BEGIN IONS PEPMASS=690.354 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=BSub_IIN_output_1_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=val-leu-pro-val-pro [IIN-based on: CCMSLIB00004679264] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489309 SCANS=11018 84.081001 4300.0 86.096497 9900.0 102.511299 2200.0 104.053299 2600.0 110.071297 11000.0 115.087097 2600.0 120.080704 15000.0 120.151802 2200.0 129.102295 8500.0 140.905106 2300.0 143.117798 3000.0 147.076599 9800.0 159.0923 2800.0 183.150894 4400.0 195.114105 3100.0 211.143906 2500.0 217.134506 4900.0 229.156998 3000.0 235.120407 2600.0 244.129807 31000.0 253.092606 2800.0 286.142914 2900.0 338.175903 4200.0 341.182312 53000.0 383.197296 5000.0 393.185913 3100.0 419.241486 5800.0 428.219208 3100.0 437.244385 16000.0 465.240997 9500.0 544.286194 3300.0 562.299011 27000.0 575.320679 4000.0 581.430176 2400.0 587.323303 50000.0 616.62207 2700.0 626.023926 2500.0 629.332886 17000.0 645.333984 9500.0 646.361023 32000.0 672.346375 4600.0 673.329895 14000.0 690.35791 300000.0 END IONS BEGIN IONS PEPMASS=674.386 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=BSub_IIN_output_1_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=val-leu-pro-val-pro [IIN-based on: CCMSLIB00004679264] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489310 SCANS=3382 75.358803 11000.0 76.201797 9700.0 76.849701 12000.0 84.044403 110000.0 84.080704 42000.0 86.096199 380000.0 87.781303 13000.0 88.321602 9300.0 90.054703 23000.0 90.365303 12000.0 98.059799 120000.0 101.070801 180000.0 102.620796 9300.0 106.439201 12000.0 109.753197 23000.0 110.071098 63000.0 112.176598 11000.0 113.576797 12000.0 113.858398 10000.0 115.086403 160000.0 115.346298 11000.0 115.369598 13000.0 120.080902 1100000.0 120.377998 11000.0 121.056503 14000.0 121.153099 11000.0 122.939796 9900.0 125.258202 9500.0 126.054901 98000.0 129.101807 32000.0 131.526306 9100.0 132.803101 11000.0 136.192001 11000.0 137.449005 11000.0 138.052399 490000.0 142.949997 12000.0 144.113998 12000.0 144.747894 12000.0 147.076401 48000.0 149.804596 9100.0 151.047699 110000.0 151.329803 100000.0 152.031799 130000.0 162.826202 23000.0 163.049194 9100.0 164.068207 40000.0 165.436401 9700.0 169.058395 410000.0 169.133408 340000.0 171.076294 58000.0 173.794098 11000.0 175.121902 14000.0 179.181396 11000.0 183.149506 540000.0 185.164795 120000.0 188.994904 13000.0 191.115494 140000.0 192.133896 9800.0 195.112198 19000.0 197.128204 300000.0 197.666397 10000.0 198.123306 78000.0 200.102997 450000.0 201.086197 300000.0 206.117294 210000.0 209.210098 13000.0 211.143906 230000.0 213.159698 220000.0 213.336502 13000.0 217.117493 53000.0 217.134293 1000000.0 218.1138 310000.0 219.079697 75000.0 219.112 40000.0 222.120895 49000.0 224.436905 13000.0 224.800293 24000.0 226.119202 750000.0 227.102295 34000.0 227.383499 22000.0 231.995697 11000.0 233.126205 30000.0 237.098602 14000.0 237.121002 620000.0 244.129196 360000.0 245.129501 550000.0 247.075104 64000.0 247.104202 10000.0 252.936798 13000.0 253.151794 370000.0 266.111298 690000.0 267.221802 12000.0 288.169586 31000.0 290.184509 13000.0 293.613007 25000.0 304.199005 370000.0 306.213196 25000.0 312.189087 11000.0 313.149902 75000.0 315.165314 14000.0 318.212402 15000.0 323.1716 70000.0 327.554901 13000.0 331.2099 300000.0 333.179688 15000.0 334.173492 1100000.0 339.204193 240000.0 341.182007 46000.0 342.180908 26000.0 344.130096 55000.0 344.176086 13000.0 349.221405 310000.0 350.166595 19000.0 350.205811 3100000.0 352.742096 14000.0 360.188385 12000.0 365.180786 12000.0 372.500793 14000.0 387.274597 140000.0 403.268494 13000000.0 410.203796 11000.0 417.212189 990000.0 418.243805 97000.0 418.375092 30000.0 428.253387 340000.0 430.229889 460000.0 431.263214 1200000.0 442.243591 12000.0 445.205688 190000.0 447.259705 200000.0 449.273987 5800000.0 460.221191 13000.0 462.232697 1100000.0 470.239105 87000.0 474.634796 15000.0 476.413513 16000.0 484.326111 510000.0 500.321808 980000.0 502.336487 220000.0 518.332581 230000.0 527.276428 480000.0 527.338928 45000.0 528.315186 830000.0 528.51593 27000.0 530.29657 54000.0 540.272522 17000.0 545.343689 330000.0 546.326782 17000000.0 557.273315 15000.0 561.291809 12000.0 563.543213 11000.0 569.379395 31000.0 575.3172 50000.0 576.884094 11000.0 611.353027 78000.0 613.369995 110000.0 628.38092 61000.0 629.364197 12000000.0 630.396606 410000.0 656.369629 220000.0 657.359619 5200000.0 674.385925 82000000.0 676.554321 32000.0 699.329224 14000.0 END IONS BEGIN IONS PEPMASS=326.705 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=BSub_IIN_output_1_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=val-leu-pro-val-pro [IIN-based on: CCMSLIB00004679264] [M+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489311 SCANS=3403 111.664398 6100.0 211.358307 6200.0 227.103897 6200.0 229.155106 12000.0 326.205597 7500.0 401.647003 6400.0 520.731384 6100.0 547.293823 6100.0 END IONS BEGIN IONS PEPMASS=652.404 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=BSub_IIN_output_1_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=val-leu-pro-val-pro [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489312 SCANS=3365 75.467102 140000.0 77.324097 32000.0 77.717499 54000.0 81.614601 33000.0 82.715797 33000.0 83.3284 310000.0 83.457703 22000.0 84.044502 1900000.0 84.081497 63000.0 84.231903 34000.0 85.4729 35000.0 86.096603 14000000.0 87.167 30000.0 88.956497 68000.0 95.6595 50000.0 98.060204 130000.0 99.091599 37000.0 99.502602 27000.0 100.075798 600000.0 100.683998 44000.0 101.070999 2000000.0 107.104599 32000.0 109.428902 48000.0 109.672699 48000.0 109.873703 59000.0 109.997002 38000.0 115.0867 3800000.0 116.070801 490000.0 117.0569 37000.0 118.479301 30000.0 122.831703 60000.0 124.476303 32000.0 125.5746 42000.0 126.055603 37000.0 126.127998 31000.0 129.066101 640000.0 130.050003 17000000.0 131.270493 68000.0 132.192795 41000.0 132.449707 73000.0 133.037796 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416.6362 74000.0 440.250885 40000000.0 478.125092 41000.0 482.064911 270000.0 492.451202 33000.0 506.332886 980000.0 509.839813 41000.0 516.404724 380000.0 516.761475 39000.0 516.909912 30000.0 517.410522 52000.0 522.157227 88000.0 553.335022 1200000.0 593.419006 120000.0 615.472473 41000.0 631.494873 39000.0 652.403015 2100000.0 655.799011 56000.0 END IONS BEGIN IONS PEPMASS=198.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Arginine from NIST14 [IIN-based on: CCMSLIB00003138270] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489313 SCANS=203 51.006802 750.0 51.387199 730.0 56.965302 1300.0 58.493599 960.0 58.5378 840.0 69.044701 930.0 71.056503 800.0 84.9599 5900.0 94.936302 830.0 95.060097 1000.0 95.148102 940.0 97.921402 850.0 105.779198 900.0 110.330498 820.0 138.052307 10000.0 143.081299 1500.0 152.069901 4400.0 153.063599 9800.0 155.078995 2100.0 174.990906 1600.0 179.085999 900.0 180.065201 2300.0 180.101898 1300.0 181.0569 7900.0 193.000595 1300.0 197.090302 3400.0 197.1297 1000.0 198.038605 1500.0 198.086197 10000.0 198.112305 30000.0 199.068207 5000.0 END IONS BEGIN IONS PEPMASS=175.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Arginine from NIST14 [IIN-based: Match] [M-H2O+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489314 SCANS=14 53.499699 4700.0 56.049801 7400.0 58.044601 4100.0 60.056 3300000.0 61.053101 20000.0 61.059502 25000.0 70.065201 5100000.0 71.0495 51000.0 71.062599 4800.0 71.068802 110000.0 72.080803 310000.0 73.084396 5200.0 82.804398 4700.0 86.059998 10000.0 88.075699 18000.0 93.697197 4800.0 97.075996 56000.0 98.060204 45000.0 112.0867 430000.0 113.0709 43000.0 113.082603 4500.0 113.0895 5400.0 114.102402 93000.0 115.086899 100000.0 115.941704 4500.0 116.0709 3000000.0 117.066498 8000.0 117.073502 81000.0 130.049301 140000.0 130.097198 1200000.0 131.100906 27000.0 132.021194 5600.0 133.096802 21000.0 139.038803 11000.0 140.081802 30000.0 141.065002 35000.0 146.658096 4700.0 147.112305 19000.0 148.045898 4600.0 157.108002 210000.0 158.093201 960000.0 158.671799 5100.0 159.076294 9200.0 159.095398 30000.0 168.904999 6100.0 174.148193 6900.0 175.117996 3100000.0 176.102402 9400.0 176.122604 110000.0 END IONS BEGIN IONS PEPMASS=150.058 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB000442 Methionine|2-amino-4-methylsulfanylbutanoic acid [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CSCCC(C(=O)O)N INCHI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489317 SCANS=104 56.0499 120000.0 56.052299 1500.0 56.965199 1800.0 57.046902 790.0 57.053001 2000.0 59.797798 780.0 60.560299 780.0 61.0112 49000.0 62.981998 6800.0 70.610298 790.0 74.023804 6500.0 74.060204 11000.0 77.005203 870.0 82.013397 1000.0 84.044098 1300.0 85.028297 1800.0 86.060097 1600.0 87.0261 14000.0 88.075897 1300.0 90.902702 1400.0 100.0242 6400.0 102.055099 34000.0 104.052597 110000.0 105.003403 5000.0 105.037102 1800.0 105.056503 3600.0 117.989998 1000.0 118.035004 1700.0 120.003098 5900.0 122.060303 6800.0 123.013802 860.0 128.019699 11000.0 132.102097 1700.0 133.031494 73000.0 134.035599 990.0 136.001404 970.0 146.030304 1800.0 150.015198 2800.0 150.054993 17000.0 150.078003 18000.0 150.091904 26000.0 150.102402 1700.0 150.126801 3100.0 151.025894 1100.0 151.046997 9200.0 151.059296 1600.0 151.0858 4300.0 END IONS BEGIN IONS PEPMASS=133.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB000442 Methionine|2-amino-4-methylsulfanylbutanoic acid [IIN-based on: CCMSLIB00000221761] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CSCCC(C(=O)O)N INCHI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489318 SCANS=143 56.0499 75000.0 56.965199 3800.0 57.033798 9600.0 57.053001 4900.0 57.070599 2000.0 58.0653 9200.0 58.995399 16000.0 59.049198 2300.0 60.044701 38000.0 61.007999 4500.0 61.0112 91000.0 66.961502 2200.0 68.049896 9500.0 69.070297 120000.0 70.0653 17000.0 70.0737 14000.0 74.023903 3500.0 74.060204 210000.0 74.063797 3400.0 74.990097 2400.0 75.026497 5300.0 75.063499 12000.0 77.005898 5600.0 82.392303 4300.0 84.0448 4800.0 85.010399 11000.0 85.028198 26000.0 86.060204 100000.0 86.096497 2100000.0 87.026199 190000.0 87.0308 2200.0 87.055397 17000.0 87.063103 11000.0 87.093903 19000.0 87.099297 250000.0 87.1726 2400.0 88.039001 37000.0 89.681198 2400.0 90.054604 430000.0 91.021202 3900.0 91.058098 37000.0 102.055199 48000.0 103.057999 4900.0 104.070702 3200.0 105.000298 10000.0 105.037102 9300.0 114.065598 11000.0 115.050697 3600.0 116.069901 5400.0 132.066101 76000.0 132.076096 210000.0 132.101898 38000.0 133.031494 71000.0 133.069397 3200.0 133.079605 20000.0 134.059097 4700.0 134.095901 4600.0 137.196106 2300.0 END IONS BEGIN IONS PEPMASS=182.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489319 SCANS=28 50.7547 1500.0 51.626301 1300.0 54.435699 1500.0 56.965199 6500.0 68.157501 1400.0 69.033699 2000.0 79.317902 1700.0 82.314201 1400.0 82.818802 1400.0 84.794296 1500.0 91.054001 73000.0 91.059799 3000.0 92.056999 1800.0 94.539902 1600.0 95.049301 26000.0 100.111702 6500.0 103.053902 2000.0 104.787201 1700.0 109.065102 3900.0 110.057198 17000.0 112.313301 1500.0 118.064003 2300.0 119.0485 190000.0 120.052803 9400.0 121.064796 6900.0 122.060204 1800.0 123.043297 310000.0 124.0476 8400.0 130.033905 2300.0 136.074905 760000.0 137.078796 27000.0 139.0392 18000.0 139.540894 2500.0 141.1017 2000.0 147.042999 150000.0 148.045898 8100.0 152.028793 3700.0 164.070496 31000.0 164.1064 3400.0 165.053696 290000.0 166.025406 7000.0 166.0578 15000.0 175.030304 31000.0 181.977707 2300.0 182.057007 270000.0 182.077896 120000.0 182.117599 10000.0 183.060699 9200.0 183.084198 3100.0 199.963394 1700.0 END IONS BEGIN IONS PEPMASS=136.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based on: CCMSLIB00003137613] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489320 SCANS=52 52.619301 920.0 56.521301 850.0 56.965199 11000.0 57.142601 920.0 58.953701 1100.0 65.038803 12000.0 80.049103 7300.0 81.069801 5000.0 81.570602 1400.0 91.0541 1500000.0 91.5373 1100.0 92.0495 50000.0 92.056999 48000.0 94.040604 2300.0 94.064796 5800.0 95.012604 2500.0 99.462196 1100.0 102.296997 1700.0 107.0495 39000.0 107.6614 1100.0 108.0438 20000.0 108.0513 1900.0 108.080902 9700.0 109.065201 34000.0 110.034203 1200.0 110.059402 1600.0 113.241501 1100.0 117.056999 2200.0 117.9897 8000.0 118.0653 58000.0 118.920601 2200.0 119.048698 750000.0 120.052803 34000.0 125.516602 1000.0 126.121696 1100.0 131.018402 15000.0 131.159393 1300.0 136.001297 6600.0 136.020996 25000.0 136.075104 760000.0 136.931198 16000.0 137.045303 52000.0 137.058899 5300.0 137.078995 42000.0 149.030106 1700.0 154.036407 2200.0 154.049194 65000.0 154.063599 1400.0 154.941696 41000.0 END IONS BEGIN IONS PEPMASS=226.045 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based on: CCMSLIB00003137613] [M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489321 SCANS=135 50.817902 730.0 52.9203 710.0 58.413101 860.0 64.213402 890.0 69.045197 3400.0 83.002197 920.0 84.080597 1600.0 87.3946 890.0 115.924103 880.0 120.879402 940.0 142.972504 870.0 167.018097 1100.0 172.953506 1100.0 175.030197 1600.0 176.022797 3900.0 180.113205 1100.0 203.010101 15000.0 203.513107 2200.0 212.015396 14000.0 212.516998 1400.0 225.123306 2000.0 226.045593 92000.0 226.065002 2300.0 226.119797 1600.0 227.048294 2000.0 227.100204 2000.0 END IONS BEGIN IONS PEPMASS=192.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Kynurenine from NIST14 [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489325 SCANS=260 56.0499 1100.0 58.065399 9200.0 71.012802 940.0 84.839699 1100.0 86.060204 1600.0 87.0439 5400.0 94.065002 35000.0 95.0681 1100.0 99.007599 18000.0 102.054199 4000.0 103.0392 2100.0 104.049698 21000.0 105.069801 1200.0 116.07 5200.0 118.065498 4900.0 120.044296 1100.0 120.080498 1500.0 122.059196 1500.0 127.044502 1000.0 131.101196 970.0 132.044403 15000.0 133.063599 1200.0 136.075195 3800.0 146.060501 130000.0 146.095093 7400.0 147.063599 5100.0 147.099106 1300.0 150.055298 39000.0 164.071198 7800.0 174.054993 43000.0 174.148697 930.0 192.015106 1400.0 192.065201 17000.0 192.100906 5300.0 192.138794 1500.0 192.159103 1200.0 END IONS BEGIN IONS PEPMASS=166.025 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Kynurenine from NIST14 [IIN-based on: CCMSLIB00003134670] [2M-H2O+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489326 SCANS=627 52.851299 900.0 56.002899 860.0 56.049801 2700.0 56.965199 160000.0 58.065701 4800.0 60.044601 9900.0 60.439701 830.0 66.9963 870.0 69.045197 2100.0 70.0653 18000.0 71.952202 5000.0 72.960098 1300.0 74.096397 1300.0 74.975197 7600.0 82.065498 1600.0 84.959999 8600.0 88.039101 15000.0 89.523499 1500.0 91.0541 7200.0 91.912201 1500.0 92.985603 2200.0 93.069801 1800.0 94.065697 1500.0 94.514702 4200.0 95.0495 36000.0 95.523201 2200.0 96.044296 1800.0 96.052299 6300.0 97.519897 1700.0 97.991203 1300.0 98.053703 1500.0 98.060303 41000.0 98.084198 1900.0 99.0336 6500.0 99.062599 1200.0 102.021797 1200.0 102.055 2400.0 102.970596 1800.0 103.053902 5200.0 103.519997 9600.0 103.5578 1100.0 106.023102 1300.0 107.030502 1200.0 108.038597 31000.0 108.540802 1600.0 109.065102 4100.0 109.532303 1500.0 109.991501 1500.0 110.5009 1000.0 111.091599 4400.0 112.022598 1100.0 113.107803 2500.0 114.055099 1600.0 115.028297 8600.0 116.018799 1400.0 116.036697 26000.0 116.5373 1800.0 117.0439 26000.0 117.518402 6800.0 117.546204 1900.0 118.033699 5500.0 118.596497 1300.0 119.048599 56000.0 120.052803 9600.0 120.080299 1700.0 121.028198 6300.0 121.064796 1500.0 123.025597 11000.0 123.043503 120000.0 123.053703 1500.0 124.033302 27000.0 124.0476 18000.0 124.5261 1400.0 125.041702 42000.0 125.543198 1800.0 126.522903 1600.0 128.001801 2200.0 129.025696 1700.0 130.033997 93000.0 130.143707 1100.0 130.535507 8000.0 131.009903 1100.0 131.024094 1300.0 132.031296 12000.0 132.064499 1400.0 132.532104 1000.0 134.047195 2200.0 134.058899 7100.0 137.058899 2200.0 138.030502 6900.0 139.038895 430000.0 139.086899 24000.0 139.541 40000.0 140.041107 2500.0 141.101898 67000.0 141.541595 1800.0 142.017303 1500.0 142.050995 1300.0 142.105606 6000.0 142.965897 2200.0 143.022705 4700.0 143.996201 2000.0 144.032303 4000.0 145.021103 19000.0 145.537598 1200.0 146.013397 4300.0 146.028503 15000.0 146.045197 1400.0 147.044907 25000.0 148.044296 83000.0 148.074997 7000.0 148.112701 1900.0 148.546204 8900.0 149.045502 2600.0 150.546204 13000.0 151.048599 1200.0 152.0289 79000.0 152.530197 10000.0 157.097107 11000.0 158.012299 4100.0 158.036804 1100.0 160.061096 2000.0 161.033905 16000.0 161.536804 2500.0 162.007202 22000.0 164.022705 4900.0 165.055695 4600.0 165.065796 4200.0 166.025604 57000.0 166.049805 2600.0 166.072098 47000.0 166.086304 41000.0 166.122894 2400.0 166.527802 7100.0 167.057404 8500.0 167.118393 1100.0 171.308304 1400.0 172.027298 1700.0 175.032303 270000.0 175.532196 34000.0 176.022797 5500.0 176.035995 1800.0 178.444199 1200.0 180.019196 5700.0 182.033707 1100.0 185.090805 2300.0 186.539505 6600.0 190.001602 1500.0 208.014404 1800.0 218.035095 2300.0 220.011993 1400.0 296.669586 1200.0 END IONS BEGIN IONS PEPMASS=166.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tropic acid from NIST14 [IIN-based on: CCMSLIB00003136298] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489327 SCANS=1 56.965302 2200.0 62.335098 800.0 67.476402 870.0 78.378304 760.0 78.975403 910.0 83.427002 850.0 84.9599 80000.0 85.8545 740.0 91.055 910.0 93.07 1000.0 96.473503 940.0 102.970703 20000.0 103.053902 9200.0 107.0485 1800.0 120.080498 240000.0 120.980499 7600.0 121.084099 14000.0 124.087196 940.0 125.963402 1400.0 125.986198 1300.0 131.048706 7300.0 138.090698 2200.0 139.039001 1200.0 142.967804 11000.0 143.966904 1200.0 143.996399 4200.0 148.044495 1100.0 149.059494 1800.0 149.691605 950.0 166.050003 1700.0 166.086502 13000.0 166.123093 1400.0 END IONS BEGIN IONS PEPMASS=149.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tropic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489328 SCANS=113 51.023602 1200.0 53.0392 6100.0 55.0182 1000.0 56.049801 4100.0 57.7243 930.0 61.011101 940.0 65.566803 1000.0 73.315498 1300.0 77.039101 1800.0 79.054604 400000.0 80.057404 14000.0 80.595497 1000.0 84.0439 1400.0 87.5606 1100.0 90.903397 1600.0 91.054001 27000.0 92.0578 1500.0 93.069801 130000.0 94.073402 5900.0 95.0494 5900.0 102.046204 1800.0 103.053902 900000.0 104.0494 25000.0 104.057404 42000.0 105.069504 15000.0 107.0494 420000.0 108.0522 19000.0 116.971703 990.0 120.080498 11000.0 121.028198 2400.0 121.064796 72000.0 121.083801 1600.0 122.067902 4400.0 130.028305 2200.0 131.049698 63000.0 131.059601 1300.0 132.052902 5300.0 133.031296 1900.0 140.326004 1000.0 148.039093 5900.0 148.074997 4000.0 148.112595 5700.0 148.978195 1600.0 149.023193 13000.0 149.059296 56000.0 149.069702 3600.0 149.940094 2100.0 150.014999 1300.0 150.053299 2300.0 150.065598 1300.0 150.077805 1300.0 150.091293 7900.0 END IONS BEGIN IONS PEPMASS=120.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Kynurenine from NIST14 [IIN-based on: CCMSLIB00003136099] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489329 SCANS=2 50.015598 15000.0 51.023399 13000.0 51.5434 6700.0 53.038898 16000.0 55.018299 8000.0 57.794701 8400.0 59.1078 7200.0 59.973202 7800.0 65.038803 10000.0 77.038597 44000.0 79.054703 130000.0 80.049301 57000.0 81.033203 13000.0 84.9599 10000.0 91.054199 940000.0 92.049599 19000.0 92.057098 37000.0 93.07 3000000.0 94.065002 62000.0 94.0728 93000.0 95.048698 140000.0 97.007797 12000.0 102.046402 43000.0 103.0541 9600000.0 104.057602 470000.0 105.044296 16000.0 105.056503 10000.0 110.183403 11000.0 118.0653 250000.0 119.073898 110000.0 119.089401 47000.0 120.080498 30000000.0 121.065002 35000.0 121.084 1400000.0 END IONS BEGIN IONS PEPMASS=209.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Kynurenine from NIST14 [IIN-based: Match] [2M-H2O+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489330 SCANS=356 72.734802 840.0 74.023804 15000.0 82.584099 830.0 88.039703 1500.0 94.064796 67000.0 95.068802 1300.0 96.145203 900.0 99.007401 4900.0 104.0494 2100.0 107.9608 1100.0 118.065102 8300.0 120.044098 13000.0 127.992104 1100.0 130.437103 1000.0 132.044296 1900.0 136.074997 25000.0 139.689606 960.0 146.060196 37000.0 147.0634 1700.0 149.059402 6000.0 150.055298 17000.0 151.196594 900.0 163.086304 10000.0 164.070496 4400.0 164.122406 930.0 174.054794 24000.0 192.065308 23000.0 208.097 1500.0 208.134094 8700.0 209.0914 4100.0 209.1315 1500.0 210.049698 4400.0 210.075699 1200.0 210.113205 3900.0 END IONS BEGIN IONS PEPMASS=103.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Kynurenine from NIST14 [IIN-based on: CCMSLIB00003136099] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489331 SCANS=88 50.015499 12000.0 50.095798 800.0 50.8298 970.0 51.022999 7900.0 53.002499 2000.0 53.0392 120000.0 54.0424 9800.0 54.044601 1000.0 55.0182 39000.0 56.049801 160000.0 56.052101 2900.0 56.965199 16000.0 57.053299 7200.0 57.988899 1100.0 58.065601 6700.0 59.0495 1300.0 60.986599 1200.0 61.011002 4800.0 63.023102 3300.0 63.262001 960.0 67.054497 1600.0 68.9972 5200.0 71.0495 1700.0 71.952103 13000.0 73.028702 1300.0 74.015297 1200.0 74.059998 33000.0 74.096298 2600.0 75.063904 1200.0 77.038399 38000.0 77.0429 1900.0 78.9972 1700.0 81.033699 71000.0 83.673798 1200.0 84.0439 1700.0 84.959702 67000.0 95.049301 510000.0 96.0522 12000.0 97.0075 22000.0 98.036102 2800.0 102.046097 180000.0 102.054901 13000.0 102.091202 11000.0 102.127296 5900.0 102.970497 15000.0 103.0429 26000.0 103.053802 4300000.0 104.057297 150000.0 104.106697 4600.0 105.044899 53000.0 105.0522 1000.0 106.047798 1400.0 120.980202 8200.0 121.064796 9700.0 122.017899 1300.0 END IONS BEGIN IONS PEPMASS=159.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based on: CCMSLIB00003136269] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489332 SCANS=131 55.934502 880.0 56.049801 18000.0 57.0341 1300.0 58.029099 910.0 58.065601 950.0 59.703098 840.0 60.044899 19000.0 72.081398 1300.0 72.584999 1000.0 72.937103 6000.0 73.012703 970.0 74.055801 1700.0 74.059998 34000.0 74.064301 1800.0 85.1763 1000.0 86.059898 67000.0 88.038902 31000.0 90.9478 1700.0 99.0438 5200.0 101.047401 1300.0 102.055 24000.0 102.091202 1300.0 104.070503 5700.0 105.069603 1200.0 113.963699 9400.0 114.055099 46000.0 115.054001 23000.0 117.0569 35000.0 117.959503 2400.0 118.065399 20000.0 123.768997 1100.0 126.043701 1100.0 129.065903 19000.0 130.064804 120000.0 131.068207 6500.0 131.082397 1100.0 131.973801 5700.0 132.066299 130000.0 132.080307 570000.0 133.083801 32000.0 139.0513 1600.0 142.065399 76000.0 143.069702 4500.0 158.059402 1400.0 158.082001 8000.0 158.097107 5000.0 158.153595 5900.0 159.068802 2400.0 159.091599 820000.0 160.061005 22000.0 160.076401 170000.0 160.095596 57000.0 161.078094 5400.0 END IONS BEGIN IONS PEPMASS=205.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489333 SCANS=288 55.432098 760.0 58.016201 840.0 62.184502 980.0 70.743202 860.0 72.080902 1200.0 72.6185 720.0 74.023804 2100.0 89.620796 1100.0 117.069 1000.0 118.0653 19000.0 130.049805 6500.0 130.064896 1500.0 131.587799 980.0 132.080399 11000.0 144.079895 23000.0 146.060394 150000.0 147.0634 5300.0 159.091599 15000.0 160.076401 2100.0 170.061203 9200.0 177.806107 950.0 188.071396 140000.0 189.073502 5300.0 END IONS BEGIN IONS PEPMASS=188.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based on: CCMSLIB00003136269] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489337 SCANS=949 53.1646 3800.0 55.0182 5700.0 55.844501 4600.0 56.049801 6200.0 63.486401 4400.0 63.564201 4100.0 65.0392 7500.0 74.213799 4400.0 77.796997 5600.0 84.326698 5100.0 89.038498 7900.0 91.053703 110000.0 91.058899 6700.0 92.0569 6300.0 102.054703 55000.0 103.053802 34000.0 115.054001 120000.0 117.056801 37000.0 117.07 240000.0 118.065201 4100000.0 119.068199 120000.0 128.049698 7300.0 132.080307 59000.0 142.065308 430000.0 143.072906 450000.0 144.044006 99000.0 144.081299 2800000.0 145.066605 49000.0 145.083801 130000.0 146.060104 15000000.0 147.063293 610000.0 155.060394 7700.0 160.076401 130000.0 170.060196 1000000.0 171.064804 42000.0 187.071701 79000.0 188.071106 3800000.0 189.073303 200000.0 189.0905 9300.0 END IONS BEGIN IONS PEPMASS=170.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based on: CCMSLIB00003136269] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489338 SCANS=77 58.330502 790.0 61.177799 760.0 66.439003 830.0 67.391197 850.0 72.044899 3200.0 82.865997 850.0 88.968498 1400.0 89.071198 2100.0 92.0495 1500.0 96.068398 1600.0 105.352203 890.0 109.075897 1600.0 111.0439 1100.0 115.0541 68000.0 115.061096 840.0 116.056702 1800.0 124.086998 2100.0 128.950607 7600.0 142.065506 100000.0 143.0681 3700.0 146.961899 6000.0 160.076401 5400.0 169.088501 1100.0 170.060394 520000.0 170.094101 10000.0 171.064194 31000.0 171.148895 6400.0 176.889801 970.0 END IONS BEGIN IONS PEPMASS=247.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=lenticin [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489339 SCANS=84 54.000301 700.0 58.943001 880.0 60.081299 53000.0 72.101196 950.0 95.501099 940.0 99.233002 950.0 118.065399 4600.0 124.087097 2100.0 124.5327 1100.0 132.011307 1700.0 132.065994 1700.0 144.079895 7200.0 146.060303 47000.0 147.0634 1100.0 160.061203 1300.0 170.060501 2000.0 188.071396 100000.0 188.088593 2000.0 189.073593 5000.0 203.554398 1000.0 247.144806 4700.0 262.334686 1100.0 END IONS BEGIN IONS PEPMASS=269.125 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=lenticin [IIN-based on: CCMSLIB00004692234] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489340 SCANS=176 65.873703 820.0 69.066498 900.0 70.184601 1200.0 72.774399 880.0 83.586304 1200.0 90.244598 860.0 92.190498 990.0 110.223999 1000.0 182.057404 19000.0 210.052704 28000.0 269.126007 5600.0 END IONS BEGIN IONS PEPMASS=271.029 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfamethizole from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489341 SCANS=1581 51.360298 990.0 53.002899 1200.0 53.0392 1800.0 54.0345 2700.0 55.018299 6900.0 65.038696 34000.0 65.042198 1400.0 67.018097 1300.0 67.042099 1200.0 68.013702 1600.0 68.049896 160000.0 69.033699 12000.0 70.029099 1500.0 78.033798 19000.0 79.017899 25000.0 79.225502 1600.0 80.050003 7800.0 82.028801 1700.0 84.959801 1500.0 92.0494 93000.0 94.064796 5400.0 95.036301 6100.0 96.044403 19000.0 103.778099 1400.0 107.126099 1200.0 108.0448 700000.0 109.0476 19000.0 109.053299 1000.0 109.6912 1200.0 110.060402 54000.0 115.020203 1500.0 116.0271 93000.0 120.055397 1400.0 156.011703 1800000.0 157.015198 53000.0 171.104401 1400.0 174.022003 7600.0 177.974792 17000.0 202.527802 1500.0 244.777496 5400.0 268.440094 1400.0 271.032593 170000.0 272.034912 9900.0 273.157013 1300.0 END IONS BEGIN IONS PEPMASS=293.012 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfamethizole from NIST14 [IIN-based on: CCMSLIB00003135796] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489342 SCANS=1592 50.007301 820.0 51.323399 830.0 55.830502 800.0 57.495499 810.0 67.5186 860.0 73.536499 990.0 77.577103 890.0 219.972397 1100.0 224.925293 1100.0 293.011505 52000.0 294.013092 1900.0 300.893005 1200.0 END IONS BEGIN IONS PEPMASS=415.254 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489343 SCANS=1470 54.969601 1100.0 61.7658 900.0 66.064201 1000.0 69.292999 990.0 73.065002 2200.0 87.0439 10000.0 89.059502 170000.0 89.065804 2200.0 90.062698 1800.0 104.467598 1100.0 107.070602 2900.0 112.016098 1300.0 112.948402 1200.0 113.008797 1200.0 131.069901 2400.0 133.085602 89000.0 133.094193 1800.0 134.088593 2000.0 159.065308 1300.0 177.110901 16000.0 216.124298 8000.0 234.922104 1200.0 239.148407 1500.0 415.154297 6400.0 416.223511 1300.0 END IONS BEGIN IONS PEPMASS=432.281 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135822] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489344 SCANS=429 60.145901 1100.0 61.2388 1100.0 67.362999 1300.0 73.065002 3100.0 75.928398 1100.0 86.808701 1200.0 87.0438 26000.0 89.059402 510000.0 90.063499 11000.0 90.612396 1300.0 99.777298 1200.0 107.070396 14000.0 117.090797 2200.0 122.105202 1300.0 124.088501 1200.0 128.948105 1100.0 131.070206 9800.0 133.085403 310000.0 134.088303 8800.0 151.096405 1600.0 175.096405 2800.0 177.111298 83000.0 178.114899 1500.0 221.140305 7700.0 233.772003 1400.0 239.148407 2100.0 283.175293 7100.0 309.189301 1600.0 323.631012 1300.0 326.018707 1300.0 327.200012 8200.0 348.023102 1200.0 364.842285 1500.0 371.183502 1700.0 371.230988 8000.0 391.789886 1500.0 415.249786 54000.0 416.255707 2800.0 447.345886 2400.0 END IONS BEGIN IONS PEPMASS=285.023 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfachloropyridazine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489345 SCANS=1582 50.3643 1900.0 53.038799 3800.0 54.0345 13000.0 55.018299 13000.0 59.025501 2300.0 60.567402 2100.0 61.700802 2000.0 65.038696 70000.0 65.042198 2900.0 67.018097 4200.0 67.042099 3600.0 68.013702 3200.0 68.049896 310000.0 68.997902 2400.0 69.033699 25000.0 69.052803 2400.0 70.029099 2400.0 77.155998 2400.0 78.033897 49000.0 79.017899 62000.0 79.225502 2600.0 80.049301 11000.0 82.028801 9700.0 83.716797 2300.0 92.0494 210000.0 93.052803 5100.0 94.064796 11000.0 95.036301 5100.0 96.044296 44000.0 108.0438 1500000.0 109.047897 43000.0 110.060402 110000.0 110.0681 2200.0 120.055397 4700.0 130.017105 130000.0 130.026901 2600.0 156.011703 3700000.0 157.015305 99000.0 174.022003 10000.0 184.075104 3400.0 191.961807 9600.0 219.042694 20000.0 235.723007 2600.0 244.777405 4900.0 285.019012 340000.0 285.055511 3000.0 286.021088 20000.0 293.482086 2600.0 END IONS BEGIN IONS PEPMASS=307.003 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfachloropyridazine from NIST14 [IIN-based on: CCMSLIB00003139546] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489346 SCANS=1593 54.310799 1100.0 75.909698 1000.0 81.636497 970.0 86.446297 970.0 89.096199 1000.0 99.6735 1200.0 113.054497 980.0 158.424301 960.0 235.363602 1100.0 269.776611 1200.0 275.736603 1100.0 306.133911 1000.0 307.004486 51000.0 308.006989 4700.0 326.919891 1100.0 END IONS BEGIN IONS PEPMASS=311.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfadimethoxine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489347 SCANS=3 53.0392 15000.0 53.179401 14000.0 53.4664 16000.0 53.479698 14000.0 54.983398 13000.0 55.0182 28000.0 65.038597 120000.0 65.623703 13000.0 68.049797 480000.0 69.033699 20000.0 70.817802 13000.0 74.577797 13000.0 78.033798 72000.0 79.017899 110000.0 82.028801 18000.0 92.049301 460000.0 93.056999 90000.0 93.515999 22000.0 95.037102 15000.0 96.044197 59000.0 108.0448 2700000.0 108.087402 15000.0 109.041298 18000.0 109.047997 130000.0 110.060097 150000.0 127.049698 190000.0 141.054092 29000.0 150.093399 14000.0 154.0616 290000.0 155.069397 390000.0 156.011597 4800000.0 156.076401 6500000.0 157.015198 150000.0 157.048294 30000.0 157.080704 230000.0 158.072495 18000.0 173.059006 210000.0 218.022705 920000.0 219.024704 32000.0 230.079605 230000.0 231.082703 23000.0 236.031799 190000.0 245.104401 1300000.0 245.130005 22000.0 246.104996 110000.0 311.079315 6800000.0 312.080688 600000.0 END IONS BEGIN IONS PEPMASS=355.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfadimethoxine from NIST14 [IIN-based on: CCMSLIB00003138938] [M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489348 SCANS=655 57.545799 1400.0 70.945702 1000.0 72.083801 1100.0 79.194099 1100.0 101.131401 1100.0 119.767601 1200.0 137.915207 1200.0 150.177307 1100.0 161.747299 1200.0 323.101013 2000.0 355.042908 49000.0 355.080811 1100.0 355.169403 29000.0 355.214111 2000.0 356.041107 1500.0 378.513794 1300.0 END IONS BEGIN IONS PEPMASS=333.062 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfadimethoxine from NIST14 [IIN-based on: CCMSLIB00003138938] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489349 SCANS=15 91.912201 6700.0 177.050598 6100.0 199.062607 5000.0 240.006195 8800.0 333.065002 1500000.0 334.064209 100000.0 END IONS BEGIN IONS PEPMASS=643.135 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Sulfadimethoxine from NIST14 [IIN-based on: CCMSLIB00003138938] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489350 SCANS=1413 102.622704 1300.0 155.253098 1400.0 333.065399 51000.0 334.064911 2900.0 334.644806 1700.0 377.01651 1500.0 END IONS BEGIN IONS PEPMASS=431.277 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Cholic acid from NIST14 [IIN-based on: CCMSLIB00003137151] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489351 SCANS=1366 55.107101 1000.0 58.1493 990.0 85.028198 11000.0 194.024399 1300.0 224.413803 1200.0 235.151001 1600.0 239.615494 1400.0 287.222687 2200.0 430.31189 4700.0 431.278595 320000.0 432.282806 36000.0 END IONS BEGIN IONS PEPMASS=373.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Cholic acid from NIST14 [IIN-based on: CCMSLIB00003137151] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489352 SCANS=531 51.431599 990.0 67.054604 1300.0 81.069801 7000.0 83.085403 1600.0 93.069901 2300.0 95.085503 7900.0 101.060097 4600.0 105.069702 7000.0 107.085197 7700.0 109.064102 1100.0 109.1008 5200.0 119.085403 8900.0 121.101501 2700.0 131.085297 5500.0 133.101303 6900.0 135.116394 5600.0 143.084396 1400.0 145.1008 11000.0 147.115906 5500.0 157.100693 4300.0 159.116898 13000.0 161.132507 6800.0 169.101105 1200.0 171.117096 1900.0 173.132706 4100.0 179.454697 1200.0 183.114899 1300.0 185.1315 7200.0 187.150101 2100.0 199.148193 14000.0 201.162399 2600.0 205.122498 1200.0 209.131607 4400.0 210.139297 1200.0 211.148407 2800.0 213.164597 12000.0 215.180801 2100.0 227.142395 4300.0 227.181305 8200.0 241.195801 4300.0 245.1521 7500.0 247.170502 6000.0 254.202301 2400.0 255.208694 1800.0 261.185791 4600.0 262.572601 1500.0 273.1828 4600.0 310.731415 1500.0 319.241302 7200.0 337.249695 7700.0 355.265106 110000.0 355.309509 2500.0 356.264801 17000.0 357.331909 1500.0 373.27359 18000.0 END IONS BEGIN IONS PEPMASS=426.321 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Cholic acid from NIST14 [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489353 SCANS=541 55.4674 1100.0 59.813202 1000.0 63.831001 1100.0 80.200996 1500.0 81.070503 1600.0 92.780998 1200.0 93.069901 1700.0 95.085602 1400.0 99.043999 1100.0 101.059097 1500.0 107.086304 1700.0 109.100899 1600.0 119.085701 2100.0 121.101601 1400.0 125.921799 1100.0 133.101395 1300.0 135.116501 2300.0 145.1008 1900.0 145.559402 1300.0 147.115997 2800.0 147.836197 1300.0 157.1008 1400.0 159.116592 5600.0 161.132599 1900.0 173.580994 1100.0 175.144608 1400.0 185.134003 1700.0 187.147797 1300.0 193.122604 2200.0 199.148102 6600.0 205.930298 1200.0 209.131699 4800.0 213.1651 4800.0 226.332901 1200.0 227.142502 2100.0 227.178299 2000.0 231.173004 1300.0 241.195908 1400.0 245.152206 7200.0 247.167007 2000.0 255.208801 2300.0 319.241486 7700.0 337.255707 7500.0 355.265015 120000.0 356.264313 12000.0 373.273987 32000.0 374.275208 2100.0 END IONS BEGIN IONS PEPMASS=286.143 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=PIPERINE [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489354 SCANS=133 55.555199 4600.0 65.659599 4900.0 67.610703 4800.0 69.066498 10000.0 69.070297 210000.0 70.0653 5300.0 83.751801 5100.0 84.080597 180000.0 86.096497 210000.0 91.133301 6100.0 104.780197 5800.0 112.075699 410000.0 112.082397 4800.0 113.079399 10000.0 114.091103 5900.0 115.0541 310000.0 115.062401 11000.0 116.0569 9200.0 117.069099 24000.0 134.095901 11000.0 135.043594 1100000.0 136.047699 47000.0 140.423996 5600.0 143.048904 390000.0 143.058594 6400.0 144.052094 25000.0 145.064301 11000.0 148.9646 6400.0 150.091599 40000.0 151.099899 110000.0 157.063507 5400.0 159.044296 93000.0 161.058899 21000.0 165.144394 6200.0 171.043106 370000.0 172.046707 11000.0 173.059402 300000.0 174.063599 7700.0 178.616394 5900.0 185.095795 23000.0 189.053894 8000.0 201.054398 6600000.0 202.058502 380000.0 202.077698 9700.0 203.070404 5600.0 215.106094 39000.0 286.145294 3500000.0 287.148987 340000.0 287.181091 8600.0 END IONS BEGIN IONS PEPMASS=308.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=PIPERINE [IIN-based on: CCMSLIB00004691702] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489355 SCANS=639 50.553398 1300.0 51.570801 1300.0 52.972599 1400.0 59.408901 1500.0 65.923401 1300.0 75.5084 1500.0 76.666702 1500.0 83.902496 1700.0 95.819801 1700.0 97.447098 1600.0 102.490799 1600.0 116.2957 1700.0 122.9543 1700.0 128.716507 1700.0 139.8685 1600.0 200.622498 2100.0 200.768097 1800.0 224.899399 1800.0 297.286591 2000.0 307.187897 1800.0 308.124512 240000.0 309.126404 24000.0 326.135895 8200.0 END IONS BEGIN IONS PEPMASS=593.262 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=PIPERINE [IIN-based on: CCMSLIB00004691702] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489356 SCANS=1367 63.926399 1200.0 79.639297 1200.0 205.192398 1400.0 236.307999 1500.0 307.412689 1500.0 308.124512 760000.0 309.091309 1800.0 309.127411 53000.0 326.135986 25000.0 349.15271 6300.0 368.183289 1600.0 462.143097 1500.0 483.412201 1700.0 END IONS BEGIN IONS PEPMASS=518.322 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489357 SCANS=1391 57.070202 11000.0 60.081299 7300.0 65.5019 1200.0 69.070297 3000.0 71.072899 3200.0 71.085999 9200.0 81.070503 2000.0 83.085403 2600.0 85.101196 6100.0 86.096497 94000.0 95.085602 6200.0 97.101196 1900.0 103.307503 1400.0 104.106903 570000.0 105.110703 11000.0 146.982101 96000.0 166.442307 1400.0 174.997406 1800.0 176.992706 2400.0 257.243408 1600.0 300.328796 1400.0 313.271088 46000.0 313.308807 1700.0 314.2789 3000.0 415.226196 5700.0 459.243988 210000.0 460.252808 25000.0 475.210785 2400.0 518.321777 39000.0 519.320923 5800.0 END IONS BEGIN IONS PEPMASS=496.338 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003139839] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489358 SCANS=1390 57.070202 1400.0 60.081299 7600.0 60.127701 1200.0 64.011803 1100.0 66.9179 1100.0 71.819298 1200.0 86.096603 28000.0 104.107002 140000.0 104.1129 1900.0 104.266296 1300.0 110.583702 1300.0 124.999603 12000.0 154.987396 1300.0 168.147903 1400.0 184.072998 160000.0 185.076706 2000.0 232.653702 1200.0 237.619202 1400.0 258.106506 1300.0 288.752411 1300.0 313.272003 2400.0 315.307007 1200.0 446.297485 1400.0 478.331085 5800.0 496.332092 10000.0 END IONS BEGIN IONS PEPMASS=399.25 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489359 SCANS=42 55.054699 7000.0 57.070202 15000.0 59.049599 1500.0 63.492298 1000.0 67.246696 940.0 68.415001 890.0 83.085403 6500.0 83.607201 1000.0 84.321701 1000.0 84.538696 970.0 98.9841 5000.0 101.095703 12000.0 143.009796 1900.0 193.025894 1500.0 199.073303 19000.0 266.082214 1200.0 299.162109 5300.0 END IONS BEGIN IONS PEPMASS=421.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=full_Ion_identity.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489360 SCANS=74 53.804298 1400.0 58.086601 2100.0 61.4515 1400.0 62.946301 1700.0 77.386002 1400.0 79.804604 1400.0 91.524803 1700.0 108.835297 1600.0 120.966301 9900.0 124.664497 1700.0 126.942398 1600.0 141.089005 24000.0 146.982101 480000.0 147.984497 2300.0 160.613693 2000.0 164.993301 3700.0 203.045197 78000.0 204.048203 1700.0 221.055603 140000.0 222.056702 1900.0 239.182999 1500.0 241.177795 3700.0 247.070908 2300.0 310.544189 1600.0 321.143005 360000.0 322.150604 13000.0 421.228912 990000.0 422.239014 81000.0 442.3172 1800.0 END IONS BEGIN IONS PEPMASS=379.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate [IIN-based on: CCMSLIB00000568347] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489361 SCANS=6299 76.058197 7000.0 77.0392 11000.0 79.458603 6400.0 80.724098 5200.0 95.049202 15000.0 104.0495 27000.0 105.033501 570000.0 113.132896 6500.0 129.0336 29000.0 130.126801 6000.0 134.965103 6200.0 147.044006 61000.0 157.028397 97000.0 165.933807 6600.0 172.581604 5600.0 175.039093 78000.0 176.062302 27000.0 177.069794 31000.0 178.077698 10000.0 179.085098 17000.0 182.096298 84000.0 183.080399 25000.0 190.048904 8300.0 195.081497 7300.0 203.071594 44000.0 204.080902 420000.0 206.096298 50000.0 207.080505 39000.0 215.946594 17000.0 222.091507 61000.0 232.075806 6100000.0 250.086304 5400000.0 268.098206 7600.0 270.281189 17000.0 348.036896 9300.0 379.282196 10000.0 END IONS BEGIN IONS PEPMASS=362.212 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489362 SCANS=6568 77.133499 2300.0 78.219299 2300.0 83.217003 2400.0 104.049301 4800.0 105.0336 56000.0 110.7416 2300.0 114.364197 2300.0 129.032501 2400.0 147.044098 3100.0 157.0289 5200.0 175.039398 8000.0 176.062698 4100.0 177.070496 5100.0 182.096405 8300.0 203.0728 5400.0 204.080902 53000.0 206.096405 5600.0 222.091904 11000.0 228.596603 2600.0 232.075897 480000.0 250.086395 270000.0 327.26181 2900.0 335.453613 2200.0 END IONS BEGIN IONS PEPMASS=384.194 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate [IIN-based on: CCMSLIB00000568347] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489363 SCANS=6601 75.356796 2500.0 111.384804 2000.0 135.708405 2200.0 142.505005 2200.0 153.516098 2300.0 156.408295 2700.0 272.068115 12000.0 384.193512 42000.0 384.272095 2700.0 401.813904 2500.0 END IONS BEGIN IONS PEPMASS=299.258 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003139643] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489364 SCANS=4413 75.618698 2400.0 79.054298 48000.0 81.07 300000.0 83.049202 29000.0 83.085602 440000.0 85.064903 27000.0 85.101097 34000.0 91.054199 59000.0 93.069801 100000.0 95.049004 5800.0 95.085503 320000.0 97.064697 63000.0 97.101097 540000.0 99.043999 4000.0 99.080399 30000.0 101.0597 13000.0 104.708801 2400.0 105.069801 96000.0 107.085403 130000.0 109.065002 16000.0 109.101097 220000.0 111.080299 40000.0 111.116699 260000.0 113.059898 5400.0 113.095901 13000.0 115.075401 21000.0 117.069702 6600.0 119.085403 140000.0 121.101097 140000.0 123.080399 36000.0 123.116699 130000.0 123.125702 6300.0 125.096001 47000.0 125.132401 76000.0 127.075203 10000.0 127.111702 7800.0 128.070404 9600.0 129.069702 5500.0 129.091003 19000.0 131.085403 7800.0 133.100998 200000.0 135.116699 120000.0 137.095993 59000.0 137.132294 59000.0 137.143005 3100.0 139.111694 40000.0 139.147995 16000.0 141.0905 14000.0 141.127106 12000.0 143.085693 5200.0 143.106705 12000.0 145.101395 5500.0 147.116699 170000.0 149.132401 130000.0 149.150497 3400.0 151.111603 75000.0 151.123199 4800.0 151.147903 40000.0 153.127197 41000.0 153.163605 3200.0 155.106598 16000.0 155.141998 4000.0 157.100601 7600.0 157.122101 7600.0 161.132401 160000.0 163.110992 2600.0 163.147903 100000.0 164.070694 3100.0 165.127396 82000.0 165.163605 41000.0 167.1427 42000.0 169.100906 3800.0 169.122192 20000.0 171.116592 5800.0 171.137802 6700.0 173.1315 3500.0 175.132797 6000.0 175.147995 120000.0 177.163498 19000.0 179.143005 79000.0 179.179001 41000.0 181.158493 37000.0 183.117996 3300.0 183.137894 9300.0 183.174194 5400.0 185.133194 3400.0 185.153595 11000.0 187.113602 2700.0 187.132599 7100.0 189.163605 87000.0 191.178604 6000.0 193.158401 67000.0 195.1745 3400.0 197.152405 4000.0 197.189499 6000.0 199.168198 8900.0 203.179199 37000.0 205.194397 8700.0 207.174103 41000.0 211.169098 8000.0 217.195099 13000.0 219.210907 18000.0 221.189499 12000.0 221.226303 38000.0 225.184204 5300.0 245.226196 290000.0 263.236786 220000.0 276.51059 3000.0 281.188904 5800.0 281.246796 8800.0 299.165985 4200.0 299.199493 26000.0 299.256897 11000.0 301.512299 2700.0 END IONS BEGIN IONS PEPMASS=281.247 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based: Match] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489365 SCANS=4559 77.038902 2300.0 79.054298 31000.0 81.07 110000.0 81.844803 2300.0 83.049301 13000.0 83.085602 120000.0 85.064796 11000.0 85.101097 9500.0 85.382797 2100.0 91.054298 29000.0 93.069901 55000.0 95.049202 2900.0 95.085503 120000.0 96.089302 2700.0 97.064796 21000.0 97.101097 130000.0 99.080399 11000.0 101.023499 6900.0 105.069901 45000.0 107.085503 50000.0 109.065102 7300.0 109.101097 92000.0 111.0439 16000.0 111.080399 14000.0 111.116699 62000.0 113.095802 3500.0 115.075302 6900.0 117.069901 3500.0 119.085403 58000.0 121.064796 9300.0 121.101097 54000.0 123.080399 21000.0 123.1166 56000.0 125.095802 14000.0 125.132599 16000.0 127.075401 5300.0 129.069504 3500.0 129.090698 5500.0 131.0858 6600.0 133.064499 3400.0 133.101105 75000.0 135.080307 4100.0 135.116699 47000.0 137.095993 21000.0 137.132401 19000.0 139.075195 3200.0 139.111404 13000.0 139.148193 4500.0 141.090897 5900.0 141.127106 3300.0 143.1064 4400.0 145.100998 6300.0 147.080597 2900.0 147.116699 71000.0 147.128403 4700.0 149.095505 4300.0 149.132401 43000.0 151.075104 5700.0 151.111603 25000.0 151.147598 15000.0 153.090698 3000.0 153.126999 13000.0 155.106796 3500.0 157.1008 5300.0 159.116898 4900.0 161.132401 56000.0 163.148102 36000.0 164.106903 2500.0 165.127304 24000.0 165.164001 12000.0 167.142807 13000.0 169.122604 6300.0 171.116806 5000.0 171.137695 3400.0 175.112305 5700.0 175.148102 45000.0 175.465607 2900.0 177.163498 3800.0 179.106201 4500.0 179.142593 19000.0 179.179199 8600.0 181.158997 9900.0 183.137894 5300.0 185.132996 2500.0 189.128296 2700.0 189.162903 25000.0 191.180099 4000.0 193.122101 7400.0 193.158707 16000.0 197.152893 3100.0 203.178894 35000.0 205.194794 4300.0 207.137802 4600.0 207.174606 13000.0 211.169601 2600.0 217.195297 6400.0 219.210907 11000.0 221.226807 23000.0 227.179398 6500.0 243.211197 2900.0 245.189194 10000.0 245.226196 100000.0 263.200897 36000.0 263.236786 78000.0 279.514801 2400.0 281.186401 4800.0 281.212189 7100.0 281.241608 3300.0 END IONS BEGIN IONS PEPMASS=317.269 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003139643] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489366 SCANS=14654 79.054398 44000.0 81.07 320000.0 83.049202 32000.0 83.085602 540000.0 85.064903 29000.0 85.101196 41000.0 87.043999 3600.0 91.0541 67000.0 93.069901 100000.0 95.049004 7500.0 95.076599 4500.0 95.085503 320000.0 97.064796 58000.0 97.101196 580000.0 99.0439 3800.0 99.080399 44000.0 101.059502 14000.0 101.0961 5400.0 105.062698 5000.0 105.069801 94000.0 107.085503 130000.0 109.064598 18000.0 109.101097 230000.0 111.080399 46000.0 111.116699 320000.0 113.059998 3300.0 113.0961 19000.0 115.075302 29000.0 115.111603 5000.0 117.069702 10000.0 119.085403 150000.0 121.063904 3100.0 121.101097 160000.0 123.080299 38000.0 123.116699 130000.0 125.096199 48000.0 125.132401 110000.0 127.075203 15000.0 127.111702 12000.0 129.070099 5100.0 129.091003 25000.0 131.085297 9600.0 133.101105 220000.0 135.116699 120000.0 137.095993 76000.0 137.132401 55000.0 139.111603 53000.0 139.148102 23000.0 140.904602 3000.0 141.091003 21000.0 141.127396 16000.0 143.085693 7100.0 143.1064 14000.0 145.101196 11000.0 147.079605 3700.0 147.116699 190000.0 149.096298 6300.0 149.132401 140000.0 151.111603 97000.0 151.147995 47000.0 153.127304 52000.0 153.163193 6500.0 155.085495 4200.0 155.106796 19000.0 157.1017 5100.0 157.122101 16000.0 159.116501 4700.0 161.132401 190000.0 163.148102 120000.0 165.127304 110000.0 165.141006 5700.0 165.163803 61000.0 167.142807 57000.0 167.155807 3900.0 169.101105 5600.0 169.122299 26000.0 171.116806 3800.0 171.138107 12000.0 173.132996 3700.0 175.148102 160000.0 177.164001 22000.0 179.142899 120000.0 179.178802 53000.0 181.101105 4300.0 181.1586 54000.0 183.116394 3500.0 183.138 22000.0 183.173996 5600.0 185.134598 4500.0 185.153793 20000.0 186.601501 3100.0 187.111893 3300.0 187.132797 7400.0 187.148697 2900.0 189.126602 3400.0 189.163605 110000.0 191.179306 9700.0 193.158493 87000.0 193.176102 4200.0 195.174393 7100.0 195.7827 3000.0 197.134796 4100.0 197.152206 16000.0 197.190002 7700.0 199.1521 3800.0 199.168793 18000.0 203.179398 36000.0 205.195404 12000.0 207.174103 57000.0 211.169296 12000.0 217.194794 14000.0 218.201004 3000.0 219.210999 21000.0 221.191696 16000.0 221.226196 50000.0 225.184692 11000.0 245.226303 420000.0 263.236786 360000.0 264.204895 4900.0 281.191711 6000.0 281.248108 19000.0 299.10321 3100.0 299.200104 8900.0 299.25769 23000.0 317.172485 11000.0 317.211395 13000.0 317.258698 17000.0 338.990814 3300.0 END IONS BEGIN IONS PEPMASS=339.251 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003139643] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489367 SCANS=4437 80.368202 2600.0 81.07 8100.0 87.752197 2100.0 91.054001 3900.0 93.069702 4200.0 95.085403 5400.0 96.044403 3000.0 97.594704 2200.0 99.080399 2600.0 105.069397 4600.0 107.085503 4500.0 109.064796 2700.0 121.101402 4400.0 122.059998 3800.0 133.101105 3000.0 147.116898 3100.0 159.116806 2700.0 161.131607 3800.0 186.888397 2600.0 248.2005 4300.0 254.172302 2400.0 281.699585 2700.0 290.247803 33000.0 303.230713 6800.0 307.274109 21000.0 321.242798 2900.0 339.250397 1100000.0 END IONS BEGIN IONS PEPMASS=263.237 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003139643] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489368 SCANS=4562 78.126404 1700.0 79.054298 8800.0 79.991699 1800.0 81.070099 38000.0 83.0494 2200.0 83.085701 4500.0 85.064796 2900.0 91.0541 11000.0 93.069801 22000.0 95.048897 3500.0 95.085503 39000.0 97.064499 3500.0 97.101196 4100.0 99.080704 4800.0 105.07 12000.0 107.085403 11000.0 109.064697 3200.0 109.101303 24000.0 113.096497 2500.0 117.07 2000.0 119.085297 13000.0 121.101501 17000.0 123.116898 15000.0 133.101105 18000.0 135.116699 12000.0 137.132507 4900.0 147.116592 12000.0 149.132095 11000.0 151.148605 2100.0 161.132904 11000.0 163.147797 7200.0 165.164398 4700.0 175.1483 8300.0 179.180099 2800.0 185.132507 2700.0 189.163193 6200.0 194.8452 2000.0 203.179199 17000.0 217.194794 3100.0 219.212601 2300.0 245.190094 4100.0 245.226303 35000.0 263.162903 6700.0 263.200806 11000.0 263.237213 56000.0 264.953705 2200.0 273.952087 2000.0 275.701294 2300.0 END IONS BEGIN IONS PEPMASS=415.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00385811-01!6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=COCC(CC1=CC=C(OC)C(OC)=C1)C(COC)CC2=CC3=C(OCO3)C(OC)=C2 INCHI=InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489369 SCANS=28 77.038803 8100.0 78.0466 8500.0 79.054398 25000.0 81.033798 27000.0 83.049301 41000.0 85.028603 45000.0 87.044296 8400.0 87.802696 3700.0 87.975304 4300.0 91.039101 11000.0 91.054298 280000.0 93.070099 14000.0 95.0494 11000.0 97.028603 7800.0 99.0439 17000.0 103.0392 7400.0 103.054398 31000.0 104.062202 31000.0 105.069901 16000.0 107.085701 290000.0 108.961197 3400.0 109.065102 6900.0 110.828499 3700.0 111.044197 55000.0 115.054199 17000.0 117.070099 96000.0 119.085701 9300000.0 127.038498 9200.0 129.054703 56000.0 133.064896 150000.0 135.080505 610000.0 145.100998 8100.0 147.065308 37000.0 157.101105 6000.0 171.116196 6900.0 281.139191 5800.0 415.209503 21000.0 END IONS BEGIN IONS PEPMASS=437.194 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00385811-01!6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole [IIN-based on: CCMSLIB00000848625] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=COCC(CC1=CC=C(OC)C(OC)=C1)C(COC)CC2=CC3=C(OCO3)C(OC)=C2 INCHI=InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489370 SCANS=15 195.683395 2700.0 253.8591 2500.0 296.651794 3300.0 303.120605 10000.0 395.608307 2900.0 436.450592 2800.0 437.193787 650000.0 END IONS BEGIN IONS PEPMASS=432.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00385811-01!6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole [IIN-based on: CCMSLIB00000848625] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=COCC(CC1=CC=C(OC)C(OC)=C1)C(COC)CC2=CC3=C(OCO3)C(OC)=C2 INCHI=InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489371 SCANS=17 78.046501 7000.0 79.054298 30000.0 81.033699 100000.0 83.0494 170000.0 83.054398 8900.0 85.028603 160000.0 87.044197 61000.0 89.551903 5300.0 89.984497 4800.0 91.039101 63000.0 91.054298 260000.0 93.070099 8700.0 95.049202 16000.0 97.028603 16000.0 99.044098 60000.0 101.0597 19000.0 103.039101 39000.0 103.054298 34000.0 104.062103 25000.0 105.069801 52000.0 105.7742 9800.0 107.085602 1100000.0 109.029297 5100.0 109.064903 13000.0 111.044197 260000.0 113.060501 12000.0 113.739197 5300.0 115.0541 12000.0 117.055603 9400.0 117.070099 60000.0 119.085602 9900000.0 127.039101 20000.0 129.054703 350000.0 133.064896 160000.0 135.080505 3600000.0 142.8871 4700.0 145.101105 21000.0 147.065201 280000.0 151.075195 7800.0 157.101105 16000.0 161.096298 10000.0 169.102203 7400.0 171.116806 11000.0 173.095703 23000.0 175.060593 11000.0 181.101501 7700.0 199.111694 12000.0 232.320404 4900.0 251.145706 8100.0 263.04071 4800.0 263.127197 5800.0 277.106506 9100.0 279.121399 5900.0 281.138397 240000.0 295.117493 15000.0 324.107605 6200.0 356.0448 5300.0 397.199707 7700.0 415.212006 210000.0 447.346008 10000.0 END IONS BEGIN IONS PEPMASS=518.322 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based on: CCMSLIB00003136631] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489372 SCANS=12473 75.9972 2400.0 81.069603 2700.0 86.096497 51000.0 88.383102 2900.0 104.106903 370000.0 124.980797 2900.0 146.981506 68000.0 176.991394 3600.0 262.191193 3300.0 313.273102 50000.0 364.061005 3300.0 415.220886 5300.0 459.247711 260000.0 512.645386 3700.0 518.322327 75000.0 END IONS BEGIN IONS PEPMASS=518.323 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based on: CCMSLIB00003136631] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489373 SCANS=12510 81.070099 9900.0 83.0858 15000.0 83.372299 2900.0 85.101303 18000.0 86.096497 100000.0 89.288696 3100.0 95.085503 28000.0 97.100899 6400.0 104.106796 19000.0 109.100899 9200.0 123.116699 6500.0 146.981705 320000.0 201.068497 2800.0 257.246185 9900.0 281.157898 2700.0 304.234589 2800.0 313.273712 170000.0 335.253296 4100.0 415.280212 9700.0 431.276703 41000.0 459.247986 220000.0 518.321777 110000.0 END IONS BEGIN IONS PEPMASS=496.342 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based on: CCMSLIB00003136631] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489374 SCANS=2309 85.100998 3700.0 86.096497 78000.0 95.085297 6600.0 104.106903 340000.0 109.616501 2600.0 121.225601 3100.0 124.999702 37000.0 163.015793 3800.0 184.073196 410000.0 258.1091 3900.0 299.257812 11000.0 303.210693 2800.0 313.274414 11000.0 381.269714 3200.0 386.764099 3000.0 478.32901 41000.0 496.339691 87000.0 END IONS BEGIN IONS PEPMASS=496.341 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489375 SCANS=12477 81.07 10000.0 83.085899 7000.0 85.101303 9400.0 86.096497 430000.0 95.085701 16000.0 98.984299 15000.0 101.937897 5800.0 104.107002 1800000.0 107.585503 5100.0 109.101097 9300.0 124.999802 160000.0 137.131607 5000.0 138.757797 4600.0 139.554993 5100.0 163.016205 16000.0 165.491898 5500.0 184.073303 2400000.0 186.587906 4800.0 194.897598 4300.0 258.109985 26000.0 299.258087 5900.0 313.273285 66000.0 409.668304 6600.0 419.254395 26000.0 478.328888 210000.0 496.3396 460000.0 END IONS BEGIN IONS PEPMASS=343.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 [IIN-based on: CCMSLIB00003138215] [M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489376 SCANS=4951 81.070099 3300.0 83.0858 3700.0 84.350601 2400.0 91.438698 1900.0 95.085701 6400.0 97.101501 3500.0 105.033501 17000.0 109.100998 4400.0 111.737602 2100.0 119.498497 2400.0 121.101303 2200.0 151.019104 2900.0 156.007706 2400.0 163.075302 21000.0 199.122894 2200.0 237.4254 2300.0 238.240494 2200.0 273.142487 3900.0 295.318604 2200.0 307.318207 5200.0 311.065002 2200.0 325.226501 5300.0 325.328888 39000.0 343.222107 270000.0 343.338715 9500.0 END IONS BEGIN IONS PEPMASS=641.479 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 [IIN-based on: CCMSLIB00003138215] [2M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489377 SCANS=9264 81.189796 3000.0 101.090401 3500.0 121.82 3300.0 128.852997 2900.0 157.525696 3300.0 200.6082 3200.0 213.686005 3100.0 248.616592 3200.0 261.717987 2900.0 343.222107 490000.0 358.596405 3600.0 641.317017 7300.0 641.418579 3900.0 END IONS BEGIN IONS PEPMASS=321.241 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 [IIN-based on: CCMSLIB00003138215] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489378 SCANS=5137 95.085602 2000.0 108.599503 2200.0 110.8685 1900.0 160.452301 2000.0 161.615402 2000.0 161.831604 2400.0 179.143402 2800.0 221.269699 2500.0 282.432892 2300.0 321.239594 100000.0 END IONS BEGIN IONS PEPMASS=263.237 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 [IIN-based: Match] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489379 SCANS=4743 79.054298 10000.0 81.070099 87000.0 83.0494 2600.0 83.085503 11000.0 85.064796 6600.0 85.101303 5100.0 91.054298 13000.0 93.069901 22000.0 95.085602 100000.0 97.064796 7700.0 97.101303 10000.0 97.481598 1800.0 99.080399 7700.0 105.069801 17000.0 107.085503 24000.0 109.101196 66000.0 111.080498 2900.0 113.096001 5200.0 119.085602 22000.0 121.101196 29000.0 123.116798 31000.0 123.366203 2100.0 127.112099 3500.0 129.842194 2300.0 133.101303 33000.0 135.116699 22000.0 137.095795 4300.0 137.132004 13000.0 137.141403 2200.0 141.127304 4300.0 147.116898 31000.0 149.132706 22000.0 151.111893 3000.0 151.148102 7100.0 161.132401 22000.0 163.148193 19000.0 165.163498 18000.0 167.143402 2200.0 175.1483 17000.0 177.163605 7100.0 179.179504 10000.0 181.159302 3700.0 184.424103 2000.0 189.163406 13000.0 191.179001 2300.0 193.158096 3200.0 200.463699 2100.0 203.180099 3200.0 217.195206 2700.0 219.210602 6500.0 222.874603 2100.0 245.226501 88000.0 255.938705 2400.0 263.237 150000.0 271.090515 2000.0 END IONS BEGIN IONS PEPMASS=279.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dibutyl phthalate from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489380 SCANS=181 76.030701 5800.0 80.947899 8600.0 81.069901 17000.0 93.033203 15000.0 93.070198 3700.0 95.085297 21000.0 97.240601 4200.0 99.080498 5200.0 107.085403 6500.0 109.101097 15000.0 111.043198 7100.0 121.028297 110000.0 121.039001 13000.0 121.101196 7600.0 147.116394 8000.0 149.023193 14000000.0 165.1259 4600.0 167.033401 62000.0 190.048492 16000.0 205.085907 130000.0 212.871902 4100.0 261.221008 4700.0 279.093597 14000.0 279.156708 5200.0 279.232605 15000.0 END IONS BEGIN IONS PEPMASS=579.293 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dibutyl phthalate from NIST14 [IIN-based on: CCMSLIB00003137108] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489381 SCANS=10900 103.6306 2900.0 110.728798 3000.0 165.179993 3100.0 185.557297 2800.0 186.050095 3000.0 301.141113 320000.0 347.649902 3200.0 500.777496 3700.0 END IONS BEGIN IONS PEPMASS=301.141 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dibutyl phthalate from NIST14 [IIN-based on: CCMSLIB00003137108] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489382 SCANS=139 85.778999 2100.0 88.692596 2000.0 101.114197 2300.0 106.163498 1900.0 139.994598 2300.0 181.626694 2500.0 230.142105 2400.0 301.140808 350000.0 304.673492 3300.0 END IONS BEGIN IONS PEPMASS=283.263 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester from NIST14 [IIN-based on: CCMSLIB00003137415] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489383 SCANS=4416 79.054398 220000.0 81.07 1000000.0 83.049202 93000.0 83.085602 1200000.0 85.064796 110000.0 85.101196 680000.0 87.080498 32000.0 91.054199 33000.0 93.069901 660000.0 93.152496 8100.0 95.049004 14000.0 95.085503 1100000.0 97.064697 560000.0 97.101196 1100000.0 99.080299 69000.0 99.116798 22000.0 101.059601 83000.0 101.0961 25000.0 104.973297 8900.0 105.069298 13000.0 107.085503 790000.0 109.101196 670000.0 111.080399 360000.0 111.116699 400000.0 113.095901 46000.0 113.132103 14000.0 115.075401 180000.0 116.900497 9700.0 121.101097 980000.0 123.1166 330000.0 125.0868 21000.0 125.0961 440000.0 125.132401 110000.0 126.882301 8500.0 127.111504 37000.0 129.090805 130000.0 129.127106 24000.0 133.101196 14000.0 135.116699 1100000.0 137.132401 150000.0 139.111694 510000.0 139.148102 27000.0 141.127502 28000.0 143.1064 99000.0 143.143295 26000.0 149.132401 910000.0 151.147903 110000.0 153.127304 360000.0 153.163895 14000.0 154.872498 11000.0 155.143204 26000.0 157.122192 77000.0 157.158997 14000.0 163.148102 560000.0 165.163895 88000.0 167.143005 260000.0 169.1586 9300.0 171.138107 48000.0 174.967804 8400.0 177.163696 440000.0 179.179703 28000.0 181.158401 200000.0 181.195404 15000.0 185.153793 47000.0 185.188705 12000.0 189.944107 10000.0 191.179398 290000.0 195.174194 140000.0 199.168793 32000.0 199.205994 25000.0 205.194794 100000.0 209.189697 120000.0 213.184998 26000.0 219.212204 11000.0 223.205902 32000.0 223.241898 25000.0 227.201096 26000.0 242.893295 9300.0 247.242004 930000.0 265.252502 500000.0 283.263092 35000.0 END IONS BEGIN IONS PEPMASS=645.503 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester from NIST14 [IIN-based on: CCMSLIB00003137415] [2M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489384 SCANS=9285 75.133102 4300.0 109.612801 3600.0 184.526001 4000.0 224.132294 3600.0 263.983185 6600.0 345.237793 4000000.0 362.168793 4700.0 403.332001 4500.0 543.761719 4900.0 587.14978 4600.0 645.484985 24000.0 END IONS BEGIN IONS PEPMASS=247.242 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester from NIST14 [IIN-based: Match] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489385 SCANS=9506 79.054298 8400.0 81.069901 17000.0 83.085602 5300.0 93.069801 18000.0 95.085503 23000.0 107.085503 18000.0 109.101097 14000.0 121.101097 30000.0 122.256798 2300.0 123.1166 8300.0 124.087097 15000.0 135.116806 31000.0 149.132401 25000.0 163.147797 12000.0 165.1633 4400.0 177.163605 8500.0 188.082993 2300.0 191.178802 7500.0 205.195007 3300.0 247.216507 4100.0 247.242004 79000.0 END IONS BEGIN IONS PEPMASS=318.3 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester from NIST14 [IIN-based on: CCMSLIB00003137415] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489386 SCANS=16733 79.054497 5000.0 81.070099 31000.0 83.049301 3400.0 83.085701 25000.0 85.065002 4100.0 85.101303 25000.0 93.070099 13000.0 95.085503 30000.0 97.064903 13000.0 97.101303 34000.0 98.199203 2800.0 99.080498 3800.0 99.117104 2500.0 100.860397 2300.0 101.060204 2200.0 107.085503 18000.0 109.101402 21000.0 111.080597 15000.0 111.116798 17000.0 115.075302 9000.0 121.100998 26000.0 123.116898 9700.0 125.096199 19000.0 125.132202 3600.0 129.091095 8800.0 135.116898 33000.0 137.132401 6500.0 139.111893 18000.0 141.126999 2900.0 142.682999 2300.0 143.106903 7200.0 149.132507 27000.0 151.148193 5900.0 153.127701 19000.0 153.813202 2300.0 157.122604 6700.0 157.157806 2700.0 163.148193 30000.0 165.163696 6100.0 167.142807 14000.0 171.138504 8600.0 177.163498 18000.0 181.158997 12000.0 185.154099 8700.0 191.179306 16000.0 195.174896 12000.0 199.169205 8000.0 205.194305 3900.0 209.190201 8200.0 213.185501 8900.0 223.206299 2600.0 227.201294 8300.0 247.242203 73000.0 265.252594 78000.0 283.263214 36000.0 295.163391 2700.0 318.242096 8400.0 342.518311 2500.0 END IONS BEGIN IONS PEPMASS=345.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester from NIST14 [IIN-based on: CCMSLIB00003137415] [M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489387 SCANS=4570 77.316299 2100.0 78.320702 2600.0 90.525497 2800.0 90.699799 2400.0 95.085602 2500.0 288.373291 2400.0 313.329895 4700.0 345.237793 600000.0 END IONS BEGIN IONS PEPMASS=265.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 5(Z),8(Z),11(Z)-Eicosatrienoic acid methyl ester from NIST14 [IIN-based on: CCMSLIB00003137415] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489388 SCANS=15791 79.054199 4000.0 81.07 12000.0 83.085503 11000.0 85.101303 4400.0 93.069801 4100.0 95.085297 19000.0 97.064598 2700.0 97.100998 9700.0 97.267303 2000.0 104.7939 2200.0 107.085602 3200.0 109.100998 12000.0 111.080399 2500.0 111.116699 3000.0 121.100899 12000.0 123.116898 3200.0 135.116699 9500.0 137.132507 2200.0 149.132202 7300.0 151.1483 2000.0 163.148102 2600.0 187.114502 1800.0 247.241196 14000.0 265.143097 2400.0 265.252014 26000.0 END IONS BEGIN IONS PEPMASS=641.475 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [2M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489389 SCANS=23279 100.300499 3100.0 108.156502 3100.0 154.693405 3200.0 162.591904 3800.0 321.241089 4200.0 343.221893 1000000.0 349.282806 3900.0 450.023895 3600.0 641.400208 4100.0 END IONS BEGIN IONS PEPMASS=939.723 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [3M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489390 SCANS=28816 76.801102 4300.0 88.638802 4000.0 107.422997 4400.0 117.828201 5400.0 146.155807 4600.0 321.240692 16000.0 331.279297 5700.0 343.22171 2500000.0 641.461304 14000.0 789.549988 6600.0 END IONS BEGIN IONS PEPMASS=619.493 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489391 SCANS=16434 85.262001 2700.0 89.838997 2900.0 101.023003 2900.0 137.873398 3600.0 157.207001 3400.0 209.3806 3400.0 277.896301 3200.0 281.091797 3200.0 321.239899 320000.0 335.786407 3800.0 402.62561 4100.0 425.528809 3600.0 588.832581 3500.0 END IONS BEGIN IONS PEPMASS=281.248 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489392 SCANS=4617 79.049896 8400.0 79.054298 150000.0 80.106903 3800.0 81.07 660000.0 83.049202 15000.0 83.085602 310000.0 85.064796 43000.0 85.101196 28000.0 91.054199 97000.0 91.864403 6600.0 91.8694 4100.0 93.069801 90000.0 95.049301 6400.0 95.085403 360000.0 97.064697 32000.0 97.101097 320000.0 99.080498 18000.0 101.0597 7900.0 105.069801 76000.0 107.085403 230000.0 109.064301 6500.0 109.101097 280000.0 111.080299 23000.0 111.109001 6800.0 111.116699 120000.0 115.075401 9400.0 119.085403 110000.0 121.100998 110000.0 123.080399 17000.0 123.116699 300000.0 125.0961 19000.0 125.132401 21000.0 127.112 6000.0 129.090897 8100.0 133.100998 170000.0 135.116699 55000.0 137.095901 26000.0 137.132401 52000.0 139.111603 15000.0 141.090698 7100.0 141.127197 400000.0 147.116699 110000.0 149.132401 46000.0 151.111694 39000.0 151.147903 31000.0 153.127502 10000.0 155.106705 4400.0 155.142303 5900.0 161.132401 88000.0 163.147903 50000.0 165.126999 24000.0 165.163895 20000.0 167.143097 11000.0 169.122406 4900.0 169.158493 25000.0 175.147797 54000.0 177.025696 3700.0 177.163605 10000.0 179.143005 20000.0 179.179398 20000.0 181.1586 17000.0 183.174194 6400.0 187.133194 6700.0 189.163498 34000.0 193.158295 12000.0 197.189697 4600.0 203.179092 9500.0 207.173599 8500.0 213.633896 3800.0 219.210693 8800.0 221.226196 11000.0 235.241302 23000.0 245.226196 130000.0 245.251694 6600.0 253.252594 34000.0 263.236786 68000.0 281.246613 40000.0 END IONS BEGIN IONS PEPMASS=343.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489393 SCANS=4725 75.571701 2300.0 91.8694 3000.0 105.033203 2200.0 109.279503 2300.0 122.582497 2300.0 168.2901 2600.0 190.272293 2200.0 203.842896 2300.0 327.637512 2700.0 336.722595 2600.0 343.221893 800000.0 END IONS BEGIN IONS PEPMASS=263.237 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based: Match] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489394 SCANS=5046 79.054398 11000.0 81.07 38000.0 83.085602 9800.0 85.064796 4000.0 91.0541 11000.0 93.069702 11000.0 94.813904 1900.0 95.079399 2200.0 95.085403 44000.0 96.199203 2100.0 97.064796 4900.0 97.101196 5800.0 99.080399 4200.0 105.069801 11000.0 107.085503 15000.0 107.8144 1900.0 109.101097 30000.0 111.0802 2500.0 119.085602 14000.0 121.101097 12000.0 123.080299 2800.0 123.116798 19000.0 133.100998 20000.0 135.117004 12000.0 137.095901 3600.0 137.132507 3000.0 141.127197 10000.0 147.116592 18000.0 149.132599 11000.0 151.1483 2400.0 161.132599 15000.0 163.147903 7000.0 165.164001 2900.0 175.148102 8800.0 181.158905 2300.0 189.163193 4600.0 219.209595 3000.0 245.226105 50000.0 263.236908 80000.0 END IONS BEGIN IONS PEPMASS=635.454 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [2M+Ca-H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489395 SCANS=8320 217.775299 3800.0 284.215607 3200.0 337.172302 2400.0 337.204407 140000.0 355.215302 210000.0 373.226013 24000.0 378.23291 7700.0 417.880493 3300.0 635.456177 99000.0 END IONS BEGIN IONS PEPMASS=245.226 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489396 SCANS=23299 80.058296 1800.0 81.070198 2500.0 91.0541 6600.0 91.866302 4900.0 93.069603 3000.0 95.085403 2200.0 105.069901 4800.0 107.084999 3100.0 109.101303 2500.0 118.915497 2000.0 119.085503 6400.0 121.101196 3800.0 133.101303 11000.0 147.116592 5100.0 149.132706 4200.0 157.114594 2100.0 161.132599 6500.0 163.147995 3900.0 175.148407 5800.0 178.165802 1900.0 186.562698 1900.0 245.226593 25000.0 END IONS BEGIN IONS PEPMASS=316.285 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489397 SCANS=4649 79.054298 150000.0 79.058899 7500.0 81.069901 990000.0 83.049004 36000.0 83.085602 820000.0 85.064796 84000.0 85.069504 9200.0 85.101196 72000.0 85.853401 5500.0 87.080399 12000.0 91.0541 120000.0 93.069801 95000.0 95.049301 6700.0 95.085403 700000.0 97.064697 86000.0 97.101097 1000000.0 99.080399 64000.0 99.117302 5400.0 101.059601 24000.0 105.069702 120000.0 107.085403 400000.0 109.064697 9700.0 109.101097 590000.0 111.080299 70000.0 111.116699 570000.0 111.124802 7600.0 113.059898 7300.0 113.096001 23000.0 115.075302 40000.0 115.111198 10000.0 119.085403 200000.0 121.092003 9500.0 121.100998 230000.0 123.080399 49000.0 123.1166 730000.0 125.095901 97000.0 125.1231 12000.0 125.132301 230000.0 127.075203 28000.0 127.1119 48000.0 129.090897 50000.0 133.100998 360000.0 135.116592 170000.0 137.095901 110000.0 137.132294 180000.0 139.111603 85000.0 139.147995 63000.0 141.090698 25000.0 141.127197 1400000.0 143.106796 40000.0 147.116592 240000.0 149.132294 170000.0 151.099899 12000.0 151.111603 180000.0 151.147903 110000.0 153.127197 80000.0 153.163605 23000.0 155.1064 41000.0 155.1427 22000.0 157.121994 35000.0 159.137695 13000.0 161.132294 280000.0 163.134094 8800.0 163.147903 210000.0 165.127304 210000.0 165.163605 110000.0 167.142899 110000.0 169.121902 50000.0 169.1586 83000.0 171.137604 42000.0 175.147903 210000.0 177.163895 50000.0 179.142807 180000.0 179.179001 140000.0 181.158493 120000.0 183.137695 50000.0 183.174194 26000.0 185.1539 50000.0 187.132706 14000.0 189.163498 140000.0 191.179199 8200.0 193.158493 160000.0 193.194901 11000.0 195.174194 24000.0 197.152893 39000.0 197.189697 20000.0 199.1689 62000.0 203.179199 48000.0 205.194595 14000.0 207.174103 120000.0 211.1689 43000.0 217.194901 26000.0 219.2099 26000.0 221.190598 27000.0 221.225906 74000.0 225.184402 28000.0 233.227005 7300.0 235.241699 140000.0 239.201202 9300.0 245.226196 820000.0 253.252304 380000.0 253.279907 11000.0 253.291199 8000.0 263.236694 820000.0 281.247192 440000.0 299.257812 2500000.0 301.26181 7700.0 END IONS BEGIN IONS PEPMASS=299.258 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489398 SCANS=4426 79.054298 170000.0 81.07 1100000.0 83.049301 29000.0 83.085602 740000.0 85.064796 99000.0 85.101196 61000.0 91.054497 99000.0 93.069901 90000.0 95.0793 27000.0 95.085403 660000.0 97.064697 54000.0 97.101097 790000.0 99.080704 47000.0 101.059799 21000.0 105.069901 94000.0 107.085503 350000.0 109.101196 490000.0 111.080399 55000.0 111.116798 370000.0 115.075104 22000.0 119.085403 200000.0 121.101196 170000.0 123.080597 30000.0 123.107597 28000.0 123.1166 590000.0 125.095802 55000.0 125.132401 130000.0 127.075203 28000.0 127.111702 21000.0 133.101105 280000.0 135.116806 110000.0 137.0961 62000.0 137.132095 110000.0 139.111603 64000.0 141.127197 1000000.0 147.116699 230000.0 149.132202 140000.0 151.111298 88000.0 151.147995 86000.0 153.127396 40000.0 155.106796 43000.0 161.132507 200000.0 163.147598 120000.0 165.127197 150000.0 165.164001 52000.0 167.142593 63000.0 169.122101 38000.0 169.158905 58000.0 175.147705 140000.0 177.163895 27000.0 179.143204 110000.0 179.179306 76000.0 181.158798 73000.0 183.137405 28000.0 183.173904 34000.0 189.163605 100000.0 193.158707 73000.0 199.168793 30000.0 203.179306 35000.0 207.174393 67000.0 219.210007 25000.0 221.225998 49000.0 235.242004 100000.0 245.226105 460000.0 253.253006 240000.0 263.236511 330000.0 281.247192 150000.0 299.257507 420000.0 END IONS BEGIN IONS PEPMASS=321.241 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489399 SCANS=4417 75.753197 2100.0 91.8666 4700.0 93.070396 2200.0 95.085403 3400.0 109.064598 2300.0 151.111404 3300.0 165.127197 15000.0 165.320908 2800.0 289.215393 7200.0 306.979706 2500.0 321.239899 1300000.0 END IONS BEGIN IONS PEPMASS=393.297 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hexanedioic acid, bis(2-ethylhexyl) ester from NIST14 [IIN-based on: CCMSLIB00003137994] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489400 SCANS=881 78.554604 2300.0 101.066704 2400.0 277.754608 2300.0 281.1716 4100.0 393.297699 110000.0 403.344391 2500.0 END IONS BEGIN IONS PEPMASS=371.315 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hexanedioic acid, bis(2-ethylhexyl) ester from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489401 SCANS=2709 83.049301 21000.0 88.918503 2100.0 101.059799 120000.0 107.881798 2600.0 110.880798 1900.0 111.044098 170000.0 129.054596 220000.0 147.065201 160000.0 171.979706 2500.0 180.541199 2500.0 199.316895 2100.0 210.850601 2500.0 212.427902 2400.0 241.179703 2700.0 259.189209 2700.0 362.574402 2800.0 387.441803 2400.0 END IONS BEGIN IONS PEPMASS=388.342 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_TissueOnly_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hexanedioic acid, bis(2-ethylhexyl) ester from NIST14 [IIN-based on: CCMSLIB00003137994] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489402 SCANS=9899 83.049301 60000.0 83.054298 3800.0 83.856598 2400.0 83.872597 2700.0 88.412903 2800.0 101.0597 490000.0 110.264 2700.0 111.043999 720000.0 113.132301 5800.0 114.879799 2900.0 129.054504 1100000.0 131.058197 3500.0 147.065094 830000.0 224.014496 3300.0 241.180099 40000.0 243.058807 4000.0 246.402802 2600.0 259.190094 55000.0 288.126099 2700.0 302.899414 2900.0 311.941589 3100.0 328.269714 2600.0 359.402588 3000.0 371.315186 10000.0 390.518494 3100.0 391.126495 3300.0 END IONS BEGIN IONS PEPMASS=231.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Asp-Pro from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489403 SCANS=38188 75.044296 2500.0 76.6502 3500.0 81.033699 6200.0 82.0653 3400.0 83.049301 2400.0 83.060997 2500.0 84.044502 15000.0 84.080902 26000.0 85.028603 5100.0 85.064903 3200.0 86.060204 10000.0 86.096603 9400.0 87.043701 2200.0 87.055298 16000.0 88.0215 6600.0 88.039398 540000.0 88.968597 3100.0 90.054802 3500.0 92.016403 4000.0 93.069397 2200.0 94.065399 2300.0 95.049202 8600.0 96.044296 3200.0 97.028297 2700.0 97.076202 3000.0 98.024002 5200.0 98.059998 10000.0 99.007797 8900.0 99.043701 3900.0 99.0914 2900.0 100.050797 9000.0 100.0756 28000.0 101.0793 11000.0 102.054901 11000.0 103.833199 1900.0 104.430397 2000.0 107.085503 2400.0 109.064598 2300.0 110.023697 18000.0 111.0438 6000.0 112.039703 3200.0 112.075798 5300.0 113.023598 2200.0 114.055 19000.0 114.091698 6700.0 115.050598 2300.0 115.0867 2900.0 116.070602 1800000.0 117.073997 35000.0 118.0867 4000.0 120.065498 14000.0 121.065102 3500.0 122.059502 2700.0 124.039398 5400.0 124.0756 2900.0 125.023399 2900.0 125.070801 170000.0 126.055298 13000.0 126.074402 18000.0 126.090897 2800.0 127.0867 14000.0 128.070602 8000.0 128.081604 7600.0 128.089905 2600.0 128.950699 6900.0 129.101898 11000.0 130.049301 4700.0 130.085999 8900.0 132.065506 19000.0 134.081207 2700.0 135.944397 2600.0 136.039001 6200.0 137.060394 2300.0 139.0392 4500.0 139.076202 2500.0 139.086594 4900.0 140.070007 9200.0 140.985397 2400.0 141.102203 4100.0 142.049896 2700.0 142.087204 3300.0 143.081696 8700.0 144.065506 8300.0 145.1008 2700.0 146.961105 5000.0 147.112595 4100.0 149.961105 2300.0 150.054901 18000.0 151.059204 3200.0 151.086899 4900.0 153.065506 18000.0 154.049805 5300.0 154.070007 3400.0 154.086105 3000.0 155.033997 2300.0 156.077499 3200.0 157.061798 2500.0 157.100006 5800.0 158.081604 2200.0 158.095001 3100.0 161.960999 6800.0 162.0336 3200.0 166.049194 2200.0 167.033997 3400.0 167.081406 23000.0 167.117798 3100.0 168.065506 65000.0 168.087097 3500.0 168.101501 9000.0 169.097504 10000.0 170.045593 2600.0 170.0811 2900.0 171.076401 660000.0 172.080093 75000.0 172.095001 3800.0 173.094101 2600.0 175.075897 2800.0 177.067001 2300.0 179.970398 2500.0 185.038696 5500.0 185.091995 93000.0 185.130096 5700.0 186.075699 3400.0 186.123596 17000.0 188.175705 2300.0 189.088898 2300.0 195.076401 110000.0 195.1147 3800.0 196.060501 1300000.0 196.078705 98000.0 197.063797 230000.0 197.086197 1200.0 197.091995 3000.0 199.0215 2100.0 199.071503 3800.0 199.107697 17000.0 203.102905 3000.0 207.711105 2100.0 207.963593 2700.0 213.086899 340000.0 213.123505 13000.0 214.070801 96000.0 214.090195 65000.0 214.110596 3900.0 214.142395 2400.0 230.980499 26000.0 231.097702 440000.0 231.135101 68000.0 231.170593 6600.0 231.188797 17000.0 232.959793 29000.0 248.991394 25000.0 250.970398 69000.0 250.996704 3700.0 END IONS BEGIN IONS PEPMASS=697.658 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 13-Docosenamide, (Z)- from NIST14 [IIN-based on: CCMSLIB00003139957] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489405 SCANS=106653 99.4963 2200.0 122.375801 3100.0 158.055893 2800.0 171.810593 2400.0 204.2966 2700.0 210.529205 2400.0 284.420502 2600.0 360.323608 1100000.0 551.450623 2500.0 576.549805 2900.0 697.506226 9600.0 699.804626 2800.0 END IONS BEGIN IONS PEPMASS=360.324 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 13-Docosenamide, (Z)- from NIST14 [IIN-based on: CCMSLIB00003139957] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489406 SCANS=106636 91.048798 3400.0 91.054199 53000.0 119.085503 7600.0 144.227203 1600.0 152.183701 1700.0 234.597 1800.0 268.299805 34000.0 313.394012 1700.0 360.323486 950000.0 360.363007 110000.0 END IONS BEGIN IONS PEPMASS=338.342 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 13-Docosenamide, (Z)- from NIST14 [IIN-based on: CCMSLIB00003139957] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489407 SCANS=111 79.054398 130000.0 81.07 780000.0 83.0494 62000.0 83.085602 1300000.0 84.080803 29000.0 85.064903 67000.0 85.101196 340000.0 86.055 13000.0 86.060097 180000.0 86.096703 35000.0 91.054298 15000.0 93.069901 300000.0 95.085503 860000.0 96.080704 8400.0 97.064796 330000.0 97.101196 1300000.0 98.096497 15000.0 99.080299 74000.0 99.1166 19000.0 100.0756 400000.0 100.112 23000.0 107.085503 330000.0 109.101196 600000.0 110.095901 11000.0 111.080399 380000.0 111.116798 630000.0 112.1119 8800.0 113.096397 39000.0 114.091301 460000.0 114.127403 17000.0 115.112198 8300.0 121.101097 570000.0 123.116699 330000.0 125.096001 270000.0 125.132401 220000.0 127.111603 16000.0 128.106903 290000.0 129.090698 13000.0 135.116699 690000.0 137.132294 160000.0 139.111603 220000.0 139.148102 60000.0 141.127808 7000.0 142.122604 190000.0 142.158905 8100.0 149.132401 500000.0 151.148102 77000.0 152.866196 7100.0 153.127304 150000.0 153.1633 19000.0 155.142899 14000.0 156.126099 12000.0 156.138306 140000.0 157.160004 8200.0 162.729706 8800.0 163.148102 300000.0 165.163605 53000.0 167.143097 100000.0 167.178894 8100.0 170.1539 130000.0 177.163498 170000.0 179.178802 33000.0 181.158798 65000.0 181.194305 7000.0 183.173996 10000.0 184.169403 110000.0 185.189301 11000.0 191.179199 130000.0 193.195404 38000.0 195.174301 53000.0 195.209793 6400.0 197.190598 14000.0 198.184799 120000.0 199.204697 8400.0 205.194702 110000.0 207.210693 52000.0 209.189301 59000.0 211.204193 8000.0 212.200699 97000.0 219.210205 89000.0 221.226303 50000.0 223.205399 49000.0 226.216507 88000.0 233.226807 63000.0 235.242294 12000.0 237.222 45000.0 240.231903 82000.0 240.268997 11000.0 247.242004 77000.0 251.237 37000.0 254.247803 86000.0 254.281204 15000.0 261.257599 31000.0 263.272614 11000.0 265.252014 41000.0 268.263702 88000.0 279.268188 25000.0 282.27951 71000.0 296.294891 32000.0 296.330902 43000.0 303.304504 880000.0 320.330292 26000.0 321.315094 1100000.0 326.504608 9300.0 338.341614 2700000.0 END IONS BEGIN IONS PEPMASS=675.677 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 13-Docosenamide, (Z)- from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489408 SCANS=3506 79.054398 89000.0 81.07 580000.0 83.049202 38000.0 83.085602 860000.0 84.080803 22000.0 85.064903 44000.0 85.101196 240000.0 86.060097 100000.0 86.096497 32000.0 86.841003 6300.0 91.054001 11000.0 93.069901 230000.0 95.049301 11000.0 95.085503 660000.0 96.080704 8000.0 97.064796 230000.0 97.101196 930000.0 98.096298 11000.0 99.080498 39000.0 99.1166 14000.0 100.0756 280000.0 100.112198 9600.0 105.069702 10000.0 107.085503 220000.0 109.101196 440000.0 110.096802 5400.0 111.080399 260000.0 111.116798 500000.0 113.0961 34000.0 113.131699 6700.0 114.091301 350000.0 114.127701 7500.0 119.085403 4900.0 121.101097 410000.0 123.116699 280000.0 125.0961 190000.0 125.1231 6600.0 125.132401 180000.0 127.111603 16000.0 128.106903 230000.0 129.091003 5300.0 135.116699 570000.0 137.132401 140000.0 137.140594 3500.0 139.111694 160000.0 139.122406 10000.0 139.147995 47000.0 141.127106 15000.0 142.122604 140000.0 142.158493 5300.0 149.132507 410000.0 151.148102 77000.0 153.127304 120000.0 153.163696 18000.0 155.142593 6900.0 156.138199 110000.0 163.148102 230000.0 165.164001 43000.0 167.142899 84000.0 167.179092 12000.0 169.158905 7400.0 170.153702 98000.0 171.175095 5300.0 177.163696 150000.0 179.179398 30000.0 181.1586 56000.0 181.194397 10000.0 183.173706 7900.0 184.169296 91000.0 185.189896 11000.0 191.179398 100000.0 193.195496 34000.0 195.1745 39000.0 197.190994 4700.0 198.184998 100000.0 199.2052 7400.0 205.194901 72000.0 207.210602 39000.0 209.189804 38000.0 209.223999 5400.0 211.205902 11000.0 212.200897 93000.0 219.210999 67000.0 221.226807 47000.0 223.205505 36000.0 223.240799 7800.0 223.789093 5100.0 225.221207 9800.0 226.216705 110000.0 233.226395 64000.0 235.242493 8400.0 237.222 29000.0 237.258606 5600.0 240.231903 92000.0 240.267899 9200.0 247.242096 73000.0 251.236603 39000.0 254.223297 8500.0 254.247696 83000.0 254.284103 14000.0 261.256897 32000.0 265.252411 35000.0 268.263214 85000.0 275.273712 4700.0 279.268707 20000.0 282.278687 76000.0 296.294403 29000.0 296.325195 30000.0 303.304504 770000.0 320.329895 20000.0 321.315094 1200000.0 338.341705 4100000.0 447.346893 27000.0 448.354401 8000.0 END IONS BEGIN IONS PEPMASS=458.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Valsartan [IIN-based on: CCMSLIB00000579796] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O INCHI="InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489409 SCANS=1162 78.204597 2000.0 79.055397 2900.0 79.640404 1900.0 81.071404 11000.0 83.046303 2000.0 83.050697 6300.0 83.0867 3000.0 85.029701 2400.0 85.061798 2200.0 85.0662 5400.0 91.055397 3400.0 93.071404 9300.0 95.045403 2100.0 95.050499 6200.0 95.087097 15000.0 97.060699 2100.0 97.066002 4500.0 97.102997 2800.0 99.039803 2300.0 99.045601 8000.0 99.081497 2000.0 105.071503 9300.0 107.087097 14000.0 108.089798 2200.0 109.066299 6800.0 109.102798 11000.0 111.074997 2100.0 111.0821 6600.0 113.060898 2800.0 113.097504 2200.0 119.087097 8900.0 121.066704 5500.0 121.102699 12000.0 122.105499 2700.0 123.0821 11000.0 123.118301 8600.0 125.060402 6700.0 125.097397 5300.0 127.076401 3800.0 131.086502 4600.0 133.065903 5100.0 133.102905 11000.0 134.105698 2100.0 135.080597 9600.0 135.118301 8300.0 137.060806 3700.0 137.097504 6300.0 137.133606 2200.0 139.076401 4400.0 139.1129 5300.0 140.054504 2300.0 143.086594 3300.0 145.102707 8300.0 147.081696 3500.0 147.118393 7000.0 149.098007 6600.0 149.133606 3400.0 151.077301 4700.0 151.112793 4400.0 153.092499 5900.0 155.086395 3000.0 157.102402 6100.0 159.081894 6500.0 159.106903 2200.0 159.1185 9300.0 160.121597 2300.0 161.097794 6800.0 161.134201 5800.0 163.076202 4300.0 163.113602 6100.0 165.056198 3000.0 165.092499 6400.0 165.128494 4100.0 169.102005 2600.0 171.081894 2500.0 171.117599 3900.0 172.121994 3200.0 173.097595 5900.0 173.134094 8800.0 175.076202 3200.0 175.111099 10000.0 175.149094 3600.0 177.091995 5700.0 177.130402 2300.0 178.077698 46000.0 179.070206 4600.0 179.085602 79000.0 180.082001 4400.0 183.117706 3800.0 185.097595 4000.0 185.133606 4900.0 187.112701 4800.0 187.149597 3100.0 188.117004 2200.0 189.092697 5700.0 189.128204 4000.0 190.067398 2200.0 191.108093 4900.0 191.143707 2500.0 193.122803 2700.0 195.102997 2800.0 197.097 3700.0 197.133194 5600.0 199.113205 3100.0 199.149994 2700.0 200.117493 2400.0 201.090698 3100.0 201.128296 3400.0 201.163696 2900.0 203.106995 3500.0 203.1436 4700.0 205.085098 2600.0 205.123901 6700.0 207.091599 190000.0 209.134094 3400.0 211.1129 3600.0 213.128204 4400.0 215.108002 4900.0 215.144394 4900.0 217.123093 3800.0 217.160995 2600.0 219.139603 4600.0 221.153793 2400.0 224.126205 17000.0 225.128403 3400.0 227.1073 2800.0 227.144302 4600.0 229.073196 30000.0 229.123001 4300.0 229.1595 3100.0 231.103302 3100.0 231.137299 4100.0 233.155304 2800.0 235.098495 2700.0 241.122894 2700.0 243.138504 3100.0 243.174103 2600.0 245.1548 3800.0 246.100006 11000.0 247.485596 2000.0 253.158997 3100.0 257.155487 3900.0 257.188293 2800.0 265.157104 3500.0 267.175293 2600.0 271.132904 42000.0 272.140411 6100.0 273.150391 2700.0 278.166107 4200.0 281.153015 2300.0 285.135986 37000.0 300.147186 320000.0 307.167908 3400.0 309.148987 2700.0 318.154205 4000.0 323.201691 2800.0 328.153595 150000.0 330.157898 7600.0 331.136108 2500.0 335.164398 3200.0 335.200195 3100.0 346.152588 22000.0 358.160706 3100.0 359.108185 2400.0 359.196106 2900.0 361.175598 3100.0 374.158295 9500.0 377.209015 4900.0 381.205597 2800.0 389.129608 11000.0 394.245087 2900.0 395.176788 3400.0 395.218506 8300.0 395.262512 3400.0 401.197388 24000.0 405.204498 3200.0 407.141815 3000.0 409.191101 2400.0 412.210693 2500.0 415.198303 13000.0 422.233612 2500.0 423.214203 12000.0 423.255798 5900.0 430.209808 78000.0 440.242493 7800.0 441.173004 9600.0 441.233704 9800.0 447.344513 4000.0 458.215393 240000.0 END IONS BEGIN IONS PEPMASS=436.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Valsartan [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O INCHI="InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489410 SCANS=236 77.034698 3900.0 77.039001 4900.0 79.054298 34000.0 80.049599 55000.0 81.033997 4300.0 81.070099 13000.0 82.065201 9500.0 83.049301 34000.0 83.085701 5800.0 84.080803 130000.0 85.064796 29000.0 91.054298 7000.0 93.069901 9800.0 95.049202 18000.0 95.085403 25000.0 96.088799 4500.0 96.631401 4300.0 97.064598 8300.0 98.059898 110000.0 99.044296 6800.0 102.091301 12000.0 105.0448 6400.0 105.070198 6500.0 107.085503 24000.0 109.064301 19000.0 109.101196 12000.0 111.0439 6900.0 111.080498 11000.0 113.059502 5100.0 115.053902 56000.0 117.057297 5900.0 118.085602 4500.0 119.085098 10000.0 121.064796 9500.0 121.101402 10000.0 123.080597 7600.0 123.116898 10000.0 125.059097 4900.0 125.095901 5600.0 127.074402 4200.0 129.044601 38000.0 129.069794 8700.0 129.895996 4000.0 130.086502 7900.0 131.085098 7300.0 133.100998 15000.0 135.079697 8800.0 135.116592 13000.0 137.096207 12000.0 139.054504 8400.0 139.074707 7400.0 139.111603 9100.0 140.049194 130000.0 141.069199 19000.0 143.085403 5500.0 145.1008 15000.0 147.080399 10000.0 147.116898 12000.0 149.0952 9400.0 151.053406 8300.0 151.074905 4700.0 151.111298 5800.0 152.061203 66000.0 152.072098 5300.0 153.069702 510000.0 154.064499 8500.0 156.138107 8700.0 157.101196 8500.0 159.117004 12000.0 161.095306 8800.0 161.132507 7600.0 163.040802 5700.0 163.053894 83000.0 163.074905 7000.0 163.112106 9300.0 164.048401 4200.0 165.055405 8800.0 165.069595 120000.0 165.091293 10000.0 166.064896 38000.0 166.078003 11000.0 167.072693 100000.0 167.085602 60000.0 168.068802 7400.0 169.065201 13000.0 169.086395 5000.0 169.100403 4400.0 171.080093 4600.0 171.116302 7000.0 173.095901 12000.0 173.132294 12000.0 175.076508 5800.0 175.111404 12000.0 177.056595 10000.0 177.070206 9700.0 177.090698 9400.0 177.127304 6700.0 178.064804 33000.0 178.077698 560000.0 179.072205 25000.0 179.085495 190000.0 180.080597 2400000.0 181.063507 43000.0 185.132599 7600.0 189.089401 5900.0 189.126495 5400.0 190.064896 2300000.0 191.072693 280000.0 191.098999 4600.0 191.106293 4400.0 192.049194 7100.0 192.054398 5200.0 192.067398 360000.0 192.080704 39000.0 193.087097 130000.0 193.102097 30000.0 194.060196 51000.0 194.096207 1100000.0 195.079498 31000.0 195.0923 32000.0 196.075302 120000.0 197.095596 7500.0 197.132507 4400.0 198.0896 4600.0 199.110794 5900.0 199.149506 5100.0 201.127304 8500.0 203.106995 5200.0 205.075897 200000.0 205.122498 8900.0 206.083801 1200000.0 207.091599 9700000.0 208.0755 810000.0 208.092499 14000.0 209.085098 9300.0 209.106903 440000.0 210.091095 1300000.0 211.112 5300.0 211.1483 8500.0 215.106796 11000.0 215.1427 10000.0 219.137604 9200.0 220.112503 7600.0 221.107101 16000.0 222.055298 8200.0 222.091797 5800.0 223.148499 4700.0 224.140503 5200.0 225.127808 5600.0 225.165695 6100.0 227.104202 5300.0 227.143005 5700.0 229.101898 7600.0 229.122192 8700.0 229.158096 7100.0 231.101105 6800.0 231.139206 7700.0 232.112793 12000.0 235.098495 6400000.0 239.142807 5700.0 243.137497 9300.0 245.153 5800.0 246.127304 19000.0 247.086304 26000.0 248.093597 7400.0 249.100693 8200.0 249.139496 23000.0 250.233307 4400.0 253.108002 84000.0 255.138794 4900.0 255.173706 5800.0 257.153809 7200.0 259.098907 5000.0 261.137787 6700.0 262.119995 6700.0 263.152893 26000.0 267.175507 4500.0 269.190308 4000.0 271.168304 5200.0 273.138702 43000.0 278.164703 21000.0 279.173889 5300.0 280.181213 4700.0 281.154114 4700.0 289.131897 5400.0 290.140015 34000.0 291.148987 6300000.0 293.164307 45000.0 295.170105 6200.0 295.207306 5500.0 297.183197 6500.0 299.161713 6000.0 301.177612 4900.0 306.171112 2200000.0 309.185913 5400.0 309.219513 6000.0 313.177887 8700.0 313.215912 8200.0 314.173096 10000.0 323.166687 6000.0 327.195496 8400.0 331.188202 5700.0 335.873505 5500.0 337.216095 11000.0 339.195007 8200.0 340.190887 17000.0 341.173309 12000.0 341.212311 7600.0 345.197601 35000.0 349.237915 8400.0 352.176514 420000.0 355.220795 15000.0 357.206909 8600.0 359.185211 8600.0 362.222504 640000.0 365.209808 7500.0 373.200104 25000.0 373.239014 8800.0 383.181396 8100.0 383.223114 18000.0 387.177002 7300.0 390.178192 4500.0 390.225891 24000.0 400.224213 14000.0 401.187714 27000.0 401.238708 27000.0 401.276398 6400.0 408.227905 28000.0 418.224304 160000.0 419.201996 34000.0 419.251007 8700.0 436.234589 52000.0 447.354095 4800.0 END IONS BEGIN IONS PEPMASS=741.195 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435824] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489411 SCANS=17856 75.026497 2600.0 81.214203 3100.0 91.057404 95000.0 93.036598 4100.0 94.504601 2400.0 97.671898 2300.0 114.073097 4400.0 149.044601 38000.0 167.055496 91000.0 190.070496 3300.0 205.399796 2600.0 221.084702 11000.0 225.042999 31000.0 227.021805 6900.0 239.095001 44000.0 268.978302 5300.0 281.051208 21000.0 283.030487 20000.0 285.009613 20000.0 299.061615 270000.0 303.01889 3100.0 322.077698 3700.0 324.987396 3800.0 341.017487 5100.0 342.997101 11000.0 344.976807 41000.0 355.070496 16000.0 359.02829 87000.0 373.082214 2800.0 415.036896 27000.0 429.088806 11000.0 530.138916 2700.0 558.529419 3000.0 741.181091 3600.0 741.510071 3700.0 END IONS BEGIN IONS PEPMASS=776.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489412 SCANS=38 75.0261 2800.0 79.760498 2300.0 91.057404 87000.0 114.073402 6500.0 135.037506 2300.0 149.044693 11000.0 162.120193 2500.0 167.055496 37000.0 223.063599 41000.0 225.042801 30000.0 227.021698 5200.0 239.094803 4300.0 268.978485 11000.0 281.0513 11000.0 283.030701 7500.0 285.009491 73000.0 297.082703 10000.0 299.061707 120000.0 303.019409 12000.0 324.983398 3000.0 341.018402 3400.0 342.996094 5700.0 344.97641 7000.0 355.069794 130000.0 358.940491 2800.0 359.028412 81000.0 371.10141 39000.0 373.080688 19000.0 415.035797 6100.0 429.089203 34000.0 445.118408 9400.0 457.494385 2600.0 554.304016 3000.0 568.018982 3300.0 568.526978 4500.0 808.78302 2900.0 END IONS BEGIN IONS PEPMASS=781.188 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435824] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489413 SCANS=322 75.0438 12000.0 85.204399 2800.0 91.057503 140000.0 92.056198 18000.0 92.061501 7300.0 93.054298 32000.0 98.842697 2900.0 99.868202 3400.0 106.793701 2700.0 114.073402 8900.0 117.497803 2700.0 124.274803 2700.0 125.253899 2600.0 132.835403 3200.0 149.0448 17000.0 150.044998 3100.0 151.041794 9900.0 162.920395 2900.0 167.055603 37000.0 168.055298 17000.0 169.051895 20000.0 172.6931 3500.0 182.371002 3000.0 223.063599 28000.0 224.064194 16000.0 225.042999 22000.0 225.060806 22000.0 226.043396 12000.0 226.062805 8900.0 227.021393 4300.0 227.0401 20000.0 228.040695 7700.0 240.096603 4800.0 241.093002 3800.0 242.093201 4600.0 268.976593 5200.0 269.976807 4800.0 270.97641 12000.0 281.053406 3800.0 282.051788 5000.0 283.049011 5200.0 285.008209 31000.0 286.009094 35000.0 287.007111 55000.0 288.00769 33000.0 289.004303 19000.0 290.007507 3500.0 297.081909 6000.0 298.080811 4400.0 299.059814 42000.0 300.061707 50000.0 301.05899 82000.0 302.060211 46000.0 303.023102 6500.0 303.056488 24000.0 304.021912 5300.0 304.056488 8300.0 305.017792 7100.0 306.01709 6600.0 343.017914 4700.0 346.980713 4500.0 347.975311 3400.0 355.070709 28000.0 356.070892 44000.0 357.06839 89000.0 358.06839 76000.0 359.027802 14000.0 359.066803 38000.0 360.027893 20000.0 360.065491 15000.0 361.026398 60000.0 362.026489 45000.0 363.0242 23000.0 364.025513 13000.0 371.101593 8200.0 372.101715 16000.0 373.100494 21000.0 374.102509 25000.0 375.087494 15000.0 376.085388 9900.0 377.0784 5900.0 417.035889 5800.0 418.036896 7100.0 421.669586 3600.0 429.089386 3500.0 430.087097 6400.0 431.0867 19000.0 432.087311 22000.0 433.085388 12000.0 434.084503 12000.0 447.116486 4600.0 447.344604 4200.0 448.02771 3300.0 449.108093 3000.0 450.100494 4300.0 497.956787 3300.0 507.105591 4300.0 578.090515 3600.0 644.326599 3600.0 692.871826 3000.0 781.187683 1500000.0 END IONS BEGIN IONS PEPMASS=283.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hexaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489414 SCANS=29 84.080597 9300.0 87.044098 240000.0 89.0597 11000000.0 91.075401 34000.0 94.844002 9400.0 107.070297 150000.0 113.059097 10000.0 117.090797 14000.0 130.086197 29000.0 131.070297 33000.0 133.0858 5300000.0 149.096603 9700.0 151.076904 8600.0 151.096405 120000.0 159.079895 8900.0 177.112 1000000.0 182.104797 7500.0 195.122803 210000.0 209.044098 15000.0 219.067398 12000.0 221.138397 28000.0 237.159698 17000.0 239.149002 230000.0 249.896194 8500.0 253.655502 8500.0 255.133896 27000.0 265.118408 16000.0 265.156189 36000.0 283.075409 49000.0 283.110596 41000.0 283.173401 1200000.0 END IONS BEGIN IONS PEPMASS=305.158 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hexaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003134614] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489415 SCANS=94 79.054199 3100.0 81.033501 3300.0 81.07 2700.0 83.049103 17000.0 84.080704 4700.0 85.028503 5700.0 86.060303 4300.0 86.096603 7000.0 86.231003 2200.0 91.054001 3700.0 93.07 4700.0 95.049103 7100.0 95.085701 4500.0 96.0438 2400.0 96.080902 2500.0 97.076103 8500.0 98.034103 2700.0 98.060097 4600.0 99.043999 5100.0 100.075699 3200.0 101.0597 30000.0 102.054604 4200.0 102.551903 2500.0 105.069603 4100.0 107.049202 2900.0 107.085503 4000.0 109.064697 5800.0 111.0271 2200.0 111.044296 3200.0 111.0802 4300.0 113.059601 4600.0 113.096497 2800.0 115.0756 4000.0 115.891098 2400.0 116.071098 3100.0 119.499199 2700.0 120.036598 2400.0 121.0644 4400.0 121.101196 3800.0 122.096199 3700.0 123.080803 6200.0 123.090103 2600.0 124.039803 2900.0 124.0755 5000.0 125.059898 5200.0 133.100906 3400.0 136.075607 5100.0 137.059097 2500.0 137.069504 2400.0 138.054306 2800.0 138.090805 4000.0 139.086197 2800.0 141.091507 3500.0 143.071198 3300.0 143.3134 6300.0 145.1008 4900.0 147.080597 3200.0 149.059601 3600.0 150.054703 4400.0 151.075897 3200.0 151.111694 6900.0 152.070404 2900.0 152.115601 6100.0 153.102097 2600.0 154.097504 29000.0 155.070496 3200.0 155.100693 16000.0 159.080994 3100.0 163.075302 3100.0 164.069901 4400.0 171.117798 2500.0 172.075897 3900.0 173.095306 5900.0 174.089798 3700.0 175.087997 3400.0 175.109894 2800.0 181.099701 2800.0 182.117294 4100.0 185.069901 3200.0 185.096497 4300.0 186.091995 3200.0 188.106598 3300.0 189.088806 3400.0 189.126801 3200.0 192.063599 2800.0 199.087296 3500.0 199.110703 4200.0 202.084396 4100.0 203.080994 5000.0 203.119904 3100.0 205.0961 4700.0 215.119095 6700.0 217.096802 9600.0 217.134796 3000.0 227.079605 4100.0 227.116302 5900.0 229.062302 3800.0 229.098404 4400.0 231.115494 4300.0 233.089996 5700.0 233.127304 4600.0 241.096298 10000.0 241.133896 7800.0 243.077499 6500.0 243.110703 20000.0 243.150604 9700.0 244.132996 3600.0 245.092194 13000.0 245.128098 8400.0 245.161804 4000.0 246.112503 5800.0 246.138397 3500.0 247.108902 3100.0 257.130402 3100.0 259.108093 23000.0 259.147797 13000.0 260.133301 5700.0 260.164612 3600.0 261.088593 4600.0 261.124603 23000.0 261.160889 23000.0 263.102692 5000.0 269.092987 22000.0 269.127899 7000.0 270.108398 3700.0 270.95401 4100.0 273.121094 3900.0 273.163086 4400.0 277.118195 9700.0 277.151001 4900.0 287.065887 9500.0 287.102905 69000.0 287.139496 59000.0 288.089996 7500.0 288.125793 9100.0 288.966888 3400.0 291.060913 8200.0 305.156586 13000000.0 END IONS BEGIN IONS PEPMASS=300.202 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hexaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003134614] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489416 SCANS=21 86.096603 29000.0 87.044098 480000.0 89.0597 26000000.0 91.075401 120000.0 95.086197 15000.0 102.054703 16000.0 107.070297 380000.0 116.070602 15000.0 117.090797 43000.0 130.085999 57000.0 131.070297 120000.0 133.0858 16000000.0 135.101303 39000.0 151.096497 410000.0 159.077896 12000.0 169.097198 18000.0 175.096405 34000.0 177.112106 5100000.0 179.128296 12000.0 195.122604 1100000.0 221.138199 250000.0 229.154907 15000.0 239.148895 890000.0 256.132904 12000.0 260.381409 12000.0 264.086304 11000.0 265.164703 83000.0 282.083313 18000.0 282.117493 11000.0 282.14621 19000.0 283.17511 13000000.0 300.091492 83000.0 300.125488 340000.0 300.158813 190000.0 END IONS BEGIN IONS PEPMASS=415.254 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489417 SCANS=306 84.080803 9800.0 85.084297 7900.0 86.096497 22000.0 87.044098 490000.0 89.0597 8700000.0 91.075401 55000.0 107.070396 110000.0 117.090797 59000.0 130.086197 23000.0 131.070099 150000.0 133.0858 5100000.0 135.101303 28000.0 136.075806 21000.0 147.080002 8200.0 151.096497 20000.0 175.096695 62000.0 177.112 1100000.0 179.127594 13000.0 194.918701 7600.0 195.122299 32000.0 220.120895 13000.0 221.138397 110000.0 239.148697 55000.0 245.118195 8000.0 255.101105 8600.0 265.164398 22000.0 283.175201 51000.0 288.126312 9000.0 309.191315 12000.0 316.11969 10000.0 327.200714 63000.0 353.030701 8700.0 360.456512 7600.0 361.126495 8900.0 369.145508 12000.0 371.228394 87000.0 380.138397 17000.0 397.096191 13000.0 397.142303 30000.0 415.139008 100000.0 415.190796 130000.0 415.253204 180000.0 END IONS BEGIN IONS PEPMASS=437.236 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003137287] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489418 SCANS=201 79.054001 4100.0 79.717598 4300.0 79.828102 4000.0 81.069901 5400.0 81.174004 3800.0 83.049103 9700.0 84.044296 4900.0 84.080803 9200.0 85.028702 5400.0 86.096603 32000.0 93.069801 5800.0 95.0494 7000.0 97.028603 4600.0 97.064796 6500.0 99.0438 7100.0 102.055199 6100.0 109.064598 11000.0 109.100899 5000.0 111.044403 6900.0 116.070702 4800.0 117.069298 3900.0 119.085197 7700.0 120.080803 40000.0 121.064499 7700.0 121.101799 4800.0 123.080299 8600.0 125.059799 6600.0 126.091003 4500.0 129.102402 8500.0 130.085602 5500.0 135.080795 5500.0 136.076004 5600.0 137.059204 8100.0 137.096603 4200.0 143.117996 9900.0 147.079803 5100.0 149.059494 6500.0 151.075104 8100.0 153.054092 4500.0 157.099899 4200.0 159.079697 5600.0 159.114807 5800.0 161.096207 7000.0 162.0914 4700.0 163.075302 9800.0 165.054306 8300.0 166.0858 15000.0 167.069794 5200.0 169.099701 5000.0 171.079697 6700.0 171.114105 9800.0 173.094803 8400.0 173.129105 7900.0 175.075302 7800.0 175.111694 6300.0 176.068405 4300.0 177.053299 5400.0 179.068695 5200.0 179.4944 4500.0 183.116699 4600.0 187.073898 7000.0 191.104599 9200.0 195.117294 4200.0 195.149704 7200.0 197.132996 4300.0 201.0905 9300.0 201.124496 4900.0 213.1595 21000.0 217.084793 8200.0 223.110901 7700.0 227.105392 8900.0 229.119507 5600.0 231.114197 8400.0 235.111099 7300.0 237.124496 7700.0 239.105698 7900.0 239.144699 6500.0 241.085297 6300.0 241.123306 7500.0 249.125305 8000.0 253.121704 9000.0 255.101593 8300.0 257.080414 6000.0 257.117798 5800.0 263.107208 5500.0 267.135986 24000.0 271.100311 5100.0 271.134186 5600.0 277.117096 9400.0 281.115509 9800.0 281.148712 5000.0 283.130615 7600.0 299.127289 7400.0 309.11261 7700.0 309.145996 5600.0 317.138794 7100.0 327.124603 8600.0 330.182587 6600.0 331.120911 6400.0 341.102905 8600.0 345.10141 7000.0 355.118988 6100.0 355.157013 5400.0 373.129791 14000.0 373.206787 9400.0 383.154785 5800.0 387.119202 10000.0 391.139893 9700.0 401.162903 14000.0 405.127106 59000.0 405.223785 5700.0 405.893494 4800.0 419.133087 21000.0 419.181885 17000.0 420.130188 7800.0 437.235809 9800000.0 END IONS BEGIN IONS PEPMASS=432.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003137287] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489419 SCANS=12 79.212402 41000.0 81.625298 45000.0 85.260101 46000.0 85.402802 40000.0 87.044098 2000000.0 87.601196 43000.0 89.0597 39000000.0 91.075104 220000.0 103.051399 45000.0 107.070297 360000.0 112.165199 42000.0 112.993698 46000.0 117.0905 320000.0 130.085403 64000.0 131.070297 880000.0 133.085907 27000000.0 135.101395 150000.0 151.096802 99000.0 161.116196 40000.0 175.096298 450000.0 177.112106 7800000.0 179.127304 46000.0 195.122696 170000.0 207.715607 47000.0 219.122696 120000.0 220.121094 110000.0 221.138397 1500000.0 223.152496 73000.0 239.148804 340000.0 254.453201 43000.0 265.163513 360000.0 283.174896 670000.0 309.190491 280000.0 321.03421 47000.0 327.201385 850000.0 353.216095 75000.0 371.226898 830000.0 397.242889 86000.0 415.253693 7200000.0 432.214691 200000.0 432.280487 180000.0 END IONS BEGIN IONS PEPMASS=459.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489420 SCANS=422 75.785896 4000.0 78.747299 4200.0 79.054497 4800.0 81.069901 7900.0 83.049103 9400.0 86.096603 25000.0 87.044197 270000.0 89.059799 3600000.0 91.075302 18000.0 93.070297 8400.0 95.049103 11000.0 98.060303 5300.0 99.044403 5500.0 107.070297 58000.0 107.085197 5100.0 109.064903 8600.0 111.044296 6100.0 113.034698 4800.0 113.059196 5200.0 116.071098 4000.0 117.090897 32000.0 119.085197 5700.0 121.064499 12000.0 123.080299 4800.0 130.085999 19000.0 131.070404 76000.0 131.0849 6600.0 133.085907 2100000.0 135.080399 6800.0 135.101303 12000.0 137.059692 5700.0 138.091003 6600.0 139.075302 9300.0 143.084793 5300.0 147.080704 7200.0 149.059906 7300.0 151.076294 7700.0 151.096497 9500.0 152.070602 4700.0 153.054901 5100.0 158.091507 4800.0 161.095596 5200.0 169.098099 4800.0 169.204498 4600.0 173.095703 4500.0 175.074493 6500.0 175.096298 37000.0 175.110992 9300.0 177.112198 460000.0 179.070404 7500.0 185.095703 6800.0 187.109299 5500.0 189.090698 5500.0 189.128098 7700.0 191.069794 6100.0 191.105301 6800.0 195.102005 4700.0 195.122192 14000.0 195.856705 4500.0 205.122406 5900.0 213.125504 6000.0 215.105301 4700.0 217.086197 5700.0 219.122299 9000.0 220.121597 11000.0 221.119293 5600.0 221.138397 40000.0 239.148605 23000.0 248.178497 4800.0 265.121613 5600.0 265.164307 5200.0 283.174805 21000.0 309.190186 5200.0 321.14621 4700.0 327.201294 17000.0 346.098785 5200.0 350.131012 5500.0 353.102112 5300.0 371.228485 16000.0 377.13089 4800.0 378.125885 7000.0 395.116211 5700.0 396.139099 6600.0 405.187592 6600.0 406.119812 8300.0 408.474701 5600.0 415.253296 13000.0 424.12381 8800.0 427.153107 5700.0 441.16861 8100.0 447.347992 18000.0 459.169189 46000.0 459.2164 64000.0 459.28009 16000.0 465.617493 4900.0 END IONS BEGIN IONS PEPMASS=481.262 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489421 SCANS=279 81.069702 8900.0 83.0494 7700.0 84.080704 12000.0 85.028603 6300.0 86.060204 9900.0 86.096497 36000.0 98.059998 6200.0 99.044197 5600.0 102.055199 5100.0 107.085297 5000.0 109.064903 9800.0 111.0439 16000.0 115.3283 5200.0 116.070702 5300.0 119.085098 8700.0 120.080902 17000.0 121.064598 5700.0 122.060097 8500.0 123.080299 9600.0 126.054703 6900.0 129.101807 5900.0 133.101501 7300.0 135.0802 9500.0 136.075302 11000.0 137.059601 10000.0 137.096497 6200.0 138.054398 5800.0 139.076096 5500.0 143.083801 5400.0 145.100906 7400.0 149.059494 12000.0 157.100006 5400.0 159.0793 6200.0 162.091904 6700.0 172.096405 7700.0 188.092407 7800.0 190.049393 12000.0 190.106995 21000.0 196.802994 5100.0 201.126602 6300.0 203.067993 6300.0 203.107101 6100.0 205.088303 5600.0 211.149506 5900.0 217.086594 8300.0 229.122406 7800.0 237.130707 5400.0 239.141998 5700.0 241.120697 6800.0 243.102203 6700.0 245.080704 6500.0 253.121796 6200.0 269.117798 11000.0 270.087585 6100.0 271.133606 6900.0 286.955688 7600.0 293.081696 8600.0 297.590515 6600.0 337.106293 6700.0 353.138 8600.0 355.114105 6600.0 357.133087 9100.0 371.149902 6200.0 375.147491 6100.0 399.144897 11000.0 438.185089 6000.0 445.103088 6600.0 463.166809 17000.0 464.165894 21000.0 481.261993 14000000.0 END IONS BEGIN IONS PEPMASS=476.307 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489422 SCANS=18 86.522697 23000.0 87.044098 1200000.0 89.0597 16000000.0 91.075203 110000.0 91.904297 27000.0 107.070396 140000.0 113.059402 34000.0 117.090797 150000.0 130.085693 45000.0 131.070206 390000.0 131.080002 16000.0 133.0858 11000000.0 135.101196 61000.0 175.096405 280000.0 177.112 3400000.0 179.126907 40000.0 195.122604 54000.0 219.122696 65000.0 220.120499 37000.0 221.138306 580000.0 221.159607 41000.0 223.154602 41000.0 239.148697 210000.0 265.164703 200000.0 283.174805 250000.0 309.191589 110000.0 327.201508 200000.0 353.217102 64000.0 371.227386 230000.0 397.24411 26000.0 415.25351 340000.0 422.384491 28000.0 441.269989 34000.0 447.346313 36000.0 459.279602 2400000.0 476.235901 68000.0 476.305511 110000.0 END IONS BEGIN IONS PEPMASS=416.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489423 SCANS=358 76.039497 42000.0 79.054398 6600.0 81.07 17000.0 83.049301 7600.0 83.085602 33000.0 85.028397 2000.0 85.064796 11000.0 87.0439 2800.0 87.273499 1700.0 89.059799 15000.0 91.054199 6400.0 93.069801 14000.0 95.049103 9500.0 95.054901 1800.0 95.085503 22000.0 96.088203 1800.0 97.064796 11000.0 97.100998 4500.0 98.984001 7000.0 99.0439 5000.0 99.080299 4100.0 101.059601 2400.0 101.096001 30000.0 105.069901 10000.0 106.073402 2000.0 107.049301 2600.0 107.085503 22000.0 108.088898 2500.0 109.064903 12000.0 109.100998 18000.0 110.104103 2100.0 111.080399 8500.0 111.1166 3300.0 115.0755 1900.0 117.069901 3600.0 119.085403 11000.0 121.064598 6600.0 121.101303 17000.0 122.103996 2500.0 123.0802 7900.0 123.116898 9200.0 124.119904 2500.0 124.999496 4600.0 125.0961 8700.0 125.132202 1900.0 126.924896 1600.0 127.075104 2800.0 127.111702 32000.0 129.069794 2000.0 130.049606 4500.0 131.085495 2900.0 133.086105 9300.0 133.101196 16000.0 134.104797 2800.0 135.043304 2000.0 135.080399 5900.0 135.116898 28000.0 137.095703 4200.0 137.132294 3900.0 139.074799 2700.0 139.111694 4300.0 141.055603 1800.0 141.090897 3800.0 143.0103 15000.0 143.085495 5100.0 145.101196 14000.0 146.104599 2900.0 147.080704 2800.0 147.116501 7300.0 148.003494 2600.0 148.060593 4200.0 149.095993 7800.0 149.132294 5800.0 151.075302 6000.0 151.111496 3800.0 153.091003 2900.0 153.127396 15000.0 157.100998 6600.0 159.080307 3000.0 159.116699 7100.0 161.095596 5900.0 161.132294 5400.0 163.075104 2300.0 163.111404 5500.0 165.090698 3200.0 165.127502 8600.0 167.106796 3000.0 169.100998 3400.0 169.122498 2600.0 171.116806 7800.0 173.0961 3700.0 173.132202 9100.0 174.1353 2700.0 175.111603 5900.0 175.147095 2700.0 176.114502 2200.0 176.151093 2200.0 177.0905 4200.0 177.112595 4200.0 177.127197 4300.0 179.105499 3100.0 182.154602 1800.0 183.116806 4600.0 185.0952 2800.0 185.131805 4400.0 187.111404 6200.0 187.148193 3400.0 189.089706 2400.0 189.126205 4500.0 189.164902 2800.0 191.106293 4100.0 191.142197 2900.0 191.179703 4400.0 193.121307 3600.0 195.117004 3500.0 195.138 2800.0 197.131897 5900.0 199.0728 120000.0 199.111206 5800.0 199.147293 3100.0 200.151596 2400.0 201.127899 4300.0 201.163406 3500.0 203.105194 2300.0 205.121902 2200.0 205.159103 2300.0 207.117798 2500.0 207.136902 2000.0 209.095398 1700.0 209.132797 3900.0 211.109894 2600.0 211.148193 3300.0 213.128403 2800.0 213.1633 4400.0 214.166397 2300.0 215.142197 3000.0 219.138397 2400.0 223.147903 2700.0 225.087799 3100.0 225.125504 2000.0 225.217499 1800.0 226.098099 1900.0 227.142899 2300.0 228.159302 27000.0 231.136993 2700.0 233.153702 2700.0 239.141296 3300.0 243.098206 2200.0 245.154404 3000.0 246.1707 3500.0 253.158096 3000.0 259.132904 3000.0 265.159302 2500.0 271.168915 3500.0 279.174988 2500.0 296.173187 2100.0 299.127014 5100.0 299.161499 99000.0 310.118713 5800.0 311.127991 2700.0 335.230896 3100.0 339.232605 2200.0 345.106293 2100.0 353.247192 5800.0 363.234711 4100.0 363.2854 3800.0 367.188904 2500.0 371.225403 2200.0 380.305206 4500.0 381.206696 2400.0 381.243011 13000.0 384.221405 4100.0 398.235687 4400.0 398.314514 6200.0 399.252014 67000.0 416.244293 19000.0 416.293915 1800.0 416.318695 2300.0 416.423401 2200.0 END IONS BEGIN IONS PEPMASS=399.252 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489424 SCANS=1 80.9739 19000.0 81.069801 30000.0 81.981796 8500.0 83.085602 9500000.0 89.059799 350000.0 89.065498 13000.0 93.832603 6500.0 95.0858 11000.0 98.9842 7100000.0 101.0961 11000000.0 102.091103 10000.0 105.069603 6800.0 107.085098 11000.0 111.992401 9700.0 116.994499 40000.0 119.086098 12000.0 119.106499 20000.0 121.100998 10000.0 124.999802 2400000.0 135.079102 7600.0 137.132599 8200.0 140.010498 16000.0 142.122498 330000.0 143.0103 6300000.0 145.099701 7200.0 145.122299 130000.0 146.153503 8700.0 149.025299 6500.0 151.015793 87000.0 155.046799 29000.0 166.027695 9100.0 169.025894 150000.0 174.184296 15000.0 181.062302 11000.0 187.036804 84000.0 191.1427 8100.0 199.072906 30000000.0 225.088593 700000.0 243.099304 950000.0 244.130493 13000.0 255.135895 110000.0 272.126312 10000.0 272.162415 13000.0 299.161804 11000000.0 325.144409 8400.0 325.176788 7700.0 326.566803 6700.0 343.187897 61000.0 355.223694 16000.0 399.250793 1600000.0 END IONS BEGIN IONS PEPMASS=421.236 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Stromatolite_DOM_Pos_with_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489425 SCANS=22 79.1381 9700.0 81.069901 22000.0 83.085297 16000.0 85.064903 12000.0 90.129501 11000.0 91.054604 9200.0 91.527802 15000.0 93.069702 31000.0 95.085602 37000.0 96.522301 8500.0 105.070099 16000.0 107.085197 25000.0 109.101402 25000.0 111.079597 9500.0 113.096298 9300.0 119.085503 21000.0 120.965897 130000.0 121.100998 14000.0 123.116501 20000.0 125.096199 14000.0 131.085297 10000.0 133.011002 9600.0 133.100693 19000.0 137.095901 11000.0 141.088303 350000.0 145.1008 14000.0 146.981598 6600000.0 147.116196 13000.0 149.133301 16000.0 151.110504 11000.0 157.101303 16000.0 159.116898 12000.0 161.095901 10000.0 164.992004 72000.0 169.100006 10000.0 171.117203 18000.0 173.132904 18000.0 175.111496 15000.0 188.008102 25000.0 197.132599 10000.0 203.044098 1300000.0 211.147705 12000.0 221.054901 2300000.0 241.177002 81000.0 247.070007 75000.0 267.176514 14000.0 277.118103 29000.0 321.143494 5900000.0 377.206696 46000.0 421.2323 19000000.0 END IONS BEGIN IONS PEPMASS=667.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Bsub-fractions-iin_Jul19.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435822] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489426 SCANS=3960 80.200104 2800.0 91.0578 14000.0 98.384598 3200.0 140.2267 3700.0 167.054504 6500.0 175.942596 3700.0 219.890106 3200.0 239.093796 7800.0 285.007385 6200.0 359.030212 20000.0 429.087708 4600.0 437.210297 4000.0 END IONS BEGIN IONS PEPMASS=702.219 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Bsub-fractions-iin_Jul19.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M-H2O+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489427 SCANS=56 81.909599 3100.0 91.057701 70000.0 96.294197 3400.0 114.073799 4900.0 120.671799 3300.0 149.045395 6200.0 167.056396 24000.0 168.938095 3200.0 223.063095 43000.0 225.044907 31000.0 227.027298 3800.0 239.097305 5400.0 268.976898 9900.0 281.051208 4100.0 283.03241 5400.0 285.011414 54000.0 297.08429 9400.0 299.061493 70000.0 303.019501 8000.0 316.176086 4500.0 342.998688 4400.0 355.069397 92000.0 359.029907 65000.0 371.101715 29000.0 373.077301 8800.0 429.087585 27000.0 445.120087 6200.0 692.43927 4800.0 END IONS BEGIN IONS PEPMASS=685.185 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Bsub-fractions-iin_Jul19.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435822] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489428 SCANS=2465 78.166603 3200.0 82.147797 3100.0 91.057899 3200.0 93.2136 3200.0 423.602386 3600.0 685.459229 4700.0 END IONS BEGIN IONS PEPMASS=705.19 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Bsub-fractions-iin_Jul19.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435820] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489429 SCANS=2421 75.043503 5500.0 75.797699 3100.0 76.400299 3300.0 79.414299 3100.0 81.773399 4300.0 91.057098 23000.0 93.0541 7400.0 93.932098 4100.0 113.442001 3600.0 114.072701 3100.0 126.457001 3300.0 167.056595 4100.0 223.306702 3800.0 225.041794 7000.0 225.064194 4700.0 227.040298 4600.0 269.979797 4100.0 280.765411 3500.0 285.007385 4500.0 286.009613 6100.0 287.00769 12000.0 288.0065 12000.0 289.010498 5000.0 300.059509 9500.0 301.062805 12000.0 302.061188 7400.0 355.069794 4800.0 356.068207 5600.0 357.070892 12000.0 358.069397 17000.0 359.069611 12000.0 361.026611 7200.0 362.024109 7100.0 363.025787 6700.0 374.0979 7900.0 705.194702 340000.0 728.250427 3700.0 END IONS BEGIN IONS PEPMASS=700.23 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Bsub-fractions-iin_Jul19.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489430 SCANS=910 91.0578 58000.0 108.073898 3000.0 125.821404 3200.0 132.061707 3300.0 148.222 3300.0 167.056595 13000.0 188.878098 3600.0 223.063995 18000.0 225.044098 17000.0 227.020798 5200.0 245.653595 3800.0 268.97699 8100.0 281.051208 4100.0 283.028015 6400.0 285.011902 45000.0 297.08429 8200.0 299.061096 69000.0 303.019501 6200.0 342.99881 5100.0 355.069611 87000.0 359.030914 42000.0 371.102814 22000.0 373.084198 8200.0 429.0867 19000.0 445.120087 4100.0 END IONS BEGIN IONS PEPMASS=721.162 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Bsub-fractions-iin_Jul19.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435820] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489431 SCANS=3959 77.546204 3200.0 89.842102 3100.0 96.412697 3300.0 103.9823 3200.0 141.627899 3500.0 183.2789 3700.0 210.207504 3900.0 250.941498 3300.0 444.141998 3500.0 665.186829 3900.0 721.163208 8600.0 END IONS BEGIN IONS PEPMASS=165.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based on: CCMSLIB00003134760] [M+HFA+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489432 SCANS=56 50.015999 170000.0 51.023998 1800000.0 53.039001 23000000.0 55.019001 1400000.0 65.039001 1900000.0 67.055 1800000.0 69.033997 230000.0 77.039001 1700000.0 79.055 160000.0 81.033997 660000.0 81.070999 1100000.0 91.055 54000000.0 92.057999 180000.0 93.07 8000000.0 94.928001 450000.0 94.954002 130000.0 95.050003 250000000.0 95.143997 170000.0 95.167999 440000.0 96.053001 1900000.0 103.055 20000000.0 105.044998 1300000.0 109.065002 10000000.0 118.879997 220000.0 119.049004 210000000.0 119.216003 210000.0 120.053001 2200000.0 121.065002 13000000.0 122.864998 1400000.0 122.902 460000.0 123.043999 550000000.0 123.182999 700000.0 123.220001 1600000.0 124.047997 6300000.0 124.244003 130000.0 137.059998 8100000.0 147.044006 99000000.0 148.048004 720000.0 165.054993 28000000.0 END IONS BEGIN IONS PEPMASS=147.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based on: CCMSLIB00003134760] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489433 SCANS=216 65.039001 460000.0 72.082001 130000.0 84.044998 940000.0 84.081001 320000.0 91.055 10000000.0 103.055 2400000.0 119.050003 33000000.0 120.053001 160000.0 130.050003 380000.0 147.044006 13000000.0 END IONS BEGIN IONS PEPMASS=136.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based on: CCMSLIB00003134760] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489434 SCANS=58 65.039001 900000.0 81.070999 140000.0 90.941002 210000.0 91.055 150000000.0 91.166 170000.0 92.057999 1500000.0 94.066002 130000.0 107.050003 3700000.0 108.081001 350000.0 109.065002 2900000.0 118.066002 4900000.0 119.050003 63000000.0 120.053001 410000.0 136.022003 6800000.0 136.076004 83000000.0 137.078995 520000.0 END IONS BEGIN IONS PEPMASS=119.049 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based on: CCMSLIB00003134760] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489435 SCANS=214 56.049999 2000000.0 65.039001 2400000.0 73.084999 1100000.0 91.055 28000000.0 102.056 1200000.0 119.050003 12000000.0 END IONS BEGIN IONS PEPMASS=182.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tyrosine from NIST14 [IIN-based: Match] [M+HFA+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489436 SCANS=7 51.023998 910000.0 53.039001 7300000.0 56.943001 650000.0 65.039001 3600000.0 72.938004 2000000.0 77.039001 1500000.0 90.941002 600000.0 90.947998 520000.0 91.055 390000000.0 91.166 430000.0 92.057999 850000.0 93.07 6400000.0 95.050003 150000000.0 103.055 16000000.0 107.050003 11000000.0 108.081001 560000.0 109.065002 13000000.0 113.963997 5800000.0 118.066002 13000000.0 118.878998 740000.0 119.049004 560000000.0 119.216003 790000.0 120.053001 2100000.0 121.065002 18000000.0 122.864998 1400000.0 123.043999 770000000.0 123.182999 570000.0 123.220001 1600000.0 124.047997 2800000.0 131.973999 1200000.0 134.699005 360000.0 135.867004 5100000.0 135.910004 1900000.0 136.076004 1800000000.0 136.237 2900000.0 136.279999 5700000.0 137.059998 6500000.0 137.078995 11000000.0 137.472 460000.0 141.959 860000.0 147.044006 290000000.0 148.048004 740000.0 154.072998 790000.0 159.968994 810000.0 164.776993 740000.0 165.054993 750000000.0 165.326996 1200000.0 166.057999 5000000.0 182.067001 890000.0 182.080994 93000000.0 END IONS BEGIN IONS PEPMASS=707.169 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435822] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489438 SCANS=966 69.149002 31000.0 91.057999 46000.0 104.237999 25000.0 182.960999 29000.0 488.285004 31000.0 707.169006 620000.0 END IONS BEGIN IONS PEPMASS=702.213 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489439 SCANS=845 53.194 17000.0 53.811001 14000.0 53.959 29000.0 55.330002 28000.0 61.011002 220000.0 61.604 35000.0 61.799999 39000.0 62.526001 29000.0 62.991001 87000.0 64.466003 22000.0 67.745003 130000.0 67.749001 55000.0 69.018997 13000.0 69.045998 53000.0 69.113998 48000.0 73.028999 37000.0 73.043999 54000.0 73.047997 3400000.0 73.052002 36000.0 74.310997 40000.0 74.848 19000.0 75.027 140000.0 75.490997 26000.0 77.005997 10000.0 79.022003 86000.0 80.25 44000.0 81.000999 24000.0 86.097 36000.0 91.057999 6500000.0 93.037003 91000.0 95.369003 17000.0 96.996002 19000.0 101.070999 24000.0 106.630997 17000.0 106.750999 20000.0 107.669998 17000.0 114.073997 1500000.0 114.443001 19000.0 116.053001 12000.0 116.875 15000.0 122.238998 16000.0 123.684998 9400.0 149.044998 430000.0 157.529999 28000.0 166.509003 36000.0 167.054993 900000.0 167.067993 12000.0 169.035995 11000.0 175.085007 10000.0 176.539001 9100.0 179.345993 32000.0 184.074005 78000.0 190.072006 22000.0 200.216995 33000.0 207.035995 59000.0 209.707993 17000.0 223.063995 1300000.0 225.042999 1900000.0 227.022995 340000.0 253.044006 8700.0 264.824005 17000.0 265.019989 55000.0 266.998993 300000.0 268.977997 770000.0 281.052002 230000.0 283.031006 530000.0 285.01001 2000000.0 297.082001 470000.0 299.062012 1900000.0 303.020996 100000.0 315.092987 110000.0 322.07901 16000.0 324.988007 58000.0 325.475006 19000.0 341.019012 34000.0 342.997986 130000.0 344.97699 17000.0 355.070007 920000.0 359.028992 1000000.0 371.101013 2500000.0 426.721985 20000.0 429.089996 770000.0 430.174011 40000.0 439.707001 19000.0 445.121002 1900000.0 449.563995 25000.0 455.230011 25000.0 456.196014 40000.0 463.130005 49000.0 497.279999 19000.0 519.140015 83000.0 519.728027 41000.0 527.182007 31000.0 553.252014 48000.0 573.31897 41000.0 637.239014 49000.0 667.172974 270000.0 702.213013 490000.0 END IONS BEGIN IONS PEPMASS=667.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435822] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489440 SCANS=3885 50.830002 2300.0 52.166 3500.0 52.761002 2000.0 53.061001 2200.0 54.956001 2600.0 56.701 3300.0 57.070999 3300.0 58.023998 2800.0 59.251999 2100.0 59.564999 2200.0 60.044998 2100.0 61.011002 20000.0 62.991001 21000.0 67.055 3200.0 67.268997 15000.0 68.564003 14000.0 69.070999 2400.0 69.614998 3400.0 70.066002 27000.0 73.047997 320000.0 73.052002 6400.0 73.388 2500.0 73.597 3700.0 75.027 15000.0 78.413002 2500.0 79.022003 20000.0 81.000999 7700.0 81.167 2400.0 86.789001 3500.0 90.944 3100.0 91.053001 7500.0 91.057999 870000.0 93.037003 25000.0 95.016998 3100.0 96.717003 4200.0 96.995003 4100.0 102.038002 4600.0 107.986 3500.0 109.069 9600.0 109.434998 2000.0 112.044998 2400.0 114.073997 260000.0 115.078003 3300.0 115.086998 15000.0 115.862999 2300.0 116.053001 2700.0 124.049004 2500.0 141.009995 2700.0 149.044998 70000.0 157.003998 2400.0 158.005005 3800.0 167.056 170000.0 190.072006 22000.0 191.052994 2600.0 205.774994 3000.0 221.085007 18000.0 223.063995 4000.0 225.042999 120000.0 227.022003 26000.0 239.095001 67000.0 251.557999 2800.0 267.0 8600.0 268.979004 31000.0 281.049011 4100.0 283.031006 11000.0 285.01001 61000.0 295.102997 8100.0 299.062012 58000.0 303.022003 8300.0 313.114014 3000.0 324.987 23000.0 341.019989 16000.0 342.997986 45000.0 344.17099 2500.0 353.315002 2800.0 355.070007 110000.0 359.028015 140000.0 359.117004 2400.0 371.10199 12000.0 373.080994 12000.0 382.042999 3700.0 384.992004 3900.0 402.964996 4500.0 418.994995 11000.0 429.088989 540000.0 437.148987 2500.0 445.118988 26000.0 447.097992 14000.0 498.605988 2700.0 524.916016 2400.0 606.557983 2500.0 667.559021 8700.0 679.903992 2600.0 END IONS BEGIN IONS PEPMASS=166.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to DL-Phenylalanine from NIST14 [IIN-based: Match] [M+HFA+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489444 SCANS=10 79.055 130000000.0 91.055 40000000.0 93.07 210000000.0 103.055 900000000.0 107.050003 270000000.0 119.908997 30000000.0 120.081001 15000000512.0 121.084 75000000.0 131.048996 410000000.0 149.059998 130000000.0 166.085999 470000000.0 END IONS BEGIN IONS PEPMASS=120.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to DL-Phenylalanine from NIST14 [IIN-based on: CCMSLIB00003135371] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489445 SCANS=32 91.055 25000000.0 93.07 88000000.0 103.055 290000000.0 120.081001 1100000000.0 END IONS BEGIN IONS PEPMASS=103.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to DL-Phenylalanine from NIST14 [IIN-based on: CCMSLIB00003135371] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489446 SCANS=210 53.039001 8100000.0 58.066002 390000.0 85.028999 230000.0 86.031998 210000.0 95.050003 4700000.0 103.040001 530000.0 103.055 35000000.0 END IONS BEGIN IONS PEPMASS=776.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489447 SCANS=896 50.266998 32000.0 55.279999 23000.0 57.263 7200.0 58.236 34000.0 60.088001 32000.0 61.011002 180000.0 62.952999 7600.0 62.991001 110000.0 64.549004 32000.0 66.546997 24000.0 68.964996 12000.0 69.031998 85000.0 73.047997 2500000.0 73.052002 110000.0 73.945999 22000.0 75.027 150000.0 75.541 37000.0 76.035004 26000.0 77.670998 32000.0 79.022003 100000.0 82.990997 9100.0 83.504997 32000.0 85.570999 8800.0 86.968002 34000.0 91.057999 5000000.0 93.037003 63000.0 97.719002 8000.0 99.510002 8600.0 107.593002 26000.0 108.644997 32000.0 110.295998 28000.0 114.073997 1100000.0 118.920998 9400.0 132.578995 25000.0 145.841003 33000.0 149.044998 390000.0 167.056 760000.0 167.067001 9000.0 168.108994 24000.0 175.169998 34000.0 183.494995 36000.0 184.074005 16000.0 190.070999 9800.0 223.063995 560000.0 225.042999 1200000.0 227.022995 190000.0 239.095993 12000.0 266.998993 190000.0 268.979004 520000.0 281.053009 250000.0 283.031006 430000.0 285.01001 1400000.0 297.083008 230000.0 299.062012 1400000.0 303.019989 160000.0 315.266998 25000.0 322.082001 35000.0 341.019989 45000.0 342.997009 130000.0 344.976013 54000.0 355.070007 520000.0 359.028992 670000.0 371.10199 1400000.0 374.872986 9000.0 389.112 230000.0 429.089996 240000.0 445.121002 790000.0 503.109985 480000.0 519.140015 170000.0 629.190979 36000.0 741.195007 230000.0 748.697998 9500.0 761.80603 56000.0 776.232971 300000.0 END IONS BEGIN IONS PEPMASS=781.188 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435824] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489448 SCANS=1413 53.617001 29000.0 69.126999 27000.0 72.123001 27000.0 73.047997 70000.0 91.057999 110000.0 102.959 28000.0 112.503998 28000.0 116.468002 34000.0 130.179993 29000.0 157.884003 31000.0 271.816986 32000.0 620.380981 36000.0 781.187012 400000.0 812.487 38000.0 END IONS BEGIN IONS PEPMASS=741.195 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435824] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489449 SCANS=3848 53.643002 2300.0 54.943001 2300.0 55.514 2200.0 56.102001 2100.0 57.425999 2200.0 59.695999 2500.0 59.733002 2200.0 61.011002 7300.0 62.991001 7500.0 63.497002 2400.0 67.055 3000.0 73.047997 100000.0 75.027 8100.0 79.022003 6400.0 81.070999 3200.0 83.764 2200.0 87.263 2200.0 91.057999 290000.0 93.109001 2400.0 95.085999 3900.0 99.656998 2100.0 100.542 2300.0 104.846001 2300.0 114.073997 82000.0 126.152 2300.0 137.451004 2100.0 149.044998 42000.0 167.056 100000.0 190.072006 12000.0 190.453995 2400.0 221.085007 12000.0 221.511002 2500.0 225.042999 32000.0 227.022995 10000.0 239.095001 30000.0 267.0 17000.0 268.979004 9500.0 281.049988 27000.0 283.031006 33000.0 285.01001 22000.0 288.878998 2600.0 294.622986 2500.0 295.105011 2600.0 299.062012 190000.0 299.096008 4300.0 311.906006 2800.0 322.07901 7200.0 324.985992 3100.0 342.997009 9100.0 344.97699 29000.0 355.071014 22000.0 359.028992 24000.0 367.993988 4600.0 415.037994 3800.0 429.088989 72000.0 465.095001 2900.0 501.022003 2700.0 503.108002 130000.0 517.919006 3300.0 565.671997 3000.0 772.117981 2700.0 END IONS BEGIN IONS PEPMASS=538.281 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489450 SCANS=1013 107.085999 12000.0 148.003998 2700000.0 319.243011 16000.0 337.252991 82000.0 359.234985 150000.0 377.244995 57000.0 395.256012 320000.0 413.265991 390000.0 484.247009 410000.0 502.256012 120000.0 520.267029 120000.0 538.280029 2600000.0 END IONS BEGIN IONS PEPMASS=498.288 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003134637] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489451 SCANS=749 50.470001 25000.0 52.973 12000.0 55.019001 41000.0 55.055 590000.0 56.451 30000.0 57.452 24000.0 58.459999 34000.0 58.848999 31000.0 59.369999 34000.0 60.973 35000.0 65.039001 34000.0 66.099998 36000.0 66.939003 25000.0 67.055 440000.0 67.264 42000.0 67.267998 22000.0 67.321999 120000.0 67.325996 89000.0 67.337997 110000.0 68.870003 56000.0 69.070999 150000.0 72.537003 36000.0 73.338997 26000.0 77.591003 27000.0 79.055 310000.0 81.070999 610000.0 81.227997 33000.0 81.628998 29000.0 83.085999 42000.0 85.066002 160000.0 91.055 260000.0 93.070999 450000.0 93.946999 25000.0 94.919998 35000.0 95.085999 480000.0 95.789001 28000.0 97.100998 36000.0 105.064003 36000.0 105.07 590000.0 107.085999 510000.0 108.012001 260000.0 109.101997 240000.0 112.261002 28000.0 117.070999 49000.0 119.085999 610000.0 121.100998 230000.0 123.081001 95000.0 123.116997 34000.0 126.022003 3500000.0 129.070007 44000.0 131.085999 390000.0 133.100998 430000.0 135.117004 180000.0 142.660995 39000.0 143.085999 300000.0 145.100998 540000.0 146.753998 45000.0 147.117004 270000.0 149.095993 46000.0 157.100998 510000.0 158.737 27000.0 159.104996 36000.0 159.117004 530000.0 159.175995 11000.0 161.132996 120000.0 161.945007 34000.0 162.806 24000.0 168.776001 29000.0 169.102005 200000.0 171.117004 360000.0 173.132996 120000.0 177.128998 28000.0 183.117004 290000.0 185.132996 420000.0 187.149002 54000.0 197.132996 150000.0 199.147995 650000.0 201.164001 140000.0 203.699997 27000.0 208.063995 570000.0 209.132996 860000.0 211.147995 260000.0 213.164001 580000.0 223.149002 160000.0 225.164001 160000.0 227.143997 680000.0 227.179993 310000.0 229.158997 72000.0 237.164001 42000.0 239.179001 98000.0 241.158997 79000.0 241.195007 210000.0 253.195999 14000.0 263.178986 45000.0 289.196014 15000.0 295.201996 13000.0 295.243011 130000.0 309.257996 14000.0 309.694 11000.0 319.242004 570000.0 337.252991 920000.0 361.871002 34000.0 397.562988 38000.0 418.173004 32000.0 433.617004 32000.0 459.580994 12000.0 462.266998 3500000.0 464.582001 13000.0 479.798004 46000.0 480.278015 2700000.0 498.289001 2200000.0 END IONS BEGIN IONS PEPMASS=533.326 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003134637] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489452 SCANS=620 55.055 160000.0 67.055 110000.0 67.429001 69000.0 69.070999 11000.0 79.055 84000.0 81.070999 280000.0 83.085999 51000.0 85.065002 93000.0 91.055 93000.0 93.070999 180000.0 95.085999 250000.0 105.070999 250000.0 107.085999 250000.0 108.012001 46000.0 109.101997 130000.0 117.07 15000.0 119.085999 180000.0 121.101997 120000.0 126.022003 2000000.0 126.030998 23000.0 131.085999 120000.0 133.100998 220000.0 135.117004 33000.0 143.085999 120000.0 145.100998 210000.0 147.117004 89000.0 155.085999 17000.0 157.100998 250000.0 159.117004 310000.0 161.132996 55000.0 169.100998 31000.0 171.117004 110000.0 173.132996 50000.0 183.117004 90000.0 185.095993 18000.0 185.132996 180000.0 187.147995 21000.0 197.132996 20000.0 199.147995 350000.0 201.164001 29000.0 208.063995 330000.0 209.132996 510000.0 211.147995 100000.0 213.164001 300000.0 215.179993 18000.0 223.149002 31000.0 225.164993 76000.0 227.143005 480000.0 227.179993 210000.0 229.160004 17000.0 237.164001 14000.0 241.158997 30000.0 241.195007 79000.0 293.226013 14000.0 295.207001 20000.0 295.240997 32000.0 319.242004 680000.0 337.252991 1200000.0 462.266998 1200000.0 480.278992 270000.0 498.289001 1000000.0 516.299011 2400000.0 533.325989 1300000.0 END IONS BEGIN IONS PEPMASS=1031.59 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003134637] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489453 SCANS=4468 52.895 32000.0 53.039001 51000.0 55.019001 29000.0 55.055 410000.0 57.070999 22000.0 58.123001 27000.0 61.650002 17000.0 67.055 350000.0 67.363998 140000.0 67.366997 64000.0 67.467003 65000.0 69.070999 120000.0 70.213997 30000.0 77.052002 15000.0 78.539001 30000.0 79.055 350000.0 81.070999 610000.0 83.050003 22000.0 83.085999 42000.0 84.091003 36000.0 85.066002 280000.0 91.055 230000.0 93.070999 420000.0 95.085999 440000.0 96.716003 91000.0 97.101997 39000.0 98.225998 33000.0 98.750999 32000.0 105.07 570000.0 107.085999 650000.0 108.012001 230000.0 109.065002 37000.0 109.101997 300000.0 111.080002 14000.0 115.839996 32000.0 117.07 45000.0 118.257004 29000.0 119.085999 530000.0 121.101997 280000.0 123.081001 130000.0 123.116997 100000.0 125.096001 20000.0 126.022003 4200000.0 129.070007 32000.0 131.085999 350000.0 133.100998 390000.0 135.080002 21000.0 135.117004 220000.0 135.417999 34000.0 137.095993 58000.0 137.621994 31000.0 143.085999 250000.0 144.093002 18000.0 145.100998 500000.0 147.117004 330000.0 149.097 27000.0 149.132996 88000.0 155.085999 150000.0 157.100998 490000.0 159.117004 640000.0 161.132996 230000.0 163.112 23000.0 164.037994 20000.0 169.102005 240000.0 171.117004 380000.0 173.132996 210000.0 175.112 80000.0 175.147995 120000.0 177.128006 21000.0 177.526993 14000.0 181.100998 55000.0 183.117004 400000.0 185.095993 88000.0 185.132004 460000.0 185.412994 16000.0 187.112 73000.0 187.147995 100000.0 189.128006 17000.0 189.164001 17000.0 191.141998 18000.0 195.117004 78000.0 197.132996 240000.0 199.147995 800000.0 201.164001 170000.0 203.143997 19000.0 207.117004 33000.0 208.063995 810000.0 209.132004 1200000.0 211.147995 340000.0 213.164001 650000.0 215.143997 19000.0 215.179001 44000.0 223.147003 190000.0 225.164001 250000.0 227.143005 940000.0 227.179001 490000.0 229.158005 180000.0 234.078003 24000.0 236.093994 34000.0 237.164001 160000.0 239.179001 110000.0 241.158997 190000.0 241.195007 270000.0 243.175003 150000.0 248.095001 120000.0 249.166 52000.0 251.181 38000.0 253.195007 28000.0 253.375 35000.0 255.175003 150000.0 263.179993 79000.0 265.196014 19000.0 277.196014 23000.0 286.109009 17000.0 293.22699 140000.0 295.207001 150000.0 295.242004 110000.0 300.131012 39000.0 308.57901 35000.0 309.256989 79000.0 319.209015 13000.0 319.242004 1300000.0 337.252014 2800000.0 352.158997 19000.0 357.141998 18000.0 359.553009 35000.0 452.110992 38000.0 462.266998 3200000.0 480.278015 150000.0 498.289001 320000.0 516.297974 560000.0 544.616028 16000.0 571.48999 19000.0 598.588989 36000.0 871.835022 44000.0 904.58197 17000.0 1031.578003 26000.0 END IONS BEGIN IONS PEPMASS=480.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003134637] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489454 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462.200012 18000.0 462.266998 5100000.0 480.278015 5400000.0 END IONS BEGIN IONS PEPMASS=516.299 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003134637] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489455 SCANS=308 51.500999 120000.0 51.814999 36000.0 52.380001 140000.0 52.719002 140000.0 54.733002 120000.0 55.055 1000000.0 67.055 850000.0 67.365997 740000.0 67.385002 200000.0 67.390999 92000.0 67.393997 100000.0 67.421997 770000.0 67.431999 250000.0 67.435997 640000.0 69.026001 130000.0 69.717003 120000.0 70.513 150000.0 71.578003 130000.0 73.654999 130000.0 75.835999 130000.0 77.674004 130000.0 79.055 300000.0 81.070999 1300000.0 81.796997 44000.0 84.93 35000.0 85.066002 180000.0 91.055 280000.0 93.07 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IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based on: CCMSLIB00003135346] [2M+Fe]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489457 SCANS=351 55.055 810000.0 56.049999 2500000.0 57.034 210000.0 57.070999 5100000.0 58.066002 5700000.0 59.074001 2000000.0 60.082001 12000000.0 67.055 1000000.0 69.070999 290000.0 71.073997 7700000.0 71.085999 2500000.0 81.070999 1200000.0 83.085999 440000.0 85.101997 910000.0 86.097 41000000.0 87.099998 1100000.0 95.085999 1600000.0 98.985001 480000.0 104.107002 64000000.0 105.111 2100000.0 125.0 7100000.0 163.016006 3300000.0 181.026001 390000.0 184.072998 17000000.0 196.929993 2100000.0 214.940002 5000000.0 240.100006 1100000.0 252.955994 1300000.0 256.002991 3200000.0 313.273987 700000.0 419.256012 1000000.0 435.160004 1400000.0 478.32901 9700000.0 479.333008 1600000.0 494.233002 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258.109985 12000000.0 313.273987 23000000.0 419.255005 3000000.0 478.32901 44000000.0 496.339996 41000000.0 991.666992 21000000.0 END IONS BEGIN IONS PEPMASS=518.322 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based on: CCMSLIB00003135346] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489459 SCANS=137 55.055 1100000.0 56.049999 3100000.0 57.034 1600000.0 57.070999 16000000.0 58.066002 1200000.0 60.082001 17000000.0 67.055 1200000.0 69.070999 870000.0 71.073997 9800000.0 71.085999 7600000.0 81.070999 1800000.0 83.085999 860000.0 85.101997 2800000.0 86.097 42000000.0 95.085999 2900000.0 104.107002 140000000.0 109.101997 490000.0 146.981995 28000000.0 313.273987 14000000.0 415.221985 360000.0 459.247986 28000000.0 518.322021 140000000.0 END IONS BEGIN IONS PEPMASS=496.34 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Lyso-PC(16:0) from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489460 SCANS=8 55.055 11000000.0 56.049999 85000000.0 57.034 9200000.0 57.070999 250000000.0 58.066002 63000000.0 60.082001 1300000000.0 67.055 14000000.0 69.070999 6400000.0 71.073997 330000000.0 71.085999 99000000.0 81.070999 12000000.0 83.085999 7100000.0 85.101997 15000000.0 86.097 2400000000.0 95.085999 17000000.0 98.985001 91000000.0 104.107002 3500000000.0 125.0 900000000.0 184.072998 2900000000.0 313.273987 43000000.0 478.32901 70000000.0 496.339996 2900000000.0 END IONS BEGIN IONS PEPMASS=522.356 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489461 SCANS=31 55.055 61000000.0 56.049999 43000000.0 57.070999 8900000.0 58.066002 29000000.0 60.082001 550000000.0 67.055 22000000.0 69.070999 50000000.0 71.073997 150000000.0 81.070999 19000000.0 83.085999 18000000.0 86.097 1000000000.0 95.085999 14000000.0 98.985001 50000000.0 104.107002 1500000000.0 125.0 410000000.0 184.072998 1300000000.0 339.290009 8500000.0 504.345001 29000000.0 522.356018 1300000000.0 END IONS BEGIN IONS PEPMASS=1065.68 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003138526] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489462 SCANS=1830 55.055 320000.0 56.049999 210000.0 57.034 71000.0 57.070999 130000.0 58.066002 120000.0 60.082001 980000.0 67.055 200000.0 69.070999 360000.0 71.073997 560000.0 79.055 29000.0 81.070999 210000.0 83.085999 190000.0 86.097 2400000.0 93.07 55000.0 95.085999 160000.0 97.101997 56000.0 104.107002 8400000.0 109.101997 23000.0 121.100998 32000.0 146.981995 1300000.0 184.074005 94000.0 339.289001 430000.0 441.238007 36000.0 485.264008 2700000.0 544.336975 270000.0 1065.685059 29000.0 END IONS BEGIN IONS PEPMASS=549.315 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003138526] [2M+Fe]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489463 SCANS=843 55.055 810000.0 56.049999 670000.0 57.070999 160000.0 58.066002 1400000.0 59.074001 500000.0 60.082001 3600000.0 67.055 500000.0 69.070999 720000.0 71.073997 2100000.0 81.070999 440000.0 83.085999 310000.0 86.097 11000000.0 87.099998 240000.0 93.070999 100000.0 95.085999 330000.0 97.101997 78000.0 98.985001 140000.0 104.107002 16000000.0 105.111 500000.0 125.0 1800000.0 163.016006 750000.0 181.026001 95000.0 184.072998 5000000.0 196.929993 120000.0 214.940002 650000.0 240.100006 190000.0 252.955994 340000.0 256.002991 670000.0 335.166992 170000.0 337.183014 760000.0 355.192993 260000.0 445.270996 140000.0 461.174011 83000.0 504.345001 1900000.0 505.347992 310000.0 520.247986 960000.0 549.166992 170000.0 549.314026 320000.0 549.815979 84000.0 576.273987 230000.0 END IONS BEGIN IONS PEPMASS=544.337 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003138526] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489464 SCANS=315 55.055 3800000.0 56.049999 1500000.0 57.034 700000.0 57.070999 1400000.0 58.066002 480000.0 60.082001 7400000.0 67.055 2100000.0 69.070999 3900000.0 71.073997 4400000.0 81.070999 2100000.0 83.085999 2100000.0 86.097 20000000.0 93.07 270000.0 95.085999 1800000.0 97.101997 630000.0 104.107002 62000000.0 109.101997 270000.0 146.981995 14000000.0 184.072998 370000.0 339.290009 5200000.0 485.264008 12000000.0 544.338013 60000000.0 END IONS BEGIN IONS PEPMASS=288.641 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003138526] [M+Fe]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489465 SCANS=451 51.049 10000.0 57.314999 8900.0 67.417 11000.0 69.511002 12000.0 71.462997 11000.0 71.799004 10000.0 75.335999 9300.0 90.890999 9200.0 105.821999 9900.0 128.757996 8800.0 129.850998 9000.0 184.072998 14000.0 214.214005 10000.0 234.876007 10000.0 240.098999 12000.0 269.601013 12000.0 316.429993 11000.0 377.838989 10000.0 420.707001 12000.0 433.888 9900.0 459.398987 9900.0 467.813995 10000.0 END IONS BEGIN IONS PEPMASS=1043.7 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003138526] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489466 SCANS=483 55.055 2000000.0 56.049999 2300000.0 57.034 160000.0 57.070999 570000.0 58.066002 1900000.0 60.082001 29000000.0 67.055 1200000.0 69.070999 2000000.0 71.073997 7400000.0 81.070999 1100000.0 83.085999 940000.0 86.097 55000000.0 93.07 250000.0 95.085999 790000.0 97.101997 200000.0 98.985001 2200000.0 103.969002 110000.0 104.107002 100000000.0 125.0 20000000.0 163.016006 380000.0 184.072998 86000000.0 198.089005 230000.0 258.109985 920000.0 339.290009 1300000.0 445.270996 190000.0 504.345001 2800000.0 522.35498 2400000.0 1043.696045 1100000.0 END IONS BEGIN IONS PEPMASS=551.331 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003139075] [2M+Fe]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489467 SCANS=634 55.055 350000.0 56.049999 1300000.0 57.070999 2800000.0 58.066002 2700000.0 59.074001 710000.0 60.082001 6700000.0 67.055 580000.0 69.070999 130000.0 71.073997 4000000.0 71.085999 1400000.0 81.070999 580000.0 85.101997 440000.0 86.097 21000000.0 87.099998 540000.0 95.085999 720000.0 98.985001 190000.0 104.107002 31000000.0 105.111 930000.0 125.0 3400000.0 163.016006 1600000.0 181.026001 130000.0 184.072998 8000000.0 196.929993 800000.0 214.940002 2300000.0 240.100006 360000.0 252.955994 570000.0 256.002991 1400000.0 447.286987 430000.0 463.190002 420000.0 506.360992 4000000.0 507.364014 620000.0 522.263977 1800000.0 551.330994 640000.0 578.286987 160000.0 END IONS BEGIN IONS PEPMASS=546.353 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003139075] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489468 SCANS=223 55.055 1100000.0 56.049999 2900000.0 57.034 1500000.0 57.070999 14000000.0 58.066002 1000000.0 60.082001 14000000.0 67.055 1300000.0 69.070999 1100000.0 71.073997 8500000.0 71.085999 6900000.0 81.070999 1700000.0 83.085999 700000.0 85.101997 3000000.0 86.097 38000000.0 95.085999 2500000.0 97.101997 370000.0 104.107002 120000000.0 109.101997 360000.0 146.981995 26000000.0 341.304993 12000000.0 443.252991 620000.0 487.279999 25000000.0 546.353027 120000000.0 END IONS BEGIN IONS PEPMASS=1047.73 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003139075] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489469 SCANS=258 55.055 680000.0 56.049999 6400000.0 57.034 430000.0 57.070999 9800000.0 58.066002 5200000.0 60.082001 80000000.0 67.055 840000.0 69.070999 490000.0 71.073997 21000000.0 71.085999 4500000.0 81.070999 890000.0 85.101997 1500000.0 86.097 150000000.0 95.085999 1200000.0 98.985001 5900000.0 104.107002 290000000.0 125.0 55000000.0 163.016006 650000.0 184.072998 240000000.0 258.109985 2200000.0 341.304993 4100000.0 506.360992 8500000.0 524.370972 7300000.0 1047.728027 3100000.0 END IONS BEGIN IONS PEPMASS=524.371 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=R_HAN_01.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489470 SCANS=22 56.049999 79000000.0 57.070999 190000000.0 58.066002 56000000.0 60.082001 1100000000.0 71.073997 280000000.0 71.085999 73000000.0 85.101997 13000000.0 86.097 2100000000.0 98.985001 89000000.0 104.107002 3000000000.0 125.0 800000000.0 184.072998 2600000000.0 341.304993 34000000.0 506.360992 62000000.0 524.370972 2500000000.0 END IONS BEGIN IONS PEPMASS=275.068 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Carboxyibuprofen [IIN-based on: CCMSLIB00000266535] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489471 SCANS=2105 52.658901 2400.0 56.9655 3000.0 60.773899 2900.0 61.040199 4800.0 65.083099 2500.0 67.054604 3200.0 69.070503 13000.0 71.049599 4900.0 72.0811 17000.0 79.054398 3500.0 81.070198 14000.0 82.591202 3000.0 84.080597 4500.0 86.096497 31000.0 91.0541 28000.0 91.072899 3200.0 93.070198 3900.0 95.085602 13000.0 98.984001 6000.0 105.069702 6800.0 107.967102 3100.0 109.101501 3500.0 111.044601 4400.0 112.075897 15000.0 115.0541 5500.0 116.070602 3900.0 117.0709 3800.0 118.086403 6200.0 119.085602 5300.0 121.101402 3800.0 123.043999 22000.0 123.080399 4300.0 129.054901 5700.0 130.065094 62000.0 131.0858 5400.0 133.065201 5300.0 133.100906 7000.0 147.044495 13000.0 151.112 3700.0 152.107101 14000.0 159.116501 4000.0 161.059906 14000.0 170.098602 3500.0 171.043701 5000.0 175.147095 3700.0 185.133194 4200.0 188.108398 4500.0 189.054703 140000.0 189.526306 3600.0 190.058197 30000.0 195.368393 4700.0 203.1436 3500.0 216.105301 6300.0 216.711105 3100.0 229.134705 7500.0 230.117599 98000.0 231.230896 3300.0 274.143494 110000.0 275.067505 46000.0 275.148407 33000.0 275.199097 3400.0 276.069305 3400.0 276.127899 4400.0 276.158112 3700.0 288.224487 3200.0 293.069 18000.0 END IONS BEGIN IONS PEPMASS=219.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Carboxyibuprofen [IIN-based: Match] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489472 SCANS=1378 52.315201 34000.0 53.388 32000.0 58.463299 31000.0 68.314201 44000.0 77.038803 41000.0 91.0541 440000.0 101.826202 38000.0 103.955902 35000.0 104.0998 33000.0 105.069901 180000.0 107.049004 1600000.0 115.0541 36000.0 116.0616 37000.0 117.069702 1600000.0 119.085503 530000.0 129.069702 60000.0 130.077393 62000.0 131.049103 51000.0 131.085602 270000.0 135.080307 57000.0 143.085495 160000.0 145.064301 260000.0 145.101105 12000000.0 146.072693 640000.0 146.104202 520000.0 147.078995 38000.0 153.069794 160000.0 153.352997 38000.0 153.493607 45000.0 155.085403 6300000.0 156.088699 280000.0 158.0728 190000.0 163.075302 18000000.0 164.078598 840000.0 173.095993 19000000.0 174.099396 1200000.0 177.091293 89000.0 191.106506 10000000.0 192.109802 660000.0 201.090897 540000.0 219.101593 29000000.0 220.104904 2100000.0 END IONS BEGIN IONS PEPMASS=511.163 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Carboxyibuprofen [IIN-based on: CCMSLIB00000266535] [2M+Ca-H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489473 SCANS=2085 56.962799 11000.0 56.965199 280000.0 57.16 3400.0 57.801201 3600.0 64.720001 3900.0 65.6175 3300.0 65.945503 3600.0 70.962601 4800.0 74.9757 9900.0 75.685799 18000.0 88.0756 27000.0 92.985802 22000.0 116.721298 3900.0 154.724701 4500.0 161.936707 4100.0 175.042892 440000.0 176.046494 17000.0 193.053497 930000.0 194.057007 33000.0 195.056595 4500.0 211.064102 130000.0 229.053696 5200.0 231.068207 34000.0 247.063904 89000.0 249.079498 240000.0 250.082703 21000.0 263.0578 18000.0 265.074493 47000.0 267.0896 100000.0 268.095612 5200.0 275.058502 2800000.0 276.061615 180000.0 281.070709 8200.0 293.068909 7000000.0 294.072296 420000.0 295.072388 8600.0 311.079315 400000.0 312.083313 21000.0 312.910187 18000.0 316.0849 130000.0 317.090302 7600.0 334.201202 28000.0 335.182007 15000.0 335.217987 9500.0 365.089294 4900.0 511.1633 220000.0 512.166626 23000.0 END IONS BEGIN IONS PEPMASS=259.094 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Carboxyibuprofen [IIN-based on: CCMSLIB00000266535] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489474 SCANS=1367 69.232101 100000.0 85.289597 96000.0 89.279503 86000.0 93.6418 100000.0 94.150299 93000.0 113.095398 87000.0 126.1782 100000.0 171.962601 99000.0 219.101898 730000.0 259.093811 76000000.0 260.097107 4400000.0 END IONS BEGIN IONS PEPMASS=254.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Carboxyibuprofen [IIN-based on: CCMSLIB00000266535] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489475 SCANS=441 81.070099 14000.0 82.999802 7700.0 86.5942 7800.0 93.069702 12000.0 95.085503 14000.0 107.085403 11000.0 112.962601 9900.0 126.663597 7900.0 135.080307 13000.0 145.101303 63000.0 156.760406 9100.0 163.075104 87000.0 173.095703 18000.0 191.106293 280000.0 191.143005 19000.0 217.121307 18000.0 219.1017 280000.0 254.138702 100000.0 END IONS BEGIN IONS PEPMASS=473.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Carboxyibuprofen [IIN-based on: CCMSLIB00000266535] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489476 SCANS=2058 51.094898 13000.0 51.097099 27000.0 51.9744 5500.0 57.358101 5500.0 60.5331 5900.0 61.040001 150000.0 64.010399 6200.0 67.054497 7000.0 74.096603 9300.0 91.053802 76000.0 105.070099 27000.0 107.048798 200000.0 115.0541 37000.0 117.069603 720000.0 118.077499 48000.0 119.085297 65000.0 128.061798 11000.0 129.069199 7800.0 131.085403 31000.0 135.079895 30000.0 143.085098 28000.0 145.100998 4500000.0 146.072906 16000.0 146.104294 190000.0 147.079407 7100.0 155.085403 290000.0 156.088501 10000.0 159.080704 12000.0 163.075195 4900000.0 164.078293 200000.0 168.154297 13000.0 173.095901 1800000.0 174.098999 110000.0 180.101303 130000.0 181.104202 11000.0 184.742996 8700.0 191.1064 26000000.0 192.109802 1500000.0 199.111206 29000.0 201.091003 95000.0 219.101501 16000000.0 220.104706 950000.0 237.111298 57000.0 255.122696 42000.0 303.168396 42000.0 345.184509 71000.0 347.160492 18000.0 373.180389 25000.0 391.190704 16000.0 447.345703 220000.0 448.34549 58000.0 449.351013 12000.0 END IONS BEGIN IONS PEPMASS=359.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hippuric acid from NIST14 [IIN-based on: CCMSLIB00003137595] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489477 SCANS=302 50.015701 4600.0 51.021 4200.0 51.023399 9900.0 52.658699 3500.0 55.2715 3500.0 58.8442 3700.0 60.0812 7500.0 68.725899 7400.0 70.5839 4200.0 77.038399 43000.0 85.028503 29000.0 88.062599 4000.0 95.049103 170000.0 103.746201 5000.0 105.033501 10000000.0 106.036797 330000.0 114.066299 8300.0 114.6726 4800.0 125.095001 6300.0 130.956406 4700.0 134.059998 59000.0 148.039597 5000.0 152.070694 26000.0 153.091003 37000.0 162.054901 180000.0 164.070496 21000.0 165.054398 6500.0 165.074799 18000.0 168.065002 7500.0 180.065506 3100000.0 181.068893 160000.0 182.028107 6200.0 182.081497 37000.0 183.113907 6700.0 197.897507 4700.0 198.3228 4100.0 238.053406 34000.0 255.122696 8700.0 289.178986 9800.0 314.196289 26000.0 360.202301 77000.0 END IONS BEGIN IONS PEPMASS=180.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hippuric acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489478 SCANS=4 50.015598 320000.0 51.021301 61000.0 51.023499 360000.0 51.7146 69000.0 52.715401 60000.0 53.002701 98000.0 53.039101 310000.0 53.610001 60000.0 57.645802 72000.0 58.1562 64000.0 58.349701 71000.0 69.070396 85000.0 75.260399 81000.0 77.038597 3700000.0 77.478897 82000.0 81.033501 120000.0 84.965698 91000.0 88.700699 96000.0 90.411301 83000.0 95.049004 12000000.0 96.052002 140000.0 97.065201 75000.0 105.033401 430000000.0 106.036697 11000000.0 115.074997 99000.0 124.0504 150000.0 134.059998 1100000.0 141.163605 200000.0 162.054794 610000.0 180.065201 1500000.0 181.072495 930000.0 END IONS BEGIN IONS PEPMASS=381.106 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hippuric acid from NIST14 [IIN-based on: CCMSLIB00003137595] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489479 SCANS=351 61.040001 73000.0 63.423599 3700.0 68.779198 3800.0 71.795502 3900.0 76.863701 4400.0 81.069801 8100.0 85.064697 10000.0 98.7146 4000.0 105.033203 8600.0 107.049301 5900.0 109.065002 14000.0 114.065903 19000.0 118.064796 20000.0 120.080498 10000.0 127.075104 150000.0 151.111206 8200.0 169.121201 6500.0 190.049194 9100.0 202.047195 4100000.0 203.050705 180000.0 220.057999 16000.0 222.030396 4700.0 235.106705 6400.0 311.122314 6000.0 329.134094 5700.0 335.103485 5400.0 END IONS BEGIN IONS PEPMASS=202.047 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hippuric acid from NIST14 [IIN-based on: CCMSLIB00003137595] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489480 SCANS=30 51.270699 13000.0 51.6712 17000.0 67.779999 16000.0 69.944099 14000.0 72.080902 35000.0 83.076103 15000.0 88.169296 14000.0 139.038803 170000.0 142.085403 16000.0 156.102295 26000.0 170.478104 18000.0 182.988693 15000.0 185.045395 19000.0 199.243195 19000.0 202.047302 970000.0 221.9543 16000.0 END IONS BEGIN IONS PEPMASS=413.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Hippuric acid from NIST14 [IIN-based on: CCMSLIB00003137595] [2M+Fe-H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489481 SCANS=589 55.966599 1000.0 60.4669 1100.0 61.438702 1100.0 63.856201 1200.0 68.676598 1200.0 70.065598 3000.0 72.9375 6500.0 73.028603 1900.0 78.274902 1300.0 81.033699 8300.0 90.947701 2900.0 91.0541 7800.0 93.069 1400.0 94.065201 2900.0 95.049103 8900.0 101.963799 20000.0 104.049202 2200.0 105.033501 180000.0 106.037003 3300.0 106.064903 2000.0 108.044502 7300.0 114.037399 1800.0 114.0662 7400.0 118.065102 580000.0 119.068497 33000.0 119.9748 1500.0 124.039299 3100.0 124.086998 7100.0 125.613098 1300.0 130.065002 30000.0 132.065506 1700.0 132.080704 1500.0 134.060196 11000.0 134.9897 1600.0 141.017899 1500.0 144.080002 1900.0 150.9841 37000.0 152.964096 1600.0 162.055099 6300.0 166.978897 6900.0 168.958603 1800.0 170.973694 2300.0 177.9944 1700.0 182.973999 31000.0 183.980301 1800.0 186.438904 1400.0 189.995605 6900.0 190.0522 1300.0 191.974503 3300.0 192.011093 2800.0 193.989899 7000.0 196.005005 1600.0 200.984497 22000.0 204.0439 7100.0 205.046799 2000.0 205.989807 6000.0 206.010193 1600.0 206.039597 6700.0 206.996704 2100.0 208.0056 290000.0 209.008896 16000.0 209.984894 33000.0 210.435699 1600.0 211.020599 7400.0 212.001205 3100.0 213.1241 3300.0 219.021194 2300.0 219.063004 1800.0 221.985199 13000.0 224.000793 3000.0 224.090897 1900.0 225.008102 2000.0 226.016296 59000.0 227.019806 2300.0 227.995804 18000.0 237.034698 1700.0 237.055405 4600.0 237.076202 2100.0 238.986893 7800.0 239.994598 8900.0 251.995605 14000.0 255.520203 1500.0 256.998688 2500.0 268.041504 60000.0 269.044312 6400.0 270.00531 2200.0 286.052094 23000.0 287.053802 1700.0 292.940887 1600.0 297.033691 1700.0 300.031006 8400.0 303.014893 1600.0 310.039307 6500.0 312.030609 2300.0 315.040192 2900.0 315.133087 1600.0 323.046814 13000.0 325.063202 640000.0 326.06601 66000.0 327.042206 20000.0 328.049988 14000.0 329.052887 1700.0 339.041687 6900.0 341.058899 26000.0 343.074188 170000.0 344.077515 18000.0 351.0448 1800.0 356.021301 5800.0 357.054199 8600.0 369.053589 2200.0 412.135101 13000.0 413.043701 3300.0 413.134888 11000.0 END IONS BEGIN IONS PEPMASS=247.107 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=phenylacetylglutamine [IIN-based on: CCMSLIB00002316426] [M-H2O+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489482 SCANS=281 56.0499 38000.0 57.0704 33000.0 60.0812 180000.0 61.0401 8500.0 69.583702 6500.0 83.060402 190000.0 84.044403 2400000.0 85.028397 2000000.0 85.0392 11000.0 85.047897 15000.0 85.064598 61000.0 86.0317 150000.0 86.096901 8300.0 91.054199 1300000.0 92.057503 17000.0 94.563103 8600.0 101.0709 130000.0 102.054901 380000.0 129.065903 260000.0 129.460693 6800.0 129.890503 9600.0 130.049805 2700000.0 132.899094 7600.0 134.487396 7800.0 136.075699 2600000.0 137.079102 100000.0 144.102005 39000.0 187.080597 13000.0 187.096497 270000.0 188.071594 15000.0 188.099792 47000.0 192.314407 8000.0 202.085907 32000.0 219.112106 30000.0 220.097107 18000.0 239.356201 7700.0 246.169907 650000.0 247.109207 10000.0 247.173004 190000.0 END IONS BEGIN IONS PEPMASS=248.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=phenylacetylglutamine [IIN-based on: CCMSLIB00002316426] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489483 SCANS=229 56.0499 87000.0 58.1912 8200.0 61.2481 7900.0 61.4669 9400.0 72.074203 12000.0 75.5355 11000.0 83.060402 290000.0 83.346703 9500.0 84.044502 5900000.0 85.028397 51000.0 85.042099 19000.0 85.047699 220000.0 91.054199 2900000.0 92.057503 170000.0 95.656998 11000.0 101.0709 220000.0 102.054901 1400000.0 102.697403 11000.0 103.058296 20000.0 114.065903 11000.0 129.065704 350000.0 130.049896 9100000.0 131.046204 11000.0 131.053406 190000.0 136.075699 3500000.0 137.079193 440000.0 138.081802 15000.0 155.062607 9100.0 174.091904 20000.0 202.086197 43000.0 219.113495 14000.0 220.096603 91000.0 244.128998 10000.0 247.108307 17000.0 END IONS BEGIN IONS PEPMASS=265.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=phenylacetylglutamine [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489484 SCANS=1096 56.0499 19000.0 70.065697 3800.0 72.081001 8000.0 81.666298 4100.0 83.055397 10000.0 83.060402 320000.0 84.044403 1300000.0 85.028503 6300.0 85.0476 26000.0 91.054199 890000.0 92.057404 22000.0 101.0709 200000.0 102.054802 110000.0 116.070702 36000.0 117.073898 19000.0 120.081001 36000.0 120.087898 5500.0 121.0839 28000.0 121.8498 4600.0 129.055695 11000.0 129.065796 800000.0 130.049805 6000000.0 131.053299 130000.0 131.068695 17000.0 136.075607 990000.0 137.0793 38000.0 143.257401 5200.0 144.991592 17000.0 145.095795 5000.0 147.076294 700000.0 148.060104 4800.0 152.070801 8200.0 154.341599 5300.0 157.075897 78000.0 158.059601 9000.0 158.079803 180000.0 159.063095 28000.0 159.083099 10000.0 163.002304 11000.0 175.086502 43000.0 176.089905 94000.0 177.092194 6100.0 186.058807 6200.0 193.928207 4300.0 200.089996 6600.0 202.086594 17000.0 203.082397 5000.0 204.084396 32000.0 205.085297 7000.0 218.099792 7700.0 219.113495 48000.0 220.096207 34000.0 221.090897 4700.0 222.096405 37000.0 245.299805 4500.0 246.095398 6400.0 247.107605 69000.0 248.091003 92000.0 249.094498 5500.0 265.116913 170000.0 265.1474 7900.0 266.121307 9000.0 266.148987 7000.0 END IONS BEGIN IONS PEPMASS=287.099 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=phenylacetylglutamine [IIN-based on: CCMSLIB00002316426] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489485 SCANS=79 57.034 5000.0 57.0704 6200.0 58.065701 1400.0 60.0812 57000.0 60.084099 2600.0 61.0401 7600.0 62.972599 1200.0 63.809502 1100.0 67.054604 18000.0 69.070099 13000.0 69.172302 1600.0 70.065399 19000.0 71.0495 2400.0 71.9077 1300.0 72.0811 1300.0 74.060204 1700.0 76.021797 2400.0 79.054199 1800.0 80.290001 1200.0 81.069901 8500.0 83.049301 2600.0 83.060402 15000.0 84.044403 40000.0 84.080704 16000.0 85.028397 93000.0 85.064796 560000.0 86.060097 1800.0 86.096497 17000.0 91.053902 2500.0 93.069901 1800.0 95.049004 2700.0 95.085503 38000.0 97.064796 11000.0 99.0438 3300.0 99.0802 36000.0 101.0709 23000.0 102.054703 6900.0 103.0541 3300.0 105.000099 1800.0 106.0261 3100.0 107.049202 1900.0 109.064697 1700.0 111.799103 1300.0 113.095703 2200.0 114.065903 6400.0 114.0914 17000.0 116.070503 22000.0 119.085297 2000.0 121.064697 5800.0 122.026901 43000.0 123.0439 47000.0 123.052696 160000.0 123.080101 24000.0 124.036697 7800.0 124.047096 5300.0 124.055603 2500.0 124.084 2500.0 125.059303 1600.0 126.091103 7800.0 127.049896 5900.0 127.075302 24000.0 129.065704 55000.0 130.049805 160000.0 130.086197 5200.0 133.064896 1400.0 136.0755 1500.0 139.026794 1400.0 140.106796 6700.0 141.091095 20000.0 142.122299 6600.0 144.101807 23000.0 145.049606 17000.0 145.0858 69000.0 147.043793 15000.0 147.076202 58000.0 148.046997 1900.0 149.095398 1700.0 151.047806 78000.0 151.254501 1700.0 152.031693 75000.0 152.050797 2500.0 153.016205 1800.0 154.061493 2000.0 155.044495 1600.0 155.081497 2000.0 158.117599 11000.0 159.041702 20000.0 165.054596 11000.0 165.090897 32000.0 165.103897 2000.0 166.084793 5100.0 169.058197 66000.0 180.101807 2200.0 181.133698 15000.0 182.115601 2000.0 183.058701 1600.0 183.148697 1600.0 191.106903 2200.0 197.129196 3200.0 198.056503 2800.0 198.111603 2000.0 199.144104 22000.0 200.073502 2200.0 223.144699 2700.0 225.123001 2800.0 226.107101 26000.0 229.106903 72000.0 238.201294 1400.0 240.134003 1900.0 241.094803 10000.0 241.154694 17000.0 242.0784 41000.0 242.100098 2200.0 242.136993 2000.0 243.081696 3300.0 243.109894 2900.0 243.133499 46000.0 245.149796 2800.0 252.122101 5700.0 255.181503 1800.0 269.060791 1300.0 269.088501 8600.0 269.148712 7900.0 270.07309 210000.0 271.076385 16000.0 286.075897 1700.0 287.099609 950000.0 288.102905 72000.0 288.17981 430000.0 END IONS BEGIN IONS PEPMASS=551.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=phenylacetylglutamine [IIN-based on: CCMSLIB00002316426] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489486 SCANS=56 50.019901 1500.0 54.5592 1500.0 65.196198 1600.0 70.0653 3600.0 77.687698 1600.0 84.044502 3600.0 86.165398 1500.0 106.026199 7100.0 116.070099 1900.0 118.063202 1700.0 123.052803 260000.0 124.036697 10000.0 124.057098 2700.0 126.190399 1800.0 129.065796 3600.0 130.049896 25000.0 136.076004 2900.0 137.316895 1700.0 140.0159 2000.0 140.046494 2100.0 141.659805 1900.0 147.076996 2800.0 151.047897 110000.0 152.031799 140000.0 153.015396 3000.0 159.041794 41000.0 162.483704 1800.0 166.085999 9700.0 169.058304 120000.0 174.960098 2200.0 211.094604 2400.0 236.318893 1900.0 237.581604 2100.0 241.094894 21000.0 242.078705 72000.0 242.098602 2900.0 243.082108 2900.0 259.076111 3100.0 261.106201 2300.0 265.118805 7500.0 266.120209 2500.0 269.061401 3900.0 269.088989 19000.0 270.073303 490000.0 271.076996 23000.0 287.099701 4800000.0 288.102814 270000.0 305.111206 2100.0 329.133392 4300.0 END IONS BEGIN IONS PEPMASS=787.315 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Ibuprofen .beta.-D-glucuronide [IIN-based on: CCMSLIB00003375936] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489491 SCANS=2092 66.855904 4100.0 74.640701 14000.0 79.624397 4100.0 81.269897 5200.0 97.028603 4100.0 102.379402 5900.0 133.936707 4200.0 150.453598 4200.0 161.132599 23000.0 161.763199 4300.0 181.010605 160000.0 199.021103 630000.0 200.024994 10000.0 223.464996 4400.0 226.111603 5100.0 228.108002 7400.0 229.119797 4100000.0 230.123306 200000.0 247.130402 21000.0 257.183411 5000.0 269.404114 4500.0 278.401001 4700.0 299.670593 4500.0 307.137787 29000.0 317.124908 8000.0 335.134094 4900.0 336.848206 5500.0 405.151703 2100000.0 406.154999 160000.0 423.149292 38000.0 453.247986 7400.0 615.101074 5000.0 759.705627 4800.0 END IONS BEGIN IONS PEPMASS=405.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Ibuprofen .beta.-D-glucuronide [IIN-based on: CCMSLIB00003375936] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489492 SCANS=1750 55.679699 9900.0 115.4188 12000.0 122.579697 13000.0 123.985298 13000.0 128.689102 10000.0 128.751007 10000.0 161.132401 28000.0 172.9048 12000.0 181.010605 370000.0 199.021103 1200000.0 200.024704 28000.0 217.032303 13000.0 229.119797 7300000.0 230.123093 480000.0 247.129395 19000.0 292.684692 12000.0 316.887299 17000.0 321.215912 14000.0 334.409088 13000.0 405.151794 870000.0 406.154999 100000.0 END IONS BEGIN IONS PEPMASS=400.196 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Ibuprofen .beta.-D-glucuronide [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O INCHI=InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489493 SCANS=1739 57.034 150000.0 57.070301 670000.0 67.812302 76000.0 69.033699 85000.0 71.012901 590000.0 72.686897 71000.0 73.028603 930000.0 73.222504 68000.0 75.044197 140000.0 79.430397 70000.0 80.718803 87000.0 85.028503 5200000.0 95.012703 930000.0 97.028397 1200000.0 98.750504 81000.0 99.007698 350000.0 101.023102 130000.0 103.038902 550000.0 105.069801 2100000.0 106.073097 100000.0 113.023201 3500000.0 119.085602 870000.0 123.007698 96000.0 131.0336 1600000.0 140.034302 130000.0 141.018097 11000000.0 142.021393 110000.0 151.074905 700000.0 158.044907 1700000.0 159.028793 2900000.0 161.132401 94000000.0 162.135803 5800000.0 162.149399 140000.0 176.055298 880000.0 177.039505 130000.0 194.065796 1200000.0 199.447998 80000.0 207.137894 15000000.0 208.141602 640000.0 224.164597 4300000.0 225.147598 160000.0 225.166397 260000.0 365.159912 120000.0 END IONS BEGIN IONS PEPMASS=415.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489494 SCANS=140 53.036201 19000.0 53.038898 25000.0 55.018501 27000.0 55.054798 23000.0 57.033901 41000.0 61.028801 55000.0 64.476097 23000.0 65.038902 23000.0 69.033699 670000.0 70.455101 20000.0 71.049202 37000.0 72.969299 22000.0 73.436302 19000.0 74.8013 23000.0 79.054298 54000.0 81.0336 200000.0 83.049202 230000.0 85.028702 170000.0 87.0439 38000.0 89.663399 20000.0 91.039001 27000.0 91.0541 740000.0 93.07 45000.0 96.021004 22000.0 97.028297 29000.0 99.043602 30000.0 103.054398 100000.0 104.061897 100000.0 105.069603 42000.0 107.085503 1100000.0 109.064598 32000.0 111.044197 200000.0 117.069603 290000.0 119.085403 66000000.0 120.088699 2300000.0 127.038803 81000.0 129.054504 280000.0 133.064697 910000.0 135.080307 2900000.0 136.084 150000.0 147.065002 160000.0 151.075394 36000.0 415.2117 49000.0 END IONS BEGIN IONS PEPMASS=851.397 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489495 SCANS=651 51.997799 5300.0 62.9855 5800.0 75.470901 5400.0 89.165298 6300.0 96.199898 5300.0 119.085503 92000.0 120.088699 54000.0 121.0923 7100.0 135.080505 9900.0 280.284485 6600.0 303.118805 110000.0 398.499786 7100.0 437.193298 15000000.0 438.196594 1500000.0 611.273621 7000.0 751.650574 8900.0 883.538513 14000.0 END IONS BEGIN IONS PEPMASS=437.193 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489496 SCANS=221 54.6763 1000.0 62.642502 1000.0 66.565002 1000.0 81.069901 1500.0 87.056 1300.0 99.317398 1200.0 102.090401 1100.0 116.928703 1300.0 121.055 1200.0 121.463898 1300.0 141.776703 1400.0 156.243607 1200.0 171.712097 1300.0 188.627106 1500.0 229.341995 1300.0 239.468597 1300.0 249.7314 1400.0 275.915405 1300.0 281.843292 1300.0 303.1203 9800.0 350.922211 1400.0 390.084991 1400.0 422.944305 1400.0 437.193115 600000.0 438.196289 73000.0 455.814911 1300.0 END IONS BEGIN IONS PEPMASS=432.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489497 SCANS=198 51.0233 11000.0 52.970699 10000.0 54.681301 11000.0 55.018299 69000.0 55.054699 88000.0 57.033901 290000.0 61.028702 250000.0 67.054497 17000.0 69.033699 1800000.0 70.037102 21000.0 71.0494 77000.0 73.028603 87000.0 76.4879 12000.0 79.054604 19000.0 81.0336 370000.0 83.049202 640000.0 85.028397 550000.0 87.043999 250000.0 91.038902 240000.0 91.0541 300000.0 95.049301 15000.0 97.028397 61000.0 99.0438 160000.0 101.059502 91000.0 103.038696 110000.0 103.054001 25000.0 104.061798 19000.0 105.069801 78000.0 105.773598 24000.0 107.085403 3100000.0 108.0886 130000.0 109.064796 27000.0 111.043999 760000.0 112.046997 26000.0 113.059898 14000.0 117.054604 60000.0 117.069504 60000.0 119.085403 32000000.0 120.088699 1300000.0 127.038399 100000.0 129.054504 1200000.0 130.057495 21000.0 133.064697 580000.0 134.068298 21000.0 135.080307 12000000.0 136.083603 540000.0 145.048904 25000.0 145.101303 25000.0 147.065094 830000.0 148.068893 14000.0 157.101395 26000.0 161.096695 22000.0 171.116196 28000.0 173.0961 66000.0 177.092194 17000.0 181.100204 25000.0 199.111893 25000.0 239.444794 13000.0 252.652695 11000.0 281.137512 640000.0 282.141998 20000.0 295.117004 21000.0 415.211212 400000.0 416.214203 46000.0 447.345093 92000.0 448.351501 18000.0 END IONS BEGIN IONS PEPMASS=227.103 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003137287] [M+Ca]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489498 SCANS=1042 50.2075 1300.0 50.7528 1200.0 51.087002 1300.0 53.918201 2800.0 53.9203 1300.0 55.054798 2400.0 56.057999 1100.0 56.837502 1800.0 56.965401 2600.0 58.065701 1500.0 58.678001 1700.0 60.6759 1300.0 61.040199 7300.0 67.054604 3300.0 69.070602 1600.0 71.0494 1800.0 79.054604 3000.0 81.0336 1600.0 81.070198 9600.0 83.049599 1700.0 84.081001 1900.0 84.9599 2300.0 85.065102 2200.0 86.060204 3600.0 86.096397 12000.0 87.044098 2300.0 89.0597 22000.0 91.054497 2600.0 93.07 7300.0 95.049301 3200.0 95.085503 5700.0 97.064697 2800.0 99.044098 1600.0 100.075401 1600.0 100.112198 3400.0 105.070099 7600.0 107.049004 6100.0 107.085403 14000.0 109.065002 6900.0 109.101196 1800.0 110.060501 1900.0 111.044197 2200.0 111.0802 1800.0 113.035103 2400.0 114.055 2400.0 114.0662 13000.0 115.050301 3600.0 117.069801 1700.0 119.001602 2800.0 119.0858 7500.0 119.522202 1400.0 120.081001 1900.0 121.065201 2500.0 121.101097 72000.0 122.059998 1500.0 122.104301 1800.0 123.080498 3100.0 124.075897 1700.0 125.096298 3400.0 126.043701 7500.0 131.070206 1700.0 131.085495 15000.0 134.096405 2200.0 135.080994 2300.0 135.116592 7400.0 138.054306 1700.0 139.051605 25000.0 139.552994 2400.0 142.105499 1900.0 142.989105 1500.0 145.016495 2100.0 145.101105 23000.0 147.115906 1600.0 149.095993 36000.0 151.074799 1800.0 152.059097 11000.0 152.106003 1900.0 152.143097 1700.0 153.054398 2400.0 153.090698 2300.0 157.071106 2000.0 157.992401 1700.0 160.057098 2000.0 161.064499 120000.0 161.566193 15000.0 163.003006 6200.0 163.027603 16000.0 163.111694 34000.0 166.085999 32000.0 167.070297 2800.0 167.0914 3400.0 167.106598 25000.0 167.1185 2300.0 173.095703 12000.0 174.072098 18000.0 174.573898 3300.0 180.101395 34000.0 181.041595 3600.0 181.105392 6400.0 181.122192 18000.0 181.134903 1700.0 182.069107 2600.0 182.117706 5800.0 182.152802 1800.0 183.077698 150000.0 183.112396 13000.0 183.209793 1600.0 183.579498 29000.0 184.097504 2800.0 185.066605 6800.0 189.042999 8700.0 191.106598 56000.0 191.124298 2200.0 196.085907 9900.0 198.112106 3600.0 199.086105 13000.0 199.145599 1500.0 205.090805 410000.0 205.592606 66000.0 206.091904 3500.0 207.053802 29000.0 208.057999 2000.0 209.115601 17000.0 209.151505 2400.0 210.020401 2200.0 226.104401 6200.0 226.156693 8000.0 226.215805 11000.0 227.103897 1200000.0 227.605606 210000.0 228.105606 18000.0 228.195297 16000.0 231.418503 1700.0 233.069504 35000.0 234.072998 2000.0 251.0802 20000.0 252.852493 1700.0 259.085999 3100.0 277.095215 41000.0 278.098297 3300.0 321.121307 35000.0 322.123993 6400.0 365.148712 8700.0 371.648987 1600.0 411.316711 1500.0 428.263794 2300.0 447.348694 2500.0 448.35199 2200.0 450.272491 7900.0 450.773804 7200.0 470.4487 1800.0 END IONS BEGIN IONS PEPMASS=437.235 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003137287] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489499 SCANS=142 53.397301 37000.0 54.116001 38000.0 55.772598 49000.0 73.553101 43000.0 76.7686 47000.0 81.146004 46000.0 84.663002 50000.0 93.705704 45000.0 98.096298 200000.0 102.1325 46000.0 106.086403 54000.0 110.071198 250000.0 136.0867 300000.0 164.118805 88000.0 172.883194 48000.0 181.676407 51000.0 199.189301 47000.0 220.108002 960000.0 235.155396 570000.0 263.150696 230000.0 284.7164 54000.0 295.175201 82000.0 398.542297 54000.0 437.235504 55000000.0 438.238892 5300000.0 END IONS BEGIN IONS PEPMASS=432.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003137287] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489500 SCANS=14 59.0495 140000.0 63.749199 240000.0 65.0644 110000.0 73.0289 150000.0 73.065002 1100000.0 74.300598 120000.0 77.189499 140000.0 81.305603 120000.0 85.028603 230000.0 87.044098 6500000.0 89.0597 110000000.0 90.063004 1900000.0 91.075401 670000.0 107.070099 960000.0 113.023102 240000.0 117.069199 170000.0 117.090897 800000.0 119.085503 160000.0 131.070297 1700000.0 133.0858 66000000.0 134.089203 2500000.0 135.101303 280000.0 141.018204 1900000.0 145.101395 140000.0 151.074402 220000.0 151.096497 150000.0 157.101105 6000000.0 157.113693 250000.0 157.656403 150000.0 158.104706 520000.0 159.028793 320000.0 161.117203 180000.0 175.096497 810000.0 175.111801 4300000.0 177.112106 17000000.0 178.115601 790000.0 195.123001 230000.0 203.106506 15000000.0 204.110001 1600000.0 221.137802 2600000.0 223.154907 170000.0 239.128006 160000.0 239.149902 710000.0 265.164886 330000.0 280.346497 140000.0 283.175201 790000.0 309.191498 270000.0 327.201202 980000.0 371.227112 1400000.0 397.245911 170000.0 415.253601 10000000.0 416.257385 1000000.0 432.274597 180000.0 447.346893 830000.0 448.35321 200000.0 END IONS BEGIN IONS PEPMASS=415.254 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489501 SCANS=147 59.0494 220000.0 66.3097 100000.0 70.540298 120000.0 73.028801 120000.0 73.064903 1900000.0 80.718697 130000.0 82.289299 110000.0 87.043999 7800000.0 89.0597 140000000.0 90.062798 2700000.0 91.075302 560000.0 91.0858 120000.0 93.095398 130000.0 103.038803 220000.0 107.070297 1300000.0 110.208 130000.0 117.090797 960000.0 131.070007 2400000.0 133.0858 69000000.0 134.089203 2200000.0 135.101395 210000.0 175.095795 970000.0 177.112 13000000.0 178.115601 530000.0 179.264099 130000.0 195.122894 310000.0 220.121201 200000.0 221.138702 1200000.0 239.149094 470000.0 283.175415 560000.0 327.200989 300000.0 363.631805 150000.0 371.22699 770000.0 415.252106 1300000.0 END IONS BEGIN IONS PEPMASS=476.306 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489502 SCANS=25 59.0495 170000.0 61.808899 37000.0 63.747501 81000.0 63.750702 120000.0 71.049301 41000.0 73.028603 170000.0 73.065002 1600000.0 87.043999 7100000.0 88.047501 94000.0 89.059601 110000000.0 90.062897 1800000.0 91.075302 570000.0 92.802299 43000.0 105.537201 48000.0 107.07 1100000.0 117.090698 900000.0 122.851898 39000.0 130.085999 48000.0 131.070206 2500000.0 133.085693 63000000.0 134.089005 1600000.0 135.101196 430000.0 151.096298 190000.0 161.116302 75000.0 175.096298 1200000.0 177.112 16000000.0 178.115494 550000.0 179.127502 150000.0 189.612 39000.0 195.123795 150000.0 219.122696 170000.0 221.138107 2200000.0 223.153793 230000.0 239.149002 730000.0 249.247604 38000.0 265.163788 660000.0 267.180115 55000.0 283.174011 770000.0 284.177795 45000.0 309.189209 400000.0 327.200989 580000.0 353.217499 320000.0 371.227203 730000.0 372.231812 44000.0 415.254303 930000.0 416.257599 59000.0 447.348206 830000.0 448.352112 270000.0 459.27951 6400000.0 460.283203 430000.0 476.304688 380000.0 END IONS BEGIN IONS PEPMASS=481.262 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489503 SCANS=260 53.071701 32000.0 53.435501 32000.0 54.286598 32000.0 57.167599 36000.0 63.935799 31000.0 64.849899 32000.0 71.916298 36000.0 73.672798 35000.0 82.620399 37000.0 85.835999 38000.0 89.059799 46000.0 123.235397 38000.0 123.892097 37000.0 129.860001 35000.0 159.718597 43000.0 214.709198 47000.0 481.261902 47000000.0 482.265106 5300000.0 END IONS BEGIN IONS PEPMASS=497.237 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489504 SCANS=2174 51.087399 2100.0 51.767101 1900.0 55.7192 1700.0 56.734901 2200.0 68.871201 2200.0 78.685898 1900.0 89.059799 2700.0 110.070999 9000.0 110.624802 2100.0 133.064697 32000.0 137.059998 3400.0 153.539307 2100.0 164.852905 2200.0 173.095596 9300.0 174.099304 2400.0 203.069702 4100.0 285.147095 3600.0 437.233704 14000.0 438.238586 72000.0 439.242096 22000.0 485.303009 20000.0 486.308105 3400.0 496.244202 290000.0 497.235992 1700000.0 498.239288 160000.0 END IONS BEGIN IONS PEPMASS=459.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489505 SCANS=277 59.511799 69000.0 63.749001 140000.0 72.760101 79000.0 73.065002 760000.0 83.319702 93000.0 87.044098 4000000.0 89.0597 55000000.0 90.063004 910000.0 91.075203 300000.0 103.038902 190000.0 104.627701 83000.0 107.07 560000.0 117.091103 330000.0 131.070099 1200000.0 133.0858 30000000.0 134.088806 820000.0 143.403503 75000.0 161.116898 89000.0 175.096298 570000.0 177.112106 5600000.0 178.115097 110000.0 187.364105 84000.0 221.138199 740000.0 236.328796 84000.0 239.148499 100000.0 306.78009 85000.0 371.229797 110000.0 443.538513 84000.0 447.346497 470000.0 448.350586 90000.0 459.278412 150000.0 END IONS BEGIN IONS PEPMASS=541.264 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003138750] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489506 SCANS=1638 58.8825 2100.0 62.258099 1900.0 64.817902 1600.0 70.065399 2500.0 85.028503 2700.0 95.085602 9800.0 108.080704 23000.0 114.0662 3700.0 117.704597 2200.0 123.080101 11000.0 124.074997 3900.0 130.049698 4500.0 138.090805 9800.0 141.091202 4800.0 147.076904 2500.0 166.086105 28000.0 168.101807 54000.0 173.724396 2300.0 180.101807 61000.0 187.002304 2300.0 201.094101 9000.0 203.069107 4900.0 245.164398 30000.0 246.166199 2400.0 287.173889 5300.0 305.184814 49000.0 344.135712 4000.0 481.264496 3400.0 482.265411 51000.0 483.267914 17000.0 485.301208 5300.0 540.270386 190000.0 541.262329 980000.0 542.265625 100000.0 END IONS BEGIN IONS PEPMASS=503.306 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489507 SCANS=1590 59.0495 91000.0 63.749199 120000.0 73.028603 78000.0 73.065002 870000.0 81.5354 70000.0 87.044098 3900000.0 87.1446 70000.0 89.0597 46000000.0 90.063004 840000.0 91.075104 99000.0 103.038803 160000.0 107.070297 360000.0 117.091003 450000.0 131.070297 1200000.0 133.085907 23000000.0 134.089203 640000.0 135.1017 80000.0 142.247299 83000.0 156.724503 63000.0 163.343399 75000.0 175.096405 420000.0 177.112106 4900000.0 178.115097 87000.0 221.138397 440000.0 253.682693 71000.0 256.240112 89000.0 283.173889 83000.0 283.35199 68000.0 327.201385 68000.0 371.230408 82000.0 447.347687 390000.0 448.349701 75000.0 END IONS BEGIN IONS PEPMASS=525.287 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003138750] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489508 SCANS=529 52.997501 24000.0 53.2285 25000.0 53.574699 25000.0 59.227699 25000.0 60.451599 26000.0 80.087097 26000.0 106.568001 27000.0 158.689606 30000.0 246.338196 35000.0 334.327087 29000.0 525.288025 19000000.0 526.291321 2000000.0 END IONS BEGIN IONS PEPMASS=520.332 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Sejal_Urine_AFTER_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003138750] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489509 SCANS=95 59.0495 250000.0 62.0756 280000.0 63.7491 920000.0 73.028603 400000.0 73.065002 3600000.0 85.539703 240000.0 87.044098 19000000.0 88.047302 260000.0 89.0597 220000000.0 90.062798 1800000.0 91.075302 570000.0 107.070099 2100000.0 117.090897 2300000.0 131.070206 6400000.0 131.103897 260000.0 133.085907 130000000.0 134.089096 2000000.0 135.101303 640000.0 157.087204 310000.0 175.095993 3900000.0 177.112106 34000000.0 178.115204 450000.0 195.121506 290000.0 221.138306 4600000.0 223.153397 370000.0 239.148407 1000000.0 247.030807 280000.0 265.164795 1100000.0 270.849091 280000.0 283.174286 1500000.0 309.190002 1300000.0 327.200989 1100000.0 371.22879 380000.0 415.253387 620000.0 447.347412 1400000.0 448.348785 610000.0 459.280701 1000000.0 503.305786 7900000.0 504.310791 400000.0 520.334229 500000.0 536.723083 340000.0 539.306885 280000.0 END IONS BEGIN IONS PEPMASS=206.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dexpanthenol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489510 SCANS=3815 75.027496 1500.0 76.075798 630000.0 77.072998 1400.0 77.079399 22000.0 83.0494 6200.0 84.044601 11000.0 84.959702 1800.0 85.064598 33000.0 86.060097 12000.0 87.079903 2500.0 91.163002 1000.0 93.069901 1800.0 95.049599 31000.0 96.052399 1500.0 96.081001 1500.0 98.096298 2400.0 102.055298 180000.0 103.058098 9100.0 103.074997 40000.0 104.070702 1200.0 104.077797 2000.0 105.069901 2400.0 107.085403 1500.0 109.064301 1300.0 110.036697 1100.0 112.065697 1100.0 112.074699 1700.0 113.059601 14000.0 116.052399 1700.0 119.085999 1600.0 120.080803 1700.0 124.075798 12000.0 126.092003 8400.0 126.099403 1100.0 127.295197 1100.0 127.307404 1000.0 131.070297 2600.0 133.064102 2100.0 135.079895 1600.0 142.085693 1300.0 142.122696 6500.0 146.059692 4600.0 146.083099 1700.0 147.079697 2400.0 148.076202 1400.0 152.106705 13000.0 153.109802 1300.0 158.117401 5600.0 160.131699 1500.0 161.060303 2000.0 161.0952 2100.0 161.132004 1200.0 162.090805 2300.0 164.070099 1300.0 170.117096 130000.0 170.129501 1600.0 170.133698 1300.0 171.121902 18000.0 179.080994 2200.0 188.127701 240000.0 188.142105 2900.0 188.147003 1900.0 189.041199 1400.0 189.102905 5000.0 189.130096 35000.0 190.048706 4900.0 190.085907 2200.0 206.118103 87000.0 206.137604 460000.0 206.154602 18000.0 207.077805 17000.0 207.112503 55000.0 207.1436 57000.0 END IONS BEGIN IONS PEPMASS=228.12 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dexpanthenol from NIST14 [IIN-based on: CCMSLIB00003135881] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489511 SCANS=1806 79.054398 1200.0 82.7715 1200.0 84.044601 2000.0 84.080399 1600.0 86.097 2400.0 89.207703 1200.0 90.9478 1200.0 93.069801 1000.0 95.0495 1200.0 100.111801 1100.0 105.935303 5100.0 109.0653 2000.0 110.059601 1600.0 112.075699 1400.0 116.070099 2600.0 123.944702 1200.0 124.075699 1700.0 125.058098 2400.0 126.055 1800.0 128.951202 8600.0 130.007797 2100.0 135.944794 1500.0 137.059601 2300.0 137.096207 1100.0 140.070206 2100.0 142.087204 1200.0 146.961197 4400.0 152.070908 1700.0 153.955902 2000.0 163.940903 23000.0 166.0858 1700.0 168.138901 2600.0 169.085999 1500.0 170.080902 1200.0 181.951401 12000.0 182.082306 1200.0 182.117203 2100.0 183.114395 6800.0 184.044006 1200.0 184.0961 1400.0 186.955505 4900.0 196.057297 4800.0 210.078506 1900.0 210.110794 13000.0 210.9505 1400.0 211.110504 4100.0 228.119797 830000.0 228.230896 40000.0 228.958694 1200.0 229.0672 4900.0 229.103302 55000.0 229.123093 110000.0 229.156006 3200.0 229.235001 7300.0 END IONS BEGIN IONS PEPMASS=433.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dexpanthenol from NIST14 [IIN-based on: CCMSLIB00003135881] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489512 SCANS=5933 84.961197 1200.0 87.783203 1300.0 93.069801 1500.0 175.075897 1400.0 203.070007 1900.0 210.110306 7100.0 217.085495 1700.0 228.119797 1100000.0 229.123199 140000.0 233.081802 1300.0 261.078308 1600.0 307.117401 1500.0 335.076996 3100.0 335.111908 2100.0 352.11319 1600.0 353.086609 2500.0 363.073212 2000.0 381.079803 3100.0 381.122192 1800.0 399.087585 2600.0 416.138885 6100.0 433.115906 7000.0 434.109314 6600.0 434.160797 6400.0 447.350891 2000.0 END IONS BEGIN IONS PEPMASS=263.236 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489513 SCANS=321 79.054604 10000.0 80.057999 1400.0 81.070396 57000.0 82.073097 2400.0 83.0858 11000.0 85.064499 4300.0 85.100998 3800.0 88.903198 1000.0 91.0541 5000.0 93.069901 17000.0 95.085503 64000.0 96.088799 8200.0 97.064903 2300.0 97.100899 7300.0 97.421402 1100.0 99.080399 5700.0 105.069801 6300.0 107.085197 11000.0 108.0877 1200.0 109.101097 43000.0 110.1045 4600.0 111.080803 2000.0 113.095596 3800.0 119.078598 1200.0 119.085899 10000.0 120.088203 1600.0 121.093102 1400.0 121.1008 17000.0 123.108597 1900.0 123.116402 19000.0 124.1203 2100.0 126.535599 1100.0 127.111397 1500.0 132.761795 1100.0 133.101807 14000.0 135.116898 12000.0 137.096207 1200.0 137.133194 11000.0 138.126694 1700.0 139.112793 1200.0 147.117004 13000.0 149.132797 9900.0 151.111404 2300.0 151.148499 8400.0 152.143906 1700.0 161.132004 12000.0 162.135803 1600.0 163.149597 7400.0 165.163696 7600.0 166.158997 2100.0 167.142502 1100.0 175.148193 8600.0 175.569107 1000.0 177.164307 2300.0 179.178696 1900.0 180.174698 1700.0 188.485199 1100.0 189.164505 3900.0 193.157898 1100.0 194.190704 1800.0 202.689102 1000.0 203.180099 1500.0 219.175797 1400.0 245.225403 30000.0 246.229996 8300.0 263.139191 1200.0 263.163513 2200.0 263.236389 82000.0 264.239899 28000.0 264.268402 6400.0 288.641693 1300.0 END IONS BEGIN IONS PEPMASS=280.265 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489514 SCANS=25 77.0382 140000.0 79.054298 6100000.0 80.057899 200000.0 81.070198 46000000.0 82.072998 3400000.0 83.049202 1800000.0 83.085899 28000000.0 84.044502 210000.0 84.0811 2700000.0 84.088898 2300000.0 84.093498 150000.0 85.065201 2300000.0 85.084503 100000.0 85.100899 2800000.0 86.059898 4700000.0 86.096199 1000000.0 86.104599 160000.0 87.063599 120000.0 91.053902 6500000.0 92.057701 540000.0 93.069801 12000000.0 94.073402 1100000.0 95.0494 860000.0 95.085403 52000000.0 96.088799 4700000.0 97.064796 6800000.0 97.101097 22000000.0 98.060204 220000.0 98.068497 570000.0 98.0961 1500000.0 98.104401 1900000.0 99.080299 3800000.0 100.0756 9400000.0 100.085098 87000.0 100.111702 500000.0 101.0793 510000.0 105.069702 8000000.0 106.072998 760000.0 107.085197 11000000.0 108.088402 1200000.0 109.064201 1600000.0 109.100998 38000000.0 110.096703 270000.0 110.104401 4300000.0 111.080704 6800000.0 111.116203 5600000.0 112.075699 1200000.0 112.083504 660000.0 112.111702 390000.0 112.119598 570000.0 113.096603 2200000.0 114.091202 11000000.0 114.098099 270000.0 114.128098 160000.0 115.094101 540000.0 117.069199 130000.0 119.0858 11000000.0 119.808998 110000.0 120.089104 1400000.0 121.100601 14000000.0 121.110703 210000.0 122.103996 1900000.0 123.072197 160000.0 123.080299 3000000.0 123.116302 18000000.0 124.083504 220000.0 124.120201 2500000.0 125.096603 4700000.0 125.105797 120000.0 125.132301 1400000.0 126.091103 2400000.0 126.099197 510000.0 127.096298 160000.0 127.111397 1800000.0 128.106705 7300000.0 128.114899 240000.0 128.143799 120000.0 129.091599 130000.0 129.110794 660000.0 131.0858 180000.0 133.100296 17000000.0 134.103806 2100000.0 135.117004 12000000.0 136.120605 1600000.0 136.199097 100000.0 137.095993 4000000.0 137.132599 8500000.0 138.098801 530000.0 138.135895 1500000.0 139.111099 3500000.0 139.148499 190000.0 140.106094 1800000.0 140.115707 160000.0 141.110504 150000.0 141.127899 1400000.0 142.122299 4500000.0 143.125702 560000.0 147.116699 13000000.0 148.120193 2500000.0 149.132797 11000000.0 150.136398 1400000.0 151.111298 3700000.0 151.123596 170000.0 151.1483 7500000.0 152.115204 480000.0 152.151199 950000.0 153.127502 2700000.0 154.122299 1900000.0 155.125702 170000.0 155.142197 580000.0 156.138504 3400000.0 156.173904 160000.0 157.142899 220000.0 161.131805 12000000.0 161.147293 140000.0 162.135498 2100000.0 163.148804 9800000.0 163.162598 210000.0 164.152206 1500000.0 165.127594 2800000.0 165.163803 8400000.0 166.130295 460000.0 166.167297 1500000.0 167.142395 2500000.0 168.137207 1200000.0 169.158798 110000.0 170.154602 2800000.0 171.156799 200000.0 173.132004 160000.0 175.1483 9200000.0 176.150803 1600000.0 177.164001 2500000.0 178.168106 200000.0 179.142593 1700000.0 179.178497 7100000.0 180.147003 220000.0 180.181702 1400000.0 181.158203 2000000.0 182.152802 950000.0 182.189407 440000.0 183.158905 110000.0 184.169403 2800000.0 185.173904 390000.0 189.1642 5900000.0 189.181503 180000.0 190.167603 1300000.0 191.179199 880000.0 193.157898 1700000.0 195.174805 630000.0 196.168793 690000.0 196.205597 570000.0 198.185898 2000000.0 199.1875 410000.0 203.179901 2400000.0 204.183502 540000.0 205.194702 1200000.0 206.199203 140000.0 207.174606 1400000.0 208.176498 210000.0 210.184799 930000.0 212.202698 560000.0 217.194901 1100000.0 218.199997 150000.0 219.209503 2200000.0 219.520599 110000.0 220.213394 750000.0 221.189804 610000.0 221.227203 2200000.0 222.229401 560000.0 224.199799 810000.0 225.206497 140000.0 238.217804 360000.0 238.253601 750000.0 239.257004 120000.0 245.225098 32000000.0 246.229797 10000000.0 262.250793 750000.0 263.236115 38000000.0 264.239594 11000000.0 280.264709 26000000.0 281.264313 7600000.0 END IONS BEGIN IONS PEPMASS=245.225 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489515 SCANS=602 79.054398 30000.0 81.070297 75000.0 82.073097 6200.0 83.085999 13000.0 85.100998 6800.0 89.563599 1600.0 90.677803 1900.0 91.0541 59000.0 92.0578 2200.0 93.069801 76000.0 94.073502 2700.0 95.0495 2200.0 95.085602 92000.0 96.088997 6800.0 96.202499 1600.0 97.101196 3800.0 100.775497 1800.0 105.069901 57000.0 106.072998 4100.0 107.085403 56000.0 108.088799 3700.0 108.594704 1600.0 109.101097 41000.0 110.1045 3200.0 111.1175 2700.0 119.085999 81000.0 120.0895 8900.0 121.1008 78000.0 121.110802 1700.0 122.104202 13000.0 123.116501 24000.0 124.1203 2500.0 125.1325 2300.0 131.085907 2800.0 133.100494 140000.0 134.103897 17000.0 135.117004 53000.0 136.120895 3600.0 137.132904 16000.0 145.101593 1900.0 147.116898 110000.0 147.126999 1500.0 148.120605 15000.0 149.132904 59000.0 150.136398 13000.0 151.148407 10000.0 151.595306 1700.0 161.132004 120000.0 162.135895 21000.0 162.908096 2600.0 163.148895 76000.0 164.151794 9100.0 165.163895 2400.0 175.148499 89000.0 176.150604 12000.0 177.164398 20000.0 189.164398 47000.0 190.167892 4100.0 203.180206 21000.0 204.122803 1800.0 217.194794 12000.0 245.0979 6800.0 245.225403 520000.0 246.229401 130000.0 END IONS BEGIN IONS PEPMASS=280.265 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489516 SCANS=4365 79.054604 61000.0 80.057297 8300.0 81.070396 490000.0 81.075203 10000.0 82.073196 42000.0 83.0494 25000.0 83.085403 350000.0 84.0812 26000.0 84.089203 15000.0 85.064598 24000.0 85.101097 36000.0 86.059998 38000.0 86.096397 7500.0 91.054001 67000.0 93.07 130000.0 94.073502 7600.0 95.085701 640000.0 96.088898 59000.0 97.065002 68000.0 97.101303 240000.0 98.096298 11000.0 98.104599 12000.0 99.080498 39000.0 100.075699 110000.0 105.069901 87000.0 106.072998 7400.0 107.085602 120000.0 108.088799 11000.0 109.0644 11000.0 109.101196 420000.0 110.104599 49000.0 111.0812 82000.0 111.116302 76000.0 112.075897 14000.0 113.095596 33000.0 114.0914 120000.0 119.086098 130000.0 120.088303 12000.0 121.1008 170000.0 122.104301 10000.0 123.0802 39000.0 123.116501 250000.0 124.120399 26000.0 125.095497 48000.0 125.132599 11000.0 126.091301 33000.0 126.5951 6500.0 127.111504 14000.0 128.107101 80000.0 133.100693 190000.0 134.105392 26000.0 135.117294 140000.0 136.121002 14000.0 136.633102 6200.0 137.096298 39000.0 137.132904 100000.0 138.136002 10000.0 139.111298 59000.0 139.692093 6600.0 140.106506 26000.0 141.128204 8400.0 142.122894 55000.0 147.117096 180000.0 147.293106 7000.0 148.120605 14000.0 149.132996 120000.0 150.136597 9700.0 151.112 46000.0 151.148804 99000.0 152.115494 8000.0 152.151093 7700.0 153.127701 15000.0 154.122894 13000.0 156.139008 32000.0 161.132202 140000.0 162.135803 24000.0 163.147003 110000.0 164.151901 11000.0 165.127808 29000.0 165.164093 110000.0 167.142593 28000.0 170.152603 28000.0 175.148499 110000.0 176.151001 26000.0 177.164398 31000.0 179.142395 30000.0 179.179001 99000.0 180.181702 8900.0 181.158401 35000.0 184.169693 25000.0 189.164307 59000.0 190.167999 7900.0 193.158005 13000.0 196.205902 7900.0 198.186401 23000.0 203.180206 23000.0 212.200104 6900.0 217.197998 11000.0 219.209702 23000.0 221.227707 26000.0 245.225601 430000.0 246.230103 100000.0 263.236603 490000.0 264.239685 120000.0 280.265289 380000.0 281.193298 10000.0 281.265106 120000.0 281.291687 21000.0 END IONS BEGIN IONS PEPMASS=520.329 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003134652] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489517 SCANS=339 76.198097 9800.0 78.8423 8900.0 83.177399 10000.0 86.096397 10000.0 87.0438 840000.0 87.050003 11000.0 88.0476 49000.0 89.060097 10000000.0 90.0634 470000.0 90.9702 9200.0 91.0756 46000.0 95.048698 13000.0 97.065002 9500.0 107.070099 77000.0 111.044296 15000.0 113.059196 37000.0 114.798599 10000.0 115.074501 12000.0 117.091103 130000.0 117.7089 8800.0 125.0597 12000.0 130.086807 11000.0 131.070496 380000.0 132.073898 11000.0 133.086105 7400000.0 134.089203 500000.0 135.081497 9000.0 135.100906 38000.0 137.059906 10000.0 145.100098 8800.0 151.076401 11000.0 151.095703 15000.0 161.116592 35000.0 163.074097 9600.0 163.841202 8800.0 165.091705 9000.0 167.427994 11000.0 175.095901 200000.0 176.100204 13000.0 177.113007 2100000.0 178.100906 16000.0 178.114395 240000.0 179.128906 18000.0 187.074707 10000.0 195.594894 9800.0 219.120605 53000.0 220.120895 19000.0 221.137802 370000.0 222.141998 35000.0 223.153595 15000.0 239.148804 71000.0 245.080002 12000.0 251.1064 10000.0 265.163788 97000.0 267.177612 11000.0 283.176605 140000.0 284.177887 12000.0 309.191895 100000.0 310.193695 11000.0 327.202087 45000.0 328.203613 22000.0 353.219391 60000.0 371.2276 60000.0 397.241913 20000.0 415.2565 97000.0 416.260315 13000.0 423.168213 9300.0 433.664307 11000.0 447.342896 97000.0 448.349487 20000.0 459.280396 110000.0 460.279694 59000.0 485.289703 10000.0 503.309296 770000.0 503.384094 20000.0 504.30719 330000.0 520.251221 20000.0 520.330017 53000.0 521.254517 25000.0 521.333496 21000.0 END IONS BEGIN IONS PEPMASS=525.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003134652] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489518 SCANS=1589 75.044197 2600.0 79.053902 4000.0 81.069702 4900.0 81.919701 2300.0 83.0495 15000.0 84.044701 3000.0 84.080498 3500.0 85.0289 3800.0 85.064598 3200.0 86.096397 11000.0 91.054199 3400.0 93.07 10000.0 95.049599 12000.0 95.085602 4100.0 96.528397 2200.0 97.028702 9500.0 97.065002 11000.0 99.044098 5100.0 100.075897 3500.0 101.059303 5700.0 105.07 2400.0 107.049698 3200.0 107.085503 4600.0 109.027702 3000.0 109.064301 17000.0 109.101196 3100.0 110.0597 4500.0 111.044296 12000.0 111.079803 2200.0 111.846703 2000.0 112.075897 2700.0 113.022697 2500.0 113.059196 3500.0 114.128403 4600.0 115.039398 3000.0 115.0756 2400.0 116.070297 3600.0 117.070702 3300.0 118.816597 2100.0 119.049103 4200.0 119.0849 4000.0 120.080902 4700.0 121.028801 2200.0 121.064201 12000.0 123.043999 5100.0 123.080299 13000.0 124.075897 4800.0 125.0597 11000.0 125.079597 2400.0 125.096802 2500.0 126.055199 4300.0 127.039497 4600.0 128.071198 3100.0 129.054306 2400.0 131.074707 2600.0 131.084702 3100.0 131.194397 5800.0 131.445602 4100.0 133.065704 5100.0 133.100601 3200.0 135.044296 3400.0 135.080002 12000.0 136.075897 3300.0 137.059799 5400.0 137.096405 2500.0 138.054504 3600.0 139.0383 4000.0 139.075607 3900.0 140.070404 2400.0 140.723602 2300.0 141.055206 4900.0 143.070908 4400.0 143.085495 5100.0 145.032196 2600.0 145.065308 2700.0 145.101807 4000.0 146.153595 3000.0 147.079803 9300.0 147.117004 2500.0 149.060593 4300.0 149.0952 3500.0 150.054703 2600.0 151.039398 2500.0 151.0746 4000.0 152.071106 3800.0 153.054199 4500.0 154.0504 4000.0 154.0867 3000.0 154.402893 2400.0 155.071106 5100.0 155.105896 3100.0 157.100296 3400.0 159.079895 3600.0 159.117996 4000.0 161.060394 3400.0 161.095306 5800.0 163.076096 5300.0 164.070206 2700.0 165.055496 4300.0 165.091705 2900.0 167.069 4800.0 168.064804 3700.0 170.058105 2500.0 171.078598 3800.0 173.095703 10000.0 175.073898 3200.0 177.054901 3700.0 177.090698 5200.0 179.069794 3700.0 179.106094 3200.0 182.0802 3900.0 185.095505 5900.0 185.114594 4100.0 187.074707 4600.0 187.111099 2600.0 189.090698 9000.0 191.069305 5100.0 193.048706 3000.0 193.084305 2900.0 197.095398 3500.0 199.076096 2900.0 199.110703 4600.0 201.092102 9900.0 203.106003 3100.0 205.086395 3000.0 206.081802 3800.0 209.097397 4000.0 211.075897 3700.0 213.0914 4700.0 213.126801 3900.0 215.070206 4100.0 215.106293 5200.0 217.085907 3300.0 217.122299 2600.0 225.091705 4900.0 227.107193 2600.0 229.087296 5100.0 231.100098 2900.0 237.127106 4400.0 239.106705 4000.0 241.086304 3800.0 241.121796 3100.0 243.101395 3100.0 245.116394 2600.0 249.125305 2600.0 251.1064 3600.0 253.088196 3400.0 253.122604 9100.0 253.229599 2800.0 255.105194 5300.0 255.136093 5500.0 263.143585 2800.0 265.122406 4400.0 267.140289 3400.0 269.118408 5000.0 271.097412 3600.0 277.123413 5000.0 280.56839 2800.0 281.117493 4400.0 281.15329 3700.0 283.095001 5700.0 283.135712 3700.0 285.075195 2700.0 285.111694 2600.0 285.148285 3600.0 287.103912 3300.0 291.137299 2500.0 293.117004 4200.0 293.150299 2800.0 295.131195 4700.0 297.112915 2700.0 301.022705 3100.0 303.094086 3000.0 307.133209 3200.0 311.12851 4900.0 313.147614 3800.0 319.135406 3600.0 321.107513 3500.0 323.125488 2900.0 325.106903 4000.0 325.145813 3700.0 327.123413 3500.0 327.157104 3000.0 329.102203 3100.0 331.127502 2700.0 335.129913 3600.0 335.164886 3200.0 337.140808 4200.0 338.596313 2700.0 339.122894 3800.0 341.139893 4000.0 342.140198 3200.0 351.119385 3400.0 351.156799 3400.0 352.157593 3100.0 353.137512 11000.0 355.115997 4400.0 355.154114 3600.0 356.114685 2900.0 363.159088 3500.0 367.116699 3400.0 371.112213 3600.0 379.154297 2800.0 381.136902 9200.0 383.1492 3500.0 403.141998 3700.0 404.134308 2500.0 408.14801 3300.0 409.166687 5500.0 417.164001 5800.0 427.134491 9200.0 429.159607 2900.0 430.156494 2900.0 431.131287 3400.0 444.173615 3200.0 445.151886 4100.0 447.351593 12000.0 448.169403 3200.0 448.349487 4900.0 449.151886 3400.0 462.130493 3200.0 472.166504 5000.0 473.141205 11000.0 476.162292 3100.0 480.149109 4300.0 489.145508 4200.0 490.15271 11000.0 491.149811 19000.0 507.187103 4300.0 508.174408 4500.0 524.281494 10000.0 525.285095 4400000.0 526.291687 1500000.0 END IONS BEGIN IONS PEPMASS=503.307 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489519 SCANS=1680 79.054497 2800.0 81.033699 7700.0 81.069702 9700.0 83.0495 12000.0 84.044701 9800.0 84.080498 4100.0 85.0289 3000.0 85.064598 2300.0 86.060097 2300.0 86.096298 17000.0 86.676697 1800.0 87.044601 220000.0 87.049896 3200.0 88.039001 1900.0 88.0476 8100.0 89.060097 2000000.0 90.0634 85000.0 91.054199 10000.0 91.0756 8000.0 93.07 6900.0 95.049599 13000.0 95.085602 7000.0 97.028702 7700.0 97.065002 8900.0 98.060402 4100.0 99.044197 14000.0 100.075798 1900.0 101.059303 3700.0 102.055298 3000.0 103.039299 280000.0 103.074799 19000.0 105.069901 6700.0 107.049698 2900.0 107.070702 41000.0 107.085403 6900.0 109.028801 3100.0 109.064697 13000.0 109.101196 2300.0 110.0597 4000.0 110.067398 1700.0 110.097 1700.0 111.044502 13000.0 111.080902 8300.0 112.075897 1900.0 113.059196 13000.0 115.039299 4000.0 115.0756 3400.0 116.070297 3800.0 117.091103 24000.0 119.070099 3700.0 119.086098 4300.0 120.080902 7400.0 121.064201 11000.0 121.085701 3300.0 121.1008 3300.0 122.059601 2600.0 123.043999 2700.0 123.080299 9700.0 124.075897 8100.0 125.059601 10000.0 125.095497 2200.0 126.055199 7900.0 127.039497 6100.0 127.074898 2400.0 128.069794 3100.0 130.0867 13000.0 131.070496 69000.0 131.086105 7000.0 133.070099 2500.0 133.086105 1200000.0 134.089294 76000.0 135.044296 6300.0 135.080002 9100.0 135.100906 12000.0 136.075897 4100.0 137.059799 12000.0 137.096405 2700.0 138.091507 2500.0 139.039902 2500.0 139.075607 7600.0 140.070404 2300.0 141.055206 9000.0 142.0858 2300.0 143.033493 1800.0 143.085495 2900.0 144.066193 3100.0 145.065308 2200.0 145.086899 1800.0 145.101807 6500.0 147.044296 2300.0 147.064499 29000.0 147.079803 7100.0 147.101807 10000.0 149.058899 8000.0 149.096893 7200.0 151.039398 2800.0 151.0746 9100.0 151.095703 8000.0 152.016296 25000.0 152.071106 3800.0 153.054199 11000.0 154.0867 2200.0 155.071106 7200.0 155.082108 2200.0 157.062897 2000.0 157.087204 2000.0 157.100296 4000.0 159.079895 8400.0 159.114197 2400.0 161.060394 7400.0 161.095306 7900.0 161.116592 4300.0 162.090897 2700.0 163.040497 3300.0 163.062195 1600.0 163.076096 11000.0 163.095795 6900.0 163.133408 1800.0 164.070206 2100.0 165.055405 6900.0 165.0896 7000.0 166.0495 1800.0 167.070206 14000.0 167.105896 2300.0 168.104004 2000.0 169.048706 3500.0 169.086197 2400.0 169.1008 3700.0 170.081207 2800.0 171.065903 1800.0 171.080704 3500.0 171.116806 2000.0 173.061203 3400.0 173.095703 10000.0 175.073898 6200.0 175.095901 32000.0 175.111298 5000.0 176.091293 3200.0 177.054901 7500.0 177.113098 240000.0 178.116394 26000.0 179.069702 8400.0 179.106094 2000.0 179.128906 2000.0 180.064896 1900.0 181.049805 2700.0 181.084503 7100.0 181.100693 2100.0 182.0802 3600.0 183.079407 2200.0 183.100601 1700.0 183.117004 2600.0 184.096298 2200.0 185.095505 3300.0 187.074707 4100.0 187.111099 7400.0 189.090698 7100.0 189.127701 2800.0 190.083603 2300.0 191.069305 6400.0 191.091904 15000.0 191.106903 4100.0 193.084305 8100.0 193.102097 2100.0 195.063995 3300.0 195.120895 3900.0 197.042892 2300.0 197.095398 7500.0 199.076004 4400.0 199.110703 3200.0 201.092102 4100.0 203.070297 2700.0 203.106003 2700.0 205.050201 3200.0 205.086395 8700.0 205.122604 2100.0 207.064606 2500.0 207.101303 1900.0 207.121094 11000.0 209.0802 2800.0 213.0914 3700.0 213.126801 2700.0 215.106201 6500.0 217.085907 12000.0 217.122299 2500.0 219.065201 2700.0 219.102203 2500.0 219.120605 3000.0 220.120804 3300.0 221.081207 4100.0 221.137802 21000.0 222.076004 2100.0 222.141998 2600.0 223.112396 3400.0 223.153503 3200.0 225.072495 2500.0 225.091705 3300.0 227.071503 3100.0 227.107193 8500.0 229.087204 2900.0 229.120102 3000.0 231.100098 3800.0 233.082199 4300.0 235.096695 3900.0 235.117203 15000.0 239.148804 8700.0 241.086304 2200.0 242.119293 1800.0 243.101395 6600.0 245.076294 4700.0 245.116394 4100.0 247.097595 3500.0 249.128998 2000.0 251.144104 2000.0 255.105194 2400.0 255.136093 3300.0 257.079895 2300.0 257.115112 3500.0 258.083588 2000.0 259.097412 8000.0 259.132904 2500.0 265.085602 2000.0 265.122406 2700.0 265.163391 2400.0 267.136108 2400.0 269.118408 2100.0 271.097412 4100.0 271.131287 2700.0 273.111206 2100.0 274.111511 2000.0 275.130188 2700.0 276.089294 1700.0 279.142914 4200.0 281.081696 2100.0 283.095001 2900.0 283.176697 12000.0 285.075195 2800.0 285.111694 9000.0 287.094696 2700.0 289.107697 4300.0 299.095001 3600.0 299.12439 3600.0 303.084106 3700.0 303.129211 2100.0 305.10611 2700.0 309.113403 2400.0 309.149506 2200.0 311.092102 2000.0 311.12851 3500.0 313.105591 7900.0 313.142395 2000.0 315.122711 4000.0 317.101013 2900.0 317.138489 2100.0 319.081299 2200.0 319.11911 3000.0 323.125397 2200.0 323.164001 2600.0 327.089813 3300.0 327.123413 4300.0 327.201996 2100.0 329.141815 3200.0 331.081787 2000.0 331.121796 2900.0 334.136993 3100.0 341.139893 3000.0 341.181702 2100.0 343.114685 3200.0 343.150909 3200.0 345.137085 2900.0 346.136688 2100.0 347.109985 4100.0 349.093689 2700.0 349.130798 3300.0 355.154114 2200.0 357.136688 3100.0 359.110199 6900.0 359.148895 6500.0 363.106598 3100.0 363.145996 3800.0 369.133209 2200.0 371.227509 2700.0 373.086609 3400.0 373.134491 3300.0 377.124603 3700.0 377.159393 3300.0 387.142487 3500.0 391.095886 3100.0 391.139893 6700.0 397.136688 2000.0 405.114685 3200.0 405.153412 8100.0 409.111694 2900.0 415.255188 3100.0 422.154388 4000.0 423.126892 11000.0 423.168213 2900.0 426.164795 2300.0 427.117706 2600.0 433.150696 4400.0 441.231415 7500.0 447.343292 55000.0 448.351288 15000.0 449.359589 2500.0 451.117615 3400.0 451.163086 8600.0 458.179413 2900.0 459.278992 2700.0 460.157898 2200.0 467.165497 2800.0 468.163208 2700.0 469.173706 11000.0 472.156799 2100.0 485.157806 3000.0 486.195404 14000.0 487.160797 2500.0 487.232208 3500.0 503.145386 12000.0 503.212585 10000.0 504.188507 14000.0 504.261108 30000.0 END IONS BEGIN IONS PEPMASS=325.256 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Ethanol, 2-(2-butoxyethoxy)- from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489520 SCANS=7520 75.0448 4400.0 79.054298 26000.0 81.070396 160000.0 83.0495 20000.0 83.085999 130000.0 84.081299 12000.0 84.089302 6300.0 85.028801 25000.0 85.065399 6300.0 85.298798 3300.0 86.096397 21000.0 87.044502 80000.0 89.060097 1000000.0 90.0634 56000.0 91.055 12000.0 93.069901 28000.0 94.065804 3900.0 95.049599 14000.0 95.085602 25000.0 96.044403 4000.0 97.028702 7600.0 97.065002 22000.0 98.060402 6800.0 99.044098 28000.0 101.060402 26000.0 101.095901 460000.0 102.099197 38000.0 103.075996 4000.0 105.070297 25000.0 107.070702 1100000.0 108.074097 58000.0 108.080399 6200.0 109.028801 3400.0 109.0644 130000.0 109.101196 7200.0 110.059799 5000.0 111.044296 19000.0 111.081001 14000.0 113.060402 12000.0 114.054398 4300.0 115.039398 5800.0 117.069504 3500.0 117.091103 5600.0 119.086098 23000.0 121.065498 13000.0 121.1008 12000.0 122.060898 4300.0 123.080299 22000.0 124.075897 14000.0 125.0597 7500.0 126.055199 3700.0 126.091301 94000.0 127.039597 13000.0 129.069595 3100.0 130.085403 5100.0 131.086105 14000.0 131.107498 3500.0 133.064301 4900.0 133.100693 20000.0 135.080093 18000.0 135.102402 4900.0 135.117294 4100.0 137.059906 16000.0 137.096405 14000.0 138.091507 34000.0 139.075699 17000.0 139.113007 3300.0 139.144104 4100.0 140.070404 4000.0 140.106598 13000.0 141.055206 4900.0 141.091705 5400.0 142.122803 3400.0 143.085495 6500.0 145.065308 4500.0 145.102493 24000.0 145.121902 26000.0 147.081497 18000.0 147.116898 34000.0 149.060593 16000.0 149.096893 19000.0 149.117599 14000.0 150.091293 14000.0 151.076401 19000.0 152.071106 3900.0 153.054199 6600.0 153.091904 5300.0 155.071106 3100.0 157.085403 4200.0 157.102203 19000.0 159.079895 18000.0 159.102798 6100.0 159.116104 21000.0 161.060394 4500.0 161.095306 18000.0 161.132202 7000.0 163.076096 16000.0 163.133499 1700000.0 164.1362 170000.0 165.055496 3900.0 165.091705 18000.0 166.086105 14000.0 167.070999 4400.0 167.105896 4500.0 168.102005 3800.0 169.086197 6500.0 169.1008 7900.0 171.116898 17000.0 173.095795 33000.0 173.132507 17000.0 175.076096 6100.0 175.111404 23000.0 175.148697 4000.0 177.054901 5600.0 177.090897 23000.0 177.126495 4500.0 177.149002 30000.0 179.069794 5000.0 179.106201 7000.0 180.101593 3900.0 182.117493 7500.0 183.100601 42000.0 183.117096 7600.0 185.095505 4900.0 186.100403 4200.0 187.074707 7200.0 187.111298 23000.0 189.090698 16000.0 189.127701 14000.0 190.086105 4000.0 191.069305 6700.0 191.106903 19000.0 192.100601 5000.0 193.086899 3800.0 193.122498 7000.0 194.080704 4600.0 194.152496 4900.0 195.100296 5800.0 196.096603 4700.0 197.095398 5900.0 199.110703 17000.0 200.127304 13000.0 201.090195 25000.0 201.127304 13000.0 202.093994 4200.0 203.070297 5000.0 203.105392 25000.0 205.086395 13000.0 205.122604 21000.0 206.118301 5500.0 207.101395 13000.0 215.070206 3600.0 215.105698 24000.0 215.142197 13000.0 216.103195 5100.0 217.085907 5600.0 217.122299 31000.0 219.102203 23000.0 219.139099 20000.0 220.0961 5700.0 223.971603 16000.0 224.092499 3900.0 225.126999 4700.0 227.107193 5900.0 229.087296 16000.0 229.120193 17000.0 231.100098 7300.0 232.099701 3900.0 233.082199 6400.0 233.115997 20000.0 234.115097 15000.0 235.134293 12000.0 236.129303 5500.0 243.101395 17000.0 243.137405 17000.0 244.100403 4900.0 244.136597 4100.0 245.116394 21000.0 245.152802 5200.0 247.096893 27000.0 247.134506 14000.0 247.5625 3300.0 248.091705 6200.0 248.128799 5900.0 249.114197 12000.0 258.079803 4300.0 259.132996 3700.0 261.109589 29000.0 261.14679 12000.0 262.069885 3400.0 262.110107 27000.0 262.146301 18000.0 263.126587 32000.0 265.10611 7500.0 265.147003 4100.0 265.980286 14000.0 266.10379 4100.0 266.136688 7500.0 271.097504 5100.0 271.131287 7700.0 273.111206 17000.0 276.089294 3800.0 276.124115 13000.0 279.119202 24000.0 279.936493 4900.0 280.118713 15000.0 280.154297 14000.0 281.104095 4000.0 284.146088 5000.0 289.107788 16000.0 289.145111 16000.0 290.108185 10000.0 290.140991 20000.0 290.173798 3500.0 291.09021 4000.0 291.123199 37000.0 291.156189 12000.0 293.150299 6700.0 294.100006 5600.0 294.133514 15000.0 307.119293 26000.0 307.155487 25000.0 308.115814 23000.0 308.151703 39000.0 308.187714 6300.0 309.132507 44000.0 325.123596 31000.0 325.162506 18000.0 325.184814 22000.0 325.218201 18000.0 325.257111 10000.0 326.121185 14000.0 326.1604 51000.0 326.199097 340000.0 326.272095 12000.0 END IONS BEGIN IONS PEPMASS=180.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Ethanol, 2-(2-butoxyethoxy)- from NIST14 [IIN-based on: CCMSLIB00003135965] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489521 SCANS=4616 75.2369 2400.0 75.240601 3900.0 75.491997 2200.0 79.054497 14000.0 81.070396 9600.0 83.0494 3000.0 83.085999 580000.0 84.089203 49000.0 84.5121 2600.0 85.0653 9100.0 87.043701 2900.0 89.060097 4400000.0 90.0634 250000.0 91.0541 9600.0 93.033302 3000.0 93.07 29000.0 95.049599 5300.0 95.085602 11000.0 96.056 5100.0 96.116798 2600.0 97.064903 6200.0 101.095901 1800000.0 102.099197 170000.0 105.034203 4600.0 105.069901 6200.0 107.070702 3400000.0 107.0896 3600.0 108.073799 210000.0 109.0644 12000.0 111.044296 3400.0 111.080902 3800.0 111.096497 2900.0 117.069504 5700.0 119.086098 2900.0 120.5289 2400.0 121.0653 24000.0 121.100601 45000.0 122.060799 2500.0 123.020699 2500.0 123.043999 3000.0 123.080399 43000.0 123.089302 2600.0 125.059601 11000.0 130.0867 16000.0 134.096603 10000.0 135.044296 9200.0 135.0802 31000.0 135.117203 17000.0 136.075806 4600.0 136.6604 2800.0 137.096298 12000.0 138.0914 3600.0 139.075607 12000.0 139.086502 57000.0 139.111404 3500.0 142.122894 24000.0 145.101807 51000.0 145.123093 38000.0 146.125107 2400.0 149.024307 5000.0 149.060501 4000.0 149.096802 4100.0 153.007401 2300.0 153.054092 2900.0 153.091797 11000.0 153.1026 3900.0 163.077393 17000.0 163.133301 1600000.0 164.070297 18000.0 164.136002 210000.0 166.075806 2700.0 180.064804 19000.0 180.080795 16000.0 180.100204 23000.0 180.1362 31000.0 180.152206 23000.0 180.174896 15000.0 181.049805 4700.0 181.063599 2600.0 181.084396 24000.0 181.100601 18000.0 181.118805 20000.0 181.153793 3700.0 181.169998 14000.0 END IONS BEGIN IONS PEPMASS=163.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Ethanol, 2-(2-butoxyethoxy)- from NIST14 [IIN-based on: CCMSLIB00003135965] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489522 SCANS=1075 79.054497 4600.0 80.945198 9200.0 83.085999 39000.0 85.0289 1100.0 85.101097 1900.0 86.059998 1900.0 86.096497 6500.0 89.059998 97000.0 89.065697 1900.0 90.0634 6100.0 91.0541 5700.0 93.069901 5600.0 95.049599 2000.0 98.955299 1800.0 100.024399 7900.0 101.095901 22000.0 102.099297 1400.0 105.033096 7800.0 105.069702 7900.0 107.048599 1400.0 107.070602 25000.0 107.085297 9000.0 108.080399 1800.0 108.087799 1600.0 111.080902 9600.0 115.054497 1200.0 116.966003 25000.0 117.069504 4700.0 118.0354 1700.0 119.001099 1900.0 119.085701 6300.0 121.041397 1300.0 121.065399 5100.0 121.1007 8000.0 122.059601 3900.0 122.096703 1500.0 128.106903 3800.0 129.020905 1100.0 130.046005 2200.0 131.049103 1500.0 135.080002 8900.0 135.115799 1000.0 136.074295 2600.0 139.9823 53000.0 140.029495 3900.0 140.982101 5700.0 145.065308 5100.0 145.1017 4300.0 146.058899 8700.0 163.026703 1100.0 163.040497 4500.0 163.075897 20000.0 163.095795 5800.0 163.111603 11000.0 163.123398 1300.0 164.070206 12000.0 164.084198 34000.0 164.105606 39000.0 164.143799 22000.0 END IONS BEGIN IONS PEPMASS=180.158 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Ethanol, 2-(2-butoxyethoxy)- from NIST14 [IIN-based on: CCMSLIB00003135965] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489523 SCANS=8115 79.054497 6900.0 81.033699 1100.0 81.070396 2600.0 83.0494 1500.0 83.085999 57000.0 84.089302 5000.0 85.822701 1200.0 89.060097 470000.0 90.0634 26000.0 91.0541 7300.0 93.069901 19000.0 94.064903 6900.0 95.049301 7700.0 95.085602 5900.0 96.056 1300.0 97.064903 2300.0 97.991302 1500.0 98.975998 11000.0 99.043999 1900.0 101.095901 180000.0 102.099297 18000.0 103.0541 1200.0 105.034302 7500.0 105.069901 6800.0 107.070702 370000.0 108.073799 19000.0 109.0644 2400.0 110.060799 1100.0 111.044296 1500.0 111.080902 3900.0 111.967903 1500.0 116.001503 2300.0 116.5653 1100.0 116.985397 11000.0 117.069397 2500.0 119.085999 2500.0 120.044601 2500.0 120.080803 1400.0 121.028702 6800.0 121.065399 29000.0 121.091904 1500.0 121.1008 46000.0 122.059601 13000.0 123.0438 7800.0 123.080399 14000.0 123.116501 1300.0 125.059601 6100.0 125.095398 1500.0 130.0867 1200.0 134.623993 1100.0 134.996902 10000.0 135.044205 2000.0 135.0802 19000.0 135.117096 11000.0 137.026306 1100.0 137.059799 1500.0 137.096298 2600.0 138.0914 2100.0 138.102203 1700.0 139.038193 1700.0 139.075607 13000.0 139.086502 19000.0 139.111404 1700.0 142.122696 2200.0 145.101501 9500.0 145.123306 6500.0 148.793396 1200.0 149.024307 5900.0 149.060501 4300.0 149.096802 1200.0 151.074493 1300.0 151.111496 1200.0 152.106598 2000.0 153.091797 4600.0 162.055603 2600.0 162.090897 1900.0 163.038498 5600.0 163.076004 17000.0 163.087799 2400.0 163.113297 15000.0 163.133301 190000.0 164.070099 1800.0 164.084106 1600.0 164.136002 25000.0 174.985992 6100.0 180.067093 9000.0 180.080902 260000.0 180.101501 16000.0 180.138 32000.0 180.172607 2000.0 181.049698 1800.0 181.084595 83000.0 181.100601 7100.0 181.121399 9000.0 181.1353 1700.0 181.169998 1900.0 END IONS BEGIN IONS PEPMASS=185.114 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Ethanol, 2-(2-butoxyethoxy)- from NIST14 [IIN-based on: CCMSLIB00003135965] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489524 SCANS=869 75.0448 1700.0 75.251198 1100.0 77.038399 1300.0 79.049797 1900.0 79.054604 46000.0 80.049896 5100.0 80.057999 2400.0 80.526901 1100.0 81.033699 1300.0 81.070396 72000.0 82.065399 5900.0 82.073196 5700.0 83.0494 18000.0 83.085999 11000.0 84.044701 23000.0 84.052696 2100.0 84.0812 2900.0 84.9599 10000.0 85.0289 5000.0 85.064796 9500.0 86.060097 14000.0 86.096397 6100.0 87.0438 4900.0 89.060097 1300.0 91.054001 17000.0 93.07 57000.0 94.064903 5100.0 94.073601 5500.0 95.049599 13000.0 95.085701 49000.0 95.9534 1300.0 97.028702 2400.0 97.064903 32000.0 97.101402 11000.0 98.060402 6400.0 98.067802 1900.0 98.096397 42000.0 98.102798 2500.0 99.0439 14000.0 99.080498 2800.0 100.990898 1900.0 102.091499 1400.0 102.970901 1500.0 105.069901 10000.0 107.048897 14000.0 107.085503 100000.0 107.091797 1600.0 108.080399 5300.0 108.088898 15000.0 109.028801 2000.0 109.064499 170000.0 109.073097 2800.0 109.101097 16000.0 110.068398 17000.0 111.044502 18000.0 111.080902 30000.0 112.075897 2500.0 112.083801 1200.0 113.059196 5700.0 114.0914 1300.0 115.039299 1300.0 115.0756 1200.0 116.070297 1200.0 117.9795 1600.0 119.001099 4800.0 119.086098 1500.0 121.065399 8000.0 121.100899 90000.0 122.096703 1400.0 122.104301 14000.0 123.080299 10000.0 123.1166 22000.0 124.120499 2100.0 125.023804 10000.0 125.059799 39000.0 125.086197 1500.0 125.095497 46000.0 126.055199 7000.0 126.063202 5200.0 126.0914 4700.0 126.099503 5600.0 126.127701 6800.0 127.039803 15000.0 127.0746 14000.0 127.111504 2000.0 129.069595 7500.0 131.0858 11000.0 133.100601 2300.0 135.044296 8100.0 135.081497 2000.0 136.047195 1400.0 136.112 1700.0 139.050705 1300.0 139.064697 2100.0 139.075607 28000.0 139.100494 2300.0 139.111496 61000.0 140.070404 1500.0 140.079803 2100.0 140.114395 6200.0 141.090103 2400.0 141.553802 1300.0 142.077805 4600.0 142.122803 2000.0 142.546402 1300.0 143.070801 5900.0 143.085495 5100.0 144.066193 2500.0 149.058899 1700.0 149.096802 56000.0 150.099792 11000.0 151.111603 1500.0 153.018204 1600.0 153.054092 100000.0 153.091904 6800.0 154.058197 11000.0 154.0867 2300.0 154.123001 140000.0 154.158493 11000.0 156.081696 2500.0 156.139099 4600.0 157.046097 1400.0 157.102097 7700.0 158.059006 5300.0 158.094894 2500.0 163.028702 7500.0 163.115601 5000.0 167.071304 31000.0 167.105896 130000.0 167.122192 2100.0 167.1427 2100.0 168.110703 17000.0 168.139496 14000.0 168.174301 7000.0 170.095901 4900.0 170.110596 4600.0 171.0298 4600.0 171.104004 47000.0 184.1129 2200.0 185.083298 41000.0 185.0979 22000.0 185.114594 660000.0 185.128906 15000.0 185.972794 1400.0 186.054398 12000.0 186.126907 1500000.0 186.148605 420000.0 186.162994 12000.0 186.183807 110000.0 187.132904 2600.0 187.152298 1400.0 204.065002 1700.0 END IONS BEGIN IONS PEPMASS=263.236 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489525 SCANS=643 79.054604 58000.0 80.057899 3900.0 81.070396 350000.0 82.073898 22000.0 83.049301 9200.0 83.080902 3500.0 83.085999 66000.0 84.089203 2600.0 85.0653 24000.0 85.101097 18000.0 91.054199 38000.0 91.924797 2200.0 92.0578 2800.0 93.063904 3100.0 93.069901 89000.0 94.073502 3700.0 95.0495 3500.0 95.085602 390000.0 95.090797 3400.0 96.088997 35000.0 97.064903 26000.0 97.101196 39000.0 98.1045 3700.0 99.080399 33000.0 105.07 47000.0 107.085403 69000.0 108.088799 5100.0 109.065399 2800.0 109.101097 270000.0 109.107498 4500.0 110.1045 30000.0 111.080803 19000.0 111.117401 4900.0 113.096703 26000.0 119.077301 3200.0 119.085999 63000.0 120.089401 4100.0 121.1007 99000.0 122.103996 14000.0 123.080101 4100.0 123.116501 120000.0 123.124199 2600.0 124.120003 18000.0 125.096603 3900.0 127.111504 16000.0 127.210701 1900.0 133.102005 85000.0 134.103806 13000.0 135.117096 65000.0 136.120804 9200.0 137.096207 14000.0 137.132706 58000.0 138.135895 4900.0 139.111206 3800.0 141.126602 16000.0 142.1306 2400.0 147.116806 59000.0 148.120499 14000.0 149.132904 54000.0 150.136398 11000.0 151.111404 10000.0 151.148499 40000.0 152.151001 3200.0 153.127594 2500.0 155.142303 4900.0 161.132004 79000.0 162.135696 9800.0 163.149002 58000.0 164.151794 7800.0 165.127594 4600.0 165.164001 42000.0 165.994507 2400.0 166.167099 4100.0 167.142502 2300.0 175.148605 48000.0 176.150894 10000.0 177.1642 13000.0 179.178802 19000.0 180.183899 3100.0 181.158203 10000.0 189.1642 26000.0 190.167892 9900.0 191.179306 3900.0 193.157806 2500.0 203.179993 12000.0 205.194794 4000.0 207.174606 2400.0 217.194794 8400.0 219.212601 4600.0 221.190002 2200.0 222.976196 2900.0 223.248093 2000.0 245.225296 190000.0 246.230194 60000.0 249.610504 3000.0 263.236298 510000.0 264.154297 3100.0 264.240204 140000.0 264.268311 5300.0 269.118011 2100.0 END IONS BEGIN IONS PEPMASS=245.225 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489526 SCANS=770 79.054398 7000.0 81.070297 20000.0 83.085297 5300.0 85.100998 1400.0 90.976601 1800.0 91.0541 16000.0 92.057899 1400.0 93.07 15000.0 95.085602 20000.0 97.088501 1200.0 97.101196 1100.0 105.069801 18000.0 107.085602 12000.0 107.967796 7100.0 109.101303 7700.0 109.971001 1100.0 110.215302 1000.0 119.085999 21000.0 120.0895 2200.0 121.1008 20000.0 122.104202 1300.0 123.116402 6200.0 131.085999 1100.0 133.100494 34000.0 134.103897 4000.0 135.117096 8100.0 137.132797 2100.0 147.116898 29000.0 148.120605 4300.0 149.132706 12000.0 151.148407 1600.0 161.132095 34000.0 162.135803 4100.0 162.908096 2000.0 163.097595 1400.0 163.1492 15000.0 164.257599 1200.0 175.148407 25000.0 175.161606 1800.0 176.117706 1100.0 176.150894 1900.0 177.164307 1900.0 189.164703 10000.0 190.167892 1600.0 203.180099 4400.0 204.073105 1100.0 204.985901 1400.0 217.194901 1500.0 245.101501 5900.0 245.138504 7200.0 245.225403 130000.0 246.138504 1700.0 246.1642 1200.0 246.230103 25000.0 246.244797 9100.0 END IONS BEGIN IONS PEPMASS=280.264 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489527 SCANS=531 79.054398 130000.0 80.057899 9900.0 81.070297 1000000.0 82.0737 61000.0 83.049301 43000.0 83.085899 570000.0 84.044502 8000.0 84.0811 85000.0 84.088898 43000.0 85.065201 53000.0 85.101601 65000.0 86.059898 84000.0 86.097 9100.0 87.063599 5500.0 91.054001 140000.0 92.0578 11000.0 93.069801 270000.0 94.073402 25000.0 95.049202 34000.0 95.085503 1100000.0 95.090698 17000.0 96.088898 97000.0 97.058403 5000.0 97.064903 150000.0 97.101097 440000.0 98.060204 7900.0 98.068497 5000.0 98.096603 47000.0 98.104103 45000.0 99.080498 54000.0 100.0756 200000.0 105.069901 180000.0 106.073898 23000.0 107.085297 270000.0 108.088699 9100.0 109.065399 48000.0 109.100998 710000.0 109.109596 5500.0 110.104401 83000.0 111.080803 120000.0 111.1175 97000.0 112.075699 30000.0 112.083603 6100.0 112.111702 7200.0 112.119598 5200.0 113.096802 36000.0 114.091202 200000.0 115.095299 18000.0 119.085899 280000.0 119.094498 10000.0 120.089401 30000.0 121.101898 270000.0 122.104103 36000.0 123.0802 72000.0 123.116402 360000.0 124.120102 41000.0 125.096603 100000.0 125.132401 23000.0 126.091202 73000.0 127.111603 41000.0 128.106903 110000.0 130.331696 5600.0 133.101898 350000.0 133.112 7800.0 134.105194 48000.0 135.117004 240000.0 136.120697 32000.0 137.095993 100000.0 137.132706 160000.0 138.135803 18000.0 139.111206 70000.0 140.105804 44000.0 141.128006 31000.0 142.122604 66000.0 143.125793 5600.0 147.116699 280000.0 148.120102 41000.0 149.132904 220000.0 150.136902 34000.0 151.111404 86000.0 151.1483 120000.0 152.150894 18000.0 153.127304 53000.0 153.8237 5200.0 154.122192 39000.0 155.144104 12000.0 156.138199 47000.0 161.131897 250000.0 162.135605 30000.0 163.134995 7000.0 163.149002 170000.0 164.151703 31000.0 165.127899 58000.0 165.163803 120000.0 166.166901 19000.0 167.142807 40000.0 168.138794 21000.0 170.154297 38000.0 171.156799 5500.0 175.148499 180000.0 176.150696 30000.0 177.164795 39000.0 179.144394 12000.0 179.178802 130000.0 180.183701 25000.0 181.157593 35000.0 182.189407 10000.0 184.169601 40000.0 189.164505 89000.0 190.167694 20000.0 191.179199 6900.0 193.1577 24000.0 195.174805 8400.0 196.169098 9000.0 196.205597 22000.0 198.185593 44000.0 203.179901 41000.0 204.183502 6100.0 205.194595 26000.0 207.174393 11000.0 210.185303 5800.0 217.194702 19000.0 219.209503 59000.0 220.213303 6400.0 221.2276 64000.0 224.200195 7300.0 227.793198 5700.0 238.252701 11000.0 245.225296 640000.0 246.229904 180000.0 262.254486 26000.0 263.236206 620000.0 264.239594 190000.0 280.265015 440000.0 280.296112 9800.0 281.265106 130000.0 281.295807 20000.0 END IONS BEGIN IONS PEPMASS=197.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489528 SCANS=3944 79.054497 67000.0 81.070396 72000.0 83.0495 12000.0 91.0541 200000.0 92.057999 23000.0 93.069901 470000.0 94.073402 48000.0 95.0495 170000.0 95.085602 66000.0 97.065002 25000.0 97.6912 5800.0 99.044098 7800.0 99.080498 11000.0 105.069901 310000.0 106.073097 30000.0 107.049698 13000.0 107.085403 1600000.0 108.088898 180000.0 109.064301 110000.0 109.101097 170000.0 110.068497 15000.0 110.104698 23000.0 111.044296 10000.0 111.079803 29000.0 113.060402 23000.0 113.079697 8700.0 117.069504 14000.0 119.049103 35000.0 119.086098 210000.0 120.088402 22000.0 121.065399 180000.0 121.1008 33000.0 121.393402 5700.0 122.068497 11000.0 123.0439 88000.0 123.0802 72000.0 123.116402 82000.0 124.075897 120000.0 124.120499 8900.0 125.059601 7700.0 126.367203 6900.0 131.084702 29000.0 133.100601 1500000.0 134.103897 190000.0 135.081406 47000.0 135.117203 2500000.0 135.8293 6600.0 136.121002 340000.0 136.131607 6800.0 137.059906 110000.0 137.096405 220000.0 138.091507 52000.0 138.099197 16000.0 139.075607 24000.0 141.055206 8500.0 143.085495 32000.0 146.073196 9100.0 147.080002 68000.0 148.084793 6400.0 151.076294 42000.0 151.111496 310000.0 152.115601 35000.0 153.091904 10000.0 156.102097 7900.0 161.097198 1200000.0 162.098602 180000.0 165.055405 31000.0 165.090805 48000.0 179.106094 4600000.0 180.065598 60000.0 180.110703 690000.0 180.135895 17000.0 183.112305 9500.0 197.116394 4300000.0 198.121597 650000.0 198.183899 9300.0 END IONS BEGIN IONS PEPMASS=381.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based on: CCMSLIB00004680136] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489529 SCANS=1485 75.044197 2700.0 78.967201 1500.0 79.054497 11000.0 81.033699 3800.0 81.070396 17000.0 82.065399 2500.0 83.0494 26000.0 83.086098 7000.0 83.195396 1500.0 84.044701 3400.0 84.052696 1500.0 84.0812 6600.0 85.028198 9500.0 85.064697 12000.0 86.059998 1800.0 86.096397 9200.0 87.043999 14000.0 89.060097 2900.0 91.054001 15000.0 93.069901 25000.0 94.064903 2200.0 95.049599 29000.0 95.0858 22000.0 96.044403 3200.0 96.081001 3100.0 97.028702 8500.0 97.065002 22000.0 98.060402 6800.0 98.096298 3100.0 99.044098 22000.0 99.080498 2600.0 100.039703 1800.0 100.075798 6100.0 101.023598 1800.0 101.060097 12000.0 102.055298 1700.0 103.039299 1500.0 105.07 30000.0 107.048698 10000.0 107.085602 34000.0 108.081398 2200.0 109.028801 6700.0 109.064499 38000.0 109.101196 12000.0 110.0597 8700.0 110.070702 3700.0 111.044197 24000.0 111.080902 14000.0 112.038803 1900.0 112.075897 7500.0 113.023804 6500.0 113.059303 18000.0 114.054398 3300.0 115.039299 6000.0 115.054497 2700.0 115.0756 2900.0 116.070297 3100.0 117.055099 2200.0 117.069504 11000.0 119.049103 6800.0 119.086197 28000.0 120.080902 9400.0 120.088303 1900.0 121.028801 2500.0 121.0653 28000.0 121.1008 20000.0 122.059601 6300.0 123.0438 12000.0 123.080299 31000.0 123.116501 2200.0 124.075996 18000.0 124.083702 2000.0 125.0597 25000.0 125.096397 11000.0 126.055099 9400.0 126.0914 3700.0 127.039497 9300.0 127.074799 9300.0 128.0616 3200.0 128.071198 4100.0 129.054306 9900.0 129.069595 8800.0 129.091797 1700.0 130.065704 1900.0 130.086807 3300.0 131.070404 2500.0 131.086197 23000.0 133.065796 14000.0 133.100601 28000.0 134.105499 2800.0 135.044296 9200.0 135.080002 35000.0 135.117203 9200.0 136.075607 13000.0 137.059998 25000.0 137.096603 19000.0 138.054504 7800.0 138.0914 11000.0 139.038803 14000.0 139.058502 2200.0 139.075699 16000.0 139.111404 1700.0 140.070297 6400.0 141.055695 14000.0 141.069397 3700.0 141.090103 2500.0 142.0858 2400.0 143.033493 3300.0 143.070801 3800.0 143.085403 25000.0 145.065308 16000.0 145.101807 34000.0 146.104996 2400.0 147.044205 3100.0 147.079697 33000.0 147.117294 15000.0 148.076202 4100.0 148.086502 2100.0 149.060501 15000.0 149.096893 21000.0 150.054596 2900.0 150.091293 3800.0 151.039307 7000.0 151.074707 22000.0 151.111496 6000.0 152.071106 6800.0 152.106705 2500.0 153.055099 14000.0 153.066696 1700.0 153.090698 15000.0 154.0867 4000.0 154.123001 7900.0 155.034393 2200.0 155.071106 13000.0 155.085693 17000.0 155.118698 8600.0 156.064896 2600.0 157.049805 2500.0 157.064804 6400.0 157.102203 42000.0 158.106201 6200.0 159.043701 2500.0 159.066605 2500.0 159.080093 31000.0 159.118103 29000.0 160.122192 1900.0 161.061295 12000.0 161.095398 33000.0 161.132095 6000.0 162.090897 2500.0 163.038498 3200.0 163.062195 2900.0 163.075897 32000.0 163.099701 1600.0 163.111404 18000.0 164.069305 13000.0 164.108093 1900.0 165.055405 13000.0 165.067505 3200.0 165.091293 24000.0 166.0495 2200.0 166.085999 6300.0 167.034103 2500.0 167.070999 19000.0 167.085297 6600.0 167.107803 2400.0 168.064697 9100.0 169.048599 6100.0 169.065308 6600.0 169.086197 6100.0 169.1008 26000.0 170.0811 2900.0 170.1064 6500.0 171.080307 18000.0 171.116806 39000.0 172.121201 3200.0 172.134094 37000.0 173.058899 10000.0 173.080597 2800.0 173.095703 44000.0 173.132507 18000.0 174.076202 3200.0 174.0914 4100.0 175.076401 29000.0 175.111099 29000.0 176.069107 2800.0 176.104507 2400.0 177.054901 9700.0 177.0905 25000.0 177.126404 9900.0 178.087296 13000.0 179.033401 2900.0 179.070099 16000.0 179.085602 3700.0 179.106094 15000.0 180.064804 4000.0 180.101501 3500.0 181.049805 3300.0 181.086807 15000.0 181.102997 12000.0 182.082001 12000.0 182.105804 2100.0 183.065308 2900.0 183.081696 11000.0 183.100494 4700.0 183.116806 28000.0 184.119995 4000.0 185.045303 2000.0 185.059601 3500.0 185.0811 3200.0 185.095703 26000.0 185.131195 31000.0 186.100403 2500.0 186.136505 4000.0 187.0746 26000.0 187.110992 37000.0 187.147507 12000.0 188.093307 2300.0 189.053604 7800.0 189.090393 32000.0 189.127594 15000.0 190.085999 3800.0 190.123306 2400.0 191.069199 15000.0 191.106705 26000.0 192.100494 2300.0 193.051102 2700.0 193.086807 10000.0 193.102097 8600.0 193.122406 7200.0 193.140198 1900.0 195.063995 6000.0 195.082108 3500.0 195.100204 7300.0 195.118301 20000.0 196.122604 2400.0 197.061203 2300.0 197.082199 3300.0 197.0961 27000.0 197.132599 30000.0 198.099197 4100.0 198.1362 2800.0 199.075897 13000.0 199.110901 34000.0 199.147705 15000.0 200.111099 2600.0 200.151398 2300.0 201.054199 2600.0 201.0923 31000.0 201.127197 29000.0 201.1651 2500.0 202.088394 2600.0 202.126602 3200.0 203.070099 16000.0 203.106003 39000.0 203.144608 6700.0 204.109207 3200.0 204.139603 2600.0 205.050095 3600.0 205.085907 26000.0 205.121796 18000.0 206.081696 3300.0 207.064499 3700.0 207.098907 13000.0 207.118301 6500.0 207.138 3300.0 208.097107 3000.0 209.080093 7400.0 209.097305 9700.0 209.114502 2500.0 209.132202 15000.0 210.133606 3000.0 211.075806 8300.0 211.093307 2600.0 211.110992 34000.0 211.148193 18000.0 212.115204 3400.0 212.153305 2400.0 213.091995 28000.0 213.126801 29000.0 213.162201 3300.0 214.092194 2500.0 214.130798 6600.0 215.069397 13000.0 215.088196 2200.0 215.106094 49000.0 215.141495 16000.0 216.109207 4000.0 216.139297 2300.0 217.049393 2500.0 217.086197 29000.0 217.122299 30000.0 218.084396 2300.0 218.117996 3500.0 219.065201 7400.0 219.101196 21000.0 219.137604 12000.0 220.105301 2700.0 220.130096 1700.0 221.0811 9300.0 221.1185 8700.0 222.113693 2600.0 223.077606 2300.0 223.093399 3600.0 223.115295 15000.0 223.150299 3800.0 225.093201 16000.0 225.126907 29000.0 225.162094 2900.0 226.094406 1900.0 226.129898 6300.0 227.107193 33000.0 227.142395 31000.0 227.178497 2000.0 228.106995 3700.0 228.142899 2900.0 229.087997 25000.0 229.123398 60000.0 229.1586 12000.0 230.087006 3900.0 230.123398 11000.0 230.156494 1700.0 231.066696 3200.0 231.099594 25000.0 231.135605 26000.0 232.102997 1800.0 232.133194 7400.0 233.082108 11000.0 233.115204 21000.0 233.153 4100.0 234.084396 2300.0 234.115005 10000.0 235.096603 8500.0 235.134201 3900.0 236.098206 2600.0 236.132599 2400.0 237.092407 2900.0 237.128998 15000.0 238.131104 2900.0 239.071503 2300.0 239.107193 27000.0 239.142395 17000.0 240.109299 3500.0 241.086502 12000.0 241.122604 33000.0 241.157303 6500.0 242.122803 7500.0 243.065399 8600.0 243.100098 40000.0 243.137695 40000.0 244.100296 8900.0 244.140106 10000.0 245.079895 10000.0 245.115601 29000.0 245.152802 19000.0 246.076508 2200.0 246.116806 8000.0 246.149704 3800.0 247.095596 16000.0 247.132294 20000.0 247.171204 2900.0 248.095306 3100.0 248.132401 8500.0 249.076797 3300.0 249.113998 8100.0 250.142807 3300.0 253.122803 33000.0 253.160706 7400.0 254.126297 6900.0 255.101807 21000.0 255.136002 43000.0 255.163101 2400.0 255.174698 2100.0 256.105194 2000.0 256.140198 7300.0 257.079987 11000.0 257.118896 57000.0 257.154114 26000.0 258.083588 2600.0 258.118988 16000.0 258.146515 4500.0 259.096497 23000.0 259.132904 30000.0 259.168488 3200.0 260.093109 2400.0 260.128906 11000.0 260.168701 2100.0 261.074585 11000.0 261.109314 26000.0 261.144409 11000.0 262.109985 11000.0 262.14621 3900.0 263.090912 3500.0 263.127289 7300.0 264.122009 2400.0 265.122314 8000.0 265.15921 2200.0 267.102905 7000.0 267.138214 12000.0 268.103607 2500.0 269.080688 6200.0 269.118286 16000.0 269.151886 3600.0 271.097412 15000.0 271.131195 59000.0 271.169312 13000.0 272.095093 8900.0 272.133392 20000.0 272.167389 6800.0 273.081207 3200.0 273.111115 32000.0 273.149689 34000.0 273.192505 2100.0 274.115692 2300.0 274.145813 9100.0 275.091187 13000.0 275.125793 38000.0 275.164795 11000.0 276.089203 3600.0 276.128387 15000.0 276.158813 2400.0 277.110199 4000.0 277.145203 7700.0 278.136993 2200.0 279.089813 2000.0 279.120697 2700.0 280.118591 2200.0 281.120087 15000.0 281.152191 12000.0 282.121613 6400.0 282.157501 4100.0 283.099396 12000.0 283.131104 40000.0 283.167206 11000.0 284.136902 2100.0 285.075104 8700.0 285.111603 33000.0 285.148193 28000.0 286.109711 14000.0 286.146515 7100.0 287.094604 13000.0 287.126892 22000.0 287.163788 3600.0 288.126312 8600.0 289.075012 3700.0 289.107697 17000.0 289.144989 37000.0 290.103394 4100.0 290.1409 11000.0 290.173706 3200.0 291.090088 2100.0 291.123108 13000.0 291.160797 10000.0 292.119812 3400.0 292.157715 3500.0 293.135895 3800.0 295.131104 3300.0 299.089996 8000.0 299.129211 49000.0 299.163605 20000.0 299.2323 11000.0 300.093414 3200.0 300.127899 22000.0 300.162415 15000.0 301.106812 25000.0 301.14151 72000.0 301.176208 8600.0 302.140289 10000.0 302.175201 3400.0 303.084015 7600.0 303.124115 37000.0 303.159088 19000.0 304.087494 3600.0 304.122711 26000.0 304.157898 8800.0 305.101013 10000.0 305.141388 19000.0 306.099304 2300.0 306.134888 4000.0 307.082001 3100.0 307.117798 8400.0 307.153503 8500.0 308.115692 2600.0 308.151611 3300.0 309.113312 6900.0 309.144287 8400.0 311.097198 2600.0 311.128387 16000.0 311.164886 5900.0 313.110687 8900.0 314.138092 6900.0 315.122711 8200.0 317.101013 13000.0 317.138397 79000.0 317.175903 18000.0 318.104889 4300.0 318.137207 31000.0 318.174896 27000.0 319.118988 34000.0 319.156891 55000.0 320.154388 7300.0 321.025513 9700.0 321.096497 7300.0 321.134705 30000.0 321.167389 4600.0 322.130402 17000.0 322.163391 7800.0 322.201813 2800.0 323.114288 2300.0 327.084106 3000.0 327.123413 25000.0 327.157013 22000.0 328.124603 8700.0 328.158386 8800.0 329.102112 13000.0 329.136108 51000.0 329.175812 11000.0 331.118286 14000.0 331.161713 2500.0 332.078186 3500.0 332.112701 11000.0 332.152893 8000.0 333.096588 4100.0 333.136902 9300.0 335.112396 18000.0 335.147308 47000.0 335.187988 4200.0 336.109589 3500.0 336.144714 29000.0 336.185608 12000.0 337.128906 8000.0 337.170013 11000.0 345.094513 7300.0 345.131012 57000.0 345.173615 27000.0 346.093903 4200.0 346.130615 34000.0 346.167206 25000.0 347.109894 44000.0 347.146698 94000.0 347.183594 9800.0 349.093597 25000.0 349.136902 33000.0 349.180206 7000.0 350.120087 18000.0 350.160095 9300.0 350.197388 4700.0 363.034302 3000.0 363.106506 15000.0 363.145905 81000.0 363.191986 20000.0 364.053406 1900.0 364.139099 55000.0 364.178589 38000.0 365.123199 38000.0 365.162903 85000.0 365.196014 2500.0 381.115601 48000.0 381.157898 88000.0 381.193207 37000.0 381.242615 18000.0 382.140991 29000.0 382.190887 77000.0 382.226013 18000.0 382.261414 25000.0 END IONS BEGIN IONS PEPMASS=197.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489530 SCANS=1098 79.054497 67000.0 81.070396 72000.0 83.0495 12000.0 91.0541 200000.0 92.057999 23000.0 93.069901 470000.0 94.073402 48000.0 95.0495 170000.0 95.085602 66000.0 97.065002 25000.0 97.6912 5800.0 99.044098 7800.0 99.080498 11000.0 105.069901 310000.0 106.073097 30000.0 107.049698 13000.0 107.085403 1600000.0 108.088898 180000.0 109.064301 110000.0 109.101097 170000.0 110.068497 15000.0 110.104698 23000.0 111.044296 10000.0 111.079803 29000.0 113.060402 23000.0 113.079697 8700.0 117.069504 14000.0 119.049103 35000.0 119.086098 210000.0 120.088402 22000.0 121.065399 180000.0 121.1008 33000.0 121.393402 5700.0 122.068497 11000.0 123.0439 88000.0 123.0802 72000.0 123.116402 82000.0 124.075897 120000.0 124.120499 8900.0 125.059601 7700.0 126.367203 6900.0 131.084702 29000.0 133.100601 1500000.0 134.103897 190000.0 135.081406 47000.0 135.117203 2500000.0 135.8293 6600.0 136.121002 340000.0 136.131607 6800.0 137.059906 110000.0 137.096405 220000.0 138.091507 52000.0 138.099197 16000.0 139.075607 24000.0 141.055206 8500.0 143.085495 32000.0 146.073196 9100.0 147.080002 68000.0 148.084793 6400.0 151.076294 42000.0 151.111496 310000.0 152.115601 35000.0 153.091904 10000.0 156.102097 7900.0 161.097198 1200000.0 162.098602 180000.0 165.055405 31000.0 165.090805 48000.0 179.106094 4600000.0 180.065598 60000.0 180.110703 690000.0 180.135895 17000.0 183.112305 9500.0 197.116394 4300000.0 198.121597 650000.0 198.183899 9300.0 END IONS BEGIN IONS PEPMASS=363.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based on: CCMSLIB00004680136] [2M-H2O+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489531 SCANS=2440 79.053802 1700.0 79.454597 1300.0 80.419296 1100.0 81.070297 6000.0 83.0494 7000.0 85.0653 2100.0 89.059998 1500.0 91.0541 3000.0 91.925598 1600.0 93.069801 3000.0 95.0495 6500.0 95.085503 5300.0 96.080902 1200.0 97.064903 2700.0 103.536003 1200.0 105.069801 8200.0 107.085297 6300.0 109.0644 8500.0 109.100998 1800.0 110.060699 2200.0 111.080803 1400.0 113.060204 1900.0 119.085999 7900.0 120.080704 1200.0 120.0895 1500.0 121.0653 6900.0 121.1007 3000.0 123.0439 1400.0 123.080101 4800.0 124.075699 1700.0 125.059502 5300.0 127.074699 1200.0 128.069702 1400.0 131.085907 6100.0 133.064102 5900.0 133.100494 7200.0 135.044098 1400.0 135.079895 6100.0 135.117096 1900.0 136.075699 1400.0 137.059692 2500.0 137.096207 2600.0 139.0755 2200.0 141.053406 1800.0 141.069305 1800.0 142.077606 1700.0 143.085297 7100.0 145.065094 1600.0 145.101593 6500.0 147.044098 1300.0 147.079605 6400.0 147.116806 3000.0 149.022507 5500.0 149.060394 2500.0 149.095001 1700.0 151.0392 1700.0 151.074402 4800.0 157.102005 10000.0 159.081604 5600.0 159.115906 2000.0 161.060196 2900.0 161.097 6200.0 163.075897 5700.0 163.111404 4700.0 165.0914 1900.0 167.070801 1500.0 167.085205 1900.0 167.107697 1500.0 169.088104 1500.0 169.100601 8200.0 171.080505 1600.0 171.116806 9100.0 173.094803 9200.0 173.132202 2700.0 175.075897 7200.0 175.111099 6100.0 177.0905 5600.0 179.105896 1900.0 181.086594 2100.0 181.100494 1700.0 183.079193 2200.0 183.116898 9300.0 185.059494 1300.0 185.095306 3000.0 185.133499 6300.0 187.076904 2000.0 187.110901 2700.0 189.0905 4900.0 191.106705 5800.0 193.084 2000.0 195.115494 5100.0 197.0952 2600.0 197.131897 6200.0 199.075806 2100.0 199.110794 8600.0 199.147797 2500.0 201.091904 8300.0 201.126999 3000.0 203.067307 1800.0 203.105698 6600.0 203.144394 1800.0 205.086105 1900.0 205.122299 2700.0 209.094299 1400.0 209.1315 6300.0 211.078506 1600.0 211.113403 7800.0 211.1483 5000.0 213.091202 2800.0 213.126602 8000.0 213.164902 1400.0 214.1306 1300.0 215.106003 8100.0 215.141907 1800.0 217.085602 1800.0 217.121994 4900.0 219.101898 1900.0 219.138794 1800.0 223.112198 2600.0 225.0914 2500.0 225.126694 8400.0 227.106903 1400.0 227.142593 4600.0 229.087006 3100.0 229.123398 10000.0 230.126495 1600.0 231.103104 3000.0 231.136505 4900.0 233.119003 2100.0 237.126801 2200.0 239.074799 1600.0 239.1064 8300.0 239.141403 8000.0 241.121506 6100.0 243.101105 2500.0 243.138199 9900.0 245.116104 2200.0 245.152496 2300.0 253.084 1700.0 253.122192 8000.0 253.1604 1900.0 255.100998 2000.0 255.139603 7800.0 257.114807 2800.0 257.154907 11000.0 259.096985 1400.0 259.132599 4800.0 259.168213 1500.0 261.110413 1600.0 267.135803 2000.0 269.113892 1300.0 271.131012 9000.0 271.169098 5300.0 272.133087 2900.0 273.115112 1400.0 273.149414 5100.0 273.179413 1600.0 274.145599 1500.0 275.125488 2000.0 275.16449 2200.0 281.117096 6400.0 281.155212 9600.0 283.130798 5700.0 285.115906 3500.0 285.147888 10000.0 287.131287 6500.0 289.144714 5000.0 299.128998 13000.0 299.1633 15000.0 300.127594 7200.0 300.162201 6800.0 301.141205 8700.0 301.175903 2300.0 302.140015 2200.0 302.174896 1900.0 303.12381 5900.0 304.152588 2500.0 305.136108 2100.0 309.149109 1800.0 311.122986 1500.0 314.069092 2100.0 317.138092 17000.0 317.175598 7000.0 318.136902 7000.0 318.174591 6600.0 319.156586 5100.0 323.147095 1800.0 327.122986 8200.0 327.156708 11000.0 327.196014 2000.0 328.129913 3100.0 328.158112 7400.0 329.135803 6500.0 329.169708 1900.0 332.112396 1600.0 345.094086 2700.0 345.129608 16000.0 345.172699 16000.0 346.126404 9500.0 346.169312 15000.0 346.203491 2500.0 347.109589 2400.0 347.152496 13000.0 347.183197 1900.0 363.10611 12000.0 363.139008 87000.0 363.184906 62000.0 363.230896 12000.0 364.099213 2900.0 364.138702 34000.0 364.178314 41000.0 364.211212 9900.0 364.250793 20000.0 364.283813 4500.0 END IONS BEGIN IONS PEPMASS=381.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based on: CCMSLIB00004680136] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489532 SCANS=1796 75.044197 1600.0 79.054497 5900.0 81.033699 2000.0 81.069702 6400.0 82.139503 1200.0 83.0494 13000.0 84.044701 2100.0 85.028099 2000.0 85.064598 2400.0 86.096397 1300.0 87.044502 2400.0 89.059303 1600.0 91.0541 7600.0 93.069901 9100.0 95.049599 11000.0 95.085602 7200.0 96.135498 1600.0 97.028702 5300.0 97.064903 7900.0 98.059402 1900.0 98.097198 1400.0 99.043999 7400.0 100.075798 1900.0 100.1119 1400.0 101.059196 2600.0 105.069901 8900.0 107.048599 3100.0 107.085503 10000.0 109.064499 16000.0 109.101097 5200.0 111.044403 11000.0 111.080902 2400.0 113.059196 3200.0 115.039299 2500.0 117.069397 2400.0 119.049103 1600.0 119.085701 9700.0 121.065399 8400.0 121.1008 5300.0 122.095398 1600.0 123.043999 5900.0 123.0802 8300.0 124.075798 5100.0 125.059601 8500.0 127.039497 1600.0 127.074799 6200.0 129.054199 1800.0 129.069504 2900.0 131.085999 7200.0 133.065598 6000.0 133.100403 11000.0 134.211502 1400.0 135.044205 2400.0 135.079605 11000.0 135.117203 2400.0 135.787201 1400.0 136.075806 2100.0 137.059799 6600.0 137.096298 5600.0 139.038193 5100.0 139.075607 3000.0 141.055099 3300.0 143.070801 2200.0 143.085403 6100.0 145.065201 7100.0 145.101593 15000.0 147.081406 7500.0 147.116898 7600.0 149.060501 4900.0 149.096802 7300.0 151.039307 1500.0 151.075806 9700.0 153.054092 6600.0 153.091797 5600.0 155.070999 2800.0 155.085693 2000.0 157.049805 1400.0 157.064697 1600.0 157.101501 11000.0 158.104202 1600.0 159.079498 9300.0 159.116196 10000.0 161.060303 5900.0 161.0952 7900.0 161.132095 1900.0 163.076401 11000.0 163.111603 4900.0 164.070099 2400.0 165.055405 2800.0 165.091599 7400.0 166.087997 1600.0 167.070908 6900.0 167.105804 1700.0 169.086105 2900.0 169.100693 6100.0 171.080704 7000.0 171.116302 16000.0 172.121201 1400.0 173.061096 2000.0 173.082703 1600.0 173.095398 12000.0 173.132401 6200.0 174.076202 2000.0 175.076004 7000.0 175.111694 9800.0 177.054794 2200.0 177.0905 13000.0 177.126404 1900.0 179.069702 3400.0 179.106003 3100.0 181.0867 2800.0 181.100601 5000.0 183.081696 2100.0 183.102798 2000.0 183.116898 8700.0 185.095703 9800.0 185.133606 7100.0 187.0746 6900.0 187.096405 1300.0 187.111099 14000.0 187.1474 2000.0 189.053604 2200.0 189.091003 13000.0 189.127594 5400.0 190.123306 2600.0 191.069199 7900.0 191.106796 8600.0 193.048599 1600.0 193.0867 5700.0 193.102005 2500.0 195.063904 1600.0 195.115997 9400.0 196.096497 2200.0 197.079605 1600.0 197.095306 7200.0 197.1315 10000.0 199.076004 3300.0 199.111099 9200.0 199.147903 3200.0 201.092194 11000.0 201.1082 1600.0 201.127197 7500.0 203.070206 7800.0 203.106201 15000.0 203.144501 1900.0 205.086304 6200.0 205.122498 5000.0 207.064499 2300.0 207.101196 2700.0 207.118195 1900.0 207.135193 1600.0 209.097305 3200.0 209.114502 1900.0 209.134598 2200.0 211.075806 2200.0 211.111099 14000.0 211.148499 7000.0 213.052994 1700.0 213.091293 7700.0 213.126999 11000.0 213.162201 1700.0 215.070099 7200.0 215.105804 13000.0 215.142105 6200.0 217.0858 9100.0 217.121994 15000.0 219.102097 5200.0 219.139008 2000.0 221.0811 2000.0 221.115402 2800.0 221.134094 2500.0 223.112305 7000.0 225.091599 5600.0 225.127701 9400.0 226.094299 1500.0 226.132996 1500.0 227.0681 2300.0 227.106506 10000.0 227.142807 7800.0 229.087097 6900.0 229.122604 21000.0 229.1595 2500.0 230.120102 2200.0 231.100006 10000.0 231.137695 9700.0 233.082001 3000.0 233.119202 7600.0 236.098206 1700.0 237.126999 5100.0 239.106598 9300.0 239.141602 5600.0 240.109207 2800.0 241.086197 2200.0 241.121094 14000.0 241.157196 2000.0 242.126404 1500.0 243.100403 12000.0 243.136597 15000.0 244.139999 1900.0 245.079895 5500.0 245.116302 7900.0 245.152695 6300.0 247.097504 8100.0 247.1306 5600.0 249.110306 2000.0 253.084198 2200.0 253.122406 7500.0 253.160599 2000.0 255.101196 6000.0 255.135605 12000.0 257.079803 1900.0 257.095398 1400.0 257.118805 17000.0 257.1539 13000.0 258.118896 5400.0 259.097198 5800.0 259.132904 13000.0 260.128815 1500.0 261.074585 2800.0 261.110596 7300.0 261.150604 2700.0 262.109985 2600.0 262.14621 1400.0 265.122314 1600.0 267.102905 1900.0 267.135986 2100.0 269.118286 8500.0 269.151794 2300.0 271.09729 6400.0 271.131195 14000.0 271.165009 2700.0 272.099304 2300.0 272.133301 5800.0 272.171692 1500.0 273.111115 9200.0 273.149597 14000.0 273.175293 1500.0 275.095398 2400.0 275.125702 14000.0 275.1604 4500.0 276.128296 5600.0 276.158813 1900.0 277.105804 2200.0 277.145203 2300.0 281.11731 5200.0 281.153107 1800.0 283.099396 1900.0 283.131012 15000.0 283.162598 2700.0 285.111603 15000.0 285.148102 6000.0 286.114288 3200.0 286.146393 1900.0 287.094513 2600.0 287.126801 7600.0 287.163788 1700.0 289.107605 6700.0 289.144897 14000.0 289.172913 2100.0 290.108002 1800.0 290.140808 6100.0 291.122986 6400.0 291.160706 1900.0 299.129211 15000.0 299.163513 7200.0 300.132812 4000.0 300.162415 2300.0 301.106812 7400.0 301.141388 24000.0 301.176086 3000.0 302.140289 1800.0 303.123993 13000.0 303.159088 6600.0 304.117615 8700.0 304.152802 3200.0 305.105988 2900.0 305.136292 8400.0 308.151611 1800.0 311.128387 5200.0 313.105408 5100.0 315.085388 1900.0 315.122589 5100.0 317.106201 3500.0 317.138397 26000.0 317.175903 7600.0 318.099487 2100.0 318.137085 12000.0 318.174805 4700.0 319.118988 11000.0 319.151398 20000.0 320.154297 2600.0 321.096405 1900.0 321.133789 9700.0 322.130402 3000.0 322.1633 3000.0 327.123291 9200.0 327.157013 7400.0 328.124512 2600.0 329.10199 6500.0 329.135986 16000.0 329.17569 4200.0 331.115906 8000.0 331.155914 2200.0 332.11261 2500.0 332.147003 2000.0 333.13681 1600.0 335.112305 6100.0 335.147186 16000.0 335.182098 2400.0 336.144592 7000.0 336.185486 3200.0 337.128815 5000.0 345.100494 2000.0 345.13089 17000.0 345.167389 5300.0 346.136597 8400.0 346.167114 6700.0 347.109894 14000.0 347.146698 30000.0 347.183502 4100.0 349.087311 1900.0 349.129608 11000.0 350.08551 2000.0 350.122803 8400.0 350.160095 6800.0 363.106415 4100.0 363.144104 23000.0 363.189514 9900.0 364.141388 16000.0 364.1828 12000.0 364.218109 2100.0 365.123108 12000.0 365.162811 31000.0 365.202515 3100.0 381.115509 31000.0 381.150787 83000.0 381.193115 35000.0 382.150696 32000.0 382.196594 23000.0 382.225891 5300.0 382.261292 3300.0 END IONS BEGIN IONS PEPMASS=294.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triethyl citrate from NIST14 [IIN-based on: CCMSLIB00003135717] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489533 SCANS=5030 79.054497 11000.0 80.062103 2500.0 81.033699 2500.0 81.070396 14000.0 83.0494 12000.0 83.085297 5300.0 84.021301 2700.0 85.0289 4100.0 85.0653 3500.0 87.0075 45000.0 87.044502 3900.0 87.080704 5600.0 88.021698 3200.0 91.0541 5300.0 93.069901 24000.0 95.049599 11000.0 95.085602 14000.0 97.064903 9900.0 97.101196 2500.0 99.043999 4200.0 101.060204 4000.0 105.017799 290000.0 105.026001 5600.0 105.069603 22000.0 106.021301 11000.0 107.085602 40000.0 109.057899 2800.0 109.064301 22000.0 109.101097 11000.0 111.0075 44000.0 111.044296 4100.0 111.080902 21000.0 113.060303 5300.0 115.039299 150000.0 115.047501 3000.0 115.0756 4100.0 116.042999 5700.0 117.069504 5000.0 119.086098 19000.0 121.064102 11000.0 121.100899 38000.0 122.109398 15000.0 123.043999 4400.0 123.0802 13000.0 125.059601 10000.0 125.096703 15000.0 126.0914 14000.0 127.074799 4700.0 129.018097 480000.0 129.069504 2900.0 130.022003 36000.0 130.271301 3000.0 131.085999 15000.0 133.049606 750000.0 133.100601 19000.0 134.052399 49000.0 135.044296 3300.0 135.053207 3200.0 135.080002 9800.0 135.117203 5000.0 137.059799 3700.0 137.096298 6500.0 139.002502 160000.0 139.0336 2800.0 139.1129 2800.0 140.005905 5900.0 141.055099 3300.0 143.085403 11000.0 145.065308 3100.0 145.102005 22000.0 147.079697 12000.0 147.116699 18000.0 149.060501 3300.0 149.097305 28000.0 149.133102 3800.0 151.076294 9300.0 151.111496 4400.0 153.091797 3400.0 157.049805 8200000.0 158.053299 800000.0 159.079803 3900.0 159.115997 17000.0 161.060303 6100.0 161.097198 15000.0 161.132095 15000.0 163.076004 6300.0 163.111603 11000.0 165.091599 13000.0 167.033707 29000.0 167.070999 11000.0 167.105804 5100.0 168.950699 4400.0 169.104904 13000.0 171.116806 12000.0 173.095596 14000.0 173.132401 6300.0 175.060699 4000.0 175.076004 15000.0 175.111206 17000.0 176.118393 28000.0 177.052597 3200.0 177.090607 12000.0 177.126404 5100.0 179.106003 4100.0 185.045303 100000.0 185.095398 6200.0 185.131302 5500.0 186.047394 13000.0 187.110992 5100.0 187.1474 4500.0 189.090607 13000.0 189.128799 18000.0 189.162201 5200.0 191.106796 4500.0 193.0867 6000.0 193.122406 3300.0 199.113297 9200.0 199.145203 3800.0 203.092194 1400000.0 204.095398 200000.0 205.122498 3400.0 207.138 6100.0 210.637207 3700.0 213.055893 4400.0 213.076401 93000.0 213.094299 5600.0 213.126694 5300.0 214.077103 17000.0 217.0858 6100.0 217.122803 28000.0 217.1586 3000.0 219.102097 4900.0 221.115402 12000.0 231.083298 4800.0 231.103302 3500.0 231.136795 30000.0 234.115005 3300.0 235.096603 3600.0 235.133102 20000.0 235.168396 3300.0 237.109604 3600.0 241.121704 3200.0 245.116302 10000.0 247.119598 5100.0 249.013306 12000.0 249.110306 4500.0 249.147507 26000.0 259.131989 23000.0 259.168488 3200.0 262.109985 3500.0 262.2146 5300.0 263.09079 5100.0 263.127197 3500.0 276.128296 4200.0 276.167511 6000.0 276.197998 2800.0 277.122986 60000.0 277.180206 8500.0 278.132507 11000.0 294.138092 4600.0 294.197205 120000.0 294.243286 8200.0 294.272095 3600.0 295.068512 4200.0 295.111786 12000.0 295.15509 35000.0 295.198395 30000.0 295.236908 8500.0 END IONS BEGIN IONS PEPMASS=299.109 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triethyl citrate from NIST14 [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489534 SCANS=4636 81.069801 9400.0 83.0495 11000.0 90.684502 6600.0 93.07 8600.0 93.9086 8100.0 95.085701 14000.0 97.065002 7600.0 101.806396 6200.0 107.085503 13000.0 109.101196 13000.0 111.081001 13000.0 113.059303 11000.0 119.0849 9600.0 121.064201 7000.0 123.080299 14000.0 133.100693 11000.0 135.117294 10000.0 147.079803 9100.0 155.283905 8100.0 157.102203 8400.0 161.097305 10000.0 179.030594 52000.0 181.086899 13000.0 211.058594 480000.0 212.059601 50000.0 219.139206 9600.0 223.134705 36000.0 225.072693 170000.0 226.0784 16000.0 249.114197 11000.0 264.12619 9900.0 265.143005 43000.0 271.080505 290000.0 271.101807 14000.0 272.082489 48000.0 282.220612 12000.0 283.153687 100000.0 290.666809 7800.0 299.109894 8200000.0 300.11319 1500000.0 300.1922 45000.0 300.23111 410000.0 300.286011 13000.0 END IONS BEGIN IONS PEPMASS=277.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triethyl citrate from NIST14 [IIN-based on: CCMSLIB00003135717] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489535 SCANS=4879 81.069702 12000.0 84.0205 10000.0 87.007599 260000.0 88.010696 12000.0 105.017799 2300000.0 106.0215 91000.0 106.072998 9400.0 107.085403 12000.0 109.0644 13000.0 111.007599 480000.0 112.010597 16000.0 115.0392 1700000.0 116.043098 93000.0 121.065399 10000.0 123.0802 10000.0 129.018097 3600000.0 130.021896 240000.0 133.049606 6000000.0 134.052307 380000.0 135.053101 12000.0 137.532806 10000.0 139.002502 1400000.0 140.006104 110000.0 145.1017 11000.0 149.096802 16000.0 152.106598 17000.0 157.014297 710000.0 157.049805 36000000.0 158.019104 61000.0 158.053299 3700000.0 159.115997 12000.0 161.097107 15000.0 167.034103 190000.0 168.037796 19000.0 171.116699 12000.0 185.045197 550000.0 185.061905 18000.0 186.047302 71000.0 187.076996 16000.0 195.115601 12000.0 203.092102 1200000.0 204.0952 180000.0 204.136795 11000.0 213.076096 230000.0 213.129593 13000.0 214.0802 18000.0 217.122101 21000.0 231.139893 37000.0 246.113007 11000.0 249.704193 10000.0 259.132812 17000.0 260.128815 14000.0 260.236206 11000.0 276.996399 20000.0 277.145111 16000.0 277.232513 68000.0 278.145599 10000.0 278.176392 16000.0 278.211609 31000.0 278.246704 390000.0 END IONS BEGIN IONS PEPMASS=277.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triethyl citrate from NIST14 [IIN-based on: CCMSLIB00003135717] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489536 SCANS=7768 81.069702 12000.0 84.0205 10000.0 87.007599 260000.0 88.010696 12000.0 105.017799 2300000.0 106.0215 91000.0 106.072998 9400.0 107.085403 12000.0 109.0644 13000.0 111.007599 480000.0 112.010597 16000.0 115.0392 1700000.0 116.043098 93000.0 121.065399 10000.0 123.0802 10000.0 129.018097 3600000.0 130.021896 240000.0 133.049606 6000000.0 134.052307 380000.0 135.053101 12000.0 137.532806 10000.0 139.002502 1400000.0 140.006104 110000.0 145.1017 11000.0 149.096802 16000.0 152.106598 17000.0 157.014297 710000.0 157.049805 36000000.0 158.019104 61000.0 158.053299 3700000.0 159.115997 12000.0 161.097107 15000.0 167.034103 190000.0 168.037796 19000.0 171.116699 12000.0 185.045197 550000.0 185.061905 18000.0 186.047302 71000.0 187.076996 16000.0 195.115601 12000.0 203.092102 1200000.0 204.0952 180000.0 204.136795 11000.0 213.076096 230000.0 213.129593 13000.0 214.0802 18000.0 217.122101 21000.0 231.139893 37000.0 246.113007 11000.0 249.704193 10000.0 259.132812 17000.0 260.128815 14000.0 260.236206 11000.0 276.996399 20000.0 277.145111 16000.0 277.232513 68000.0 278.145599 10000.0 278.176392 16000.0 278.211609 31000.0 278.246704 390000.0 END IONS BEGIN IONS PEPMASS=247.179 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1,3-Dicyclohexylurea from NIST14 [IIN-based on: CCMSLIB00003136080] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489537 SCANS=856 85.682602 2900.0 87.671097 2900.0 97.752502 3000.0 111.217598 3700.0 124.086304 180000.0 125.090103 16000.0 141.721695 3900.0 165.113693 3900.0 179.133301 3300.0 205.2173 3300.0 239.387405 3300.0 247.178497 2000000.0 248.180801 410000.0 265.187988 44000.0 266.190094 7500.0 END IONS BEGIN IONS PEPMASS=225.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1,3-Dicyclohexylurea from NIST14 [IIN-based on: CCMSLIB00003136080] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489538 SCANS=304 81.070396 1300.0 83.086098 31000.0 84.959702 23000.0 90.9767 6500.0 93.069901 1200.0 95.085602 1600.0 100.1119 220000.0 101.115097 16000.0 101.949699 6000.0 102.969803 2200.0 107.085403 1100.0 109.101097 1300.0 114.9562 2300.0 115.964699 1600.0 116.001503 1200.0 116.972198 2500.0 117.979202 7400.0 119.959801 1400.0 121.1008 1500.0 125.071503 1800.0 137.971405 1300.0 140.996307 1800.0 143.117905 41000.0 143.959595 1200.0 143.997299 14000.0 144.121902 1900.0 145.715393 1100.0 153.731705 1000.0 160.986603 2500.0 161.969803 13000.0 162.006805 34000.0 166.057495 1400.0 180.016693 2200.0 225.197296 490000.0 226.1008 1400.0 226.136307 1400.0 226.200699 99000.0 END IONS BEGIN IONS PEPMASS=449.385 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1,3-Dicyclohexylurea from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489539 SCANS=1369 83.0858 61000.0 83.090302 3200.0 84.088501 3000.0 100.1119 800000.0 101.109299 2500.0 101.115097 55000.0 105.942497 1700.0 121.1007 2300.0 143.117905 99000.0 144.121796 4000.0 147.818405 1800.0 182.089294 1800.0 225.197296 5400000.0 226.200897 890000.0 END IONS BEGIN IONS PEPMASS=288.204 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1,3-Dicyclohexylurea from NIST14 [IIN-based on: CCMSLIB00003136080] [M+ACN+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489540 SCANS=1270 78.1437 1300.0 90.976799 130000.0 90.981598 1300.0 94.6194 1200.0 95.085602 2000.0 97.593201 1200.0 99.043999 1500.0 107.085403 2000.0 109.707901 1300.0 114.063599 1100.0 119.084801 1500.0 121.1007 1400.0 124.086403 10000.0 133.100601 1500.0 145.1017 1800.0 151.076202 1600.0 165.113693 5200.0 166.098206 10000.0 171.116699 2200.0 197.132004 1800.0 220.934692 38000.0 237.908096 1800.0 243.173096 1900.0 246.182602 1400.0 247.178497 1500000.0 248.180603 330000.0 248.210098 1800.0 265.187988 36000.0 265.901886 1300.0 266.190094 6500.0 271.131104 1600.0 271.169189 6000.0 288.205505 24000.0 289.140198 10000.0 289.17749 12000.0 289.210114 7100.0 292.736298 1500.0 END IONS BEGIN IONS PEPMASS=247.178 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1,3-Dicyclohexylurea from NIST14 [IIN-based on: CCMSLIB00003136080] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1CCC(CC1)NC(=O)NC2CCCCC2 INCHI=InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489541 SCANS=3098 81.070297 1100.0 83.060799 1600.0 90.967499 1200.0 93.070702 1300.0 95.085503 1300.0 95.2696 1000.0 105.069801 1500.0 119.085899 1400.0 124.087502 200000.0 125.090401 14000.0 129.568802 1100.0 131.085907 1300.0 143.085205 1200.0 145.101501 2500.0 148.086304 6900.0 150.176498 1300.0 158.692093 1100.0 159.115799 2200.0 165.113495 2400.0 173.132095 1100.0 183.116699 1600.0 187.110794 2300.0 187.147202 1200.0 189.090393 1500.0 189.112595 2000.0 201.126907 2200.0 202.069 4700.0 211.113297 1300.0 229.123001 7100.0 247.178299 680000.0 248.128296 6700.0 248.180496 140000.0 248.2099 1100.0 248.235794 4700.0 260.646606 1100.0 265.187286 18000.0 266.193909 1900.0 269.49939 1200.0 END IONS BEGIN IONS PEPMASS=471.368 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1,3-Dicyclohexylurea from NIST14 [IIN-based on: CCMSLIB00003136080] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1CCC(CC1)NC(=O)NC2CCCCC2 INCHI=InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489542 SCANS=1631 78.9785 1200.0 82.044998 1400.0 83.0616 1200.0 87.043701 1900.0 157.102097 1900.0 188.360199 1300.0 247.178497 1100000.0 248.180695 180000.0 265.187714 27000.0 288.204987 14000.0 405.060394 3000.0 407.070587 1500.0 449.052795 10000.0 470.254913 1500.0 471.233398 2700.0 472.292786 2300.0 END IONS BEGIN IONS PEPMASS=245.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Diethyl phthalate from NIST14 [IIN-based on: CCMSLIB00003138684] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489543 SCANS=59 88.075798 1500.0 106.086502 1500.0 107.085403 1000.0 117.820396 1000.0 147.039093 1000.0 171.116806 1300.0 187.149902 1200.0 195.177704 1000.0 227.178497 1500.0 228.231201 1700.0 245.079697 42000.0 245.098099 1600.0 245.116302 1300.0 245.152695 5600.0 245.189102 1400.0 245.265106 17000.0 246.081894 8500.0 246.149704 1200.0 246.223007 3000.0 246.241501 39000.0 246.266907 2700.0 END IONS BEGIN IONS PEPMASS=245.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Diethyl phthalate from NIST14 [IIN-based on: CCMSLIB00003138684] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489544 SCANS=7260 75.352203 2900.0 81.069702 4500.0 83.086098 2900.0 93.069901 2300.0 95.085602 10000.0 95.752197 3200.0 105.069901 2900.0 109.101097 4300.0 112.273102 3000.0 121.1008 2600.0 133.616302 2900.0 147.117004 4500.0 149.022598 4600.0 149.122696 5200.0 157.100204 3100.0 187.110992 4100.0 187.147507 2800.0 192.145996 2800.0 197.014008 3300.0 199.147903 3000.0 203.105896 4700.0 209.131699 3600.0 210.156693 9300.0 227.107101 5400.0 227.142807 4500.0 231.149994 10000.0 241.004593 9800.0 245.079895 510000.0 245.119995 14000.0 245.151505 24000.0 245.207397 9800.0 246.080093 97000.0 246.2229 770000.0 246.241302 36000.0 END IONS BEGIN IONS PEPMASS=223.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Diethyl phthalate from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489545 SCANS=89 79.054398 2000.0 81.070396 2300.0 85.0653 1200.0 91.0541 1300.0 93.033302 2300.0 93.069901 13000.0 95.085602 2700.0 107.085403 2400.0 109.101097 1700.0 111.044197 4600.0 113.963097 5200.0 119.049004 1800.0 121.028603 21000.0 121.036301 1500.0 121.0401 1400.0 121.0653 7000.0 121.1007 1300.0 125.071503 1300.0 127.158997 3600.0 137.096298 1600.0 137.965195 1900.0 139.807999 1300.0 141.958893 3000.0 149.022507 2000000.0 150.026596 240000.0 155.974396 16000.0 156.982498 2300.0 159.968399 7200.0 165.055099 19000.0 167.034302 14000.0 168.037796 1600.0 174.992493 1300.0 177.054794 470000.0 177.956604 9400.0 178.057999 70000.0 187.147293 1400.0 190.048599 1900.0 200.973404 11000.0 221.596405 1400.0 223.115402 4100.0 224.127396 51000.0 224.2005 6900.0 END IONS BEGIN IONS PEPMASS=267.172 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tributyl phosphate from NIST14 [IIN-based on: CCMSLIB00003136804] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489546 SCANS=341 77.006203 1700.0 79.054398 7000.0 80.974098 8300.0 81.070297 22000.0 81.9814 2300.0 83.0858 13000.0 85.065201 3100.0 90.976898 17000.0 91.054001 3000.0 93.07 17000.0 94.073402 2000.0 95.0494 3300.0 95.085503 30000.0 96.088898 3700.0 97.065697 3400.0 97.101601 14000.0 98.9841 11000000.0 99.081299 2800.0 99.987999 22000.0 105.069801 13000.0 107.085098 19000.0 109.0653 7700.0 109.100899 28000.0 110.105499 2900.0 111.080704 8100.0 111.117401 3400.0 116.994797 170000.0 119.086197 14000.0 121.063904 2900.0 121.100304 20000.0 122.104103 2800.0 123.080101 10000.0 123.116302 20000.0 125.059402 2900.0 125.0952 2400.0 131.084396 1900.0 133.100601 18000.0 135.081299 1800.0 135.116806 17000.0 137.0961 9900.0 137.132706 4200.0 139.075806 20000.0 140.0103 34000.0 141.0914 2100.0 145.101501 3600.0 147.116806 14000.0 149.133194 16000.0 150.091003 2400.0 151.111298 9000.0 151.150101 2100.0 153.091599 8400.0 155.046997 850000.0 156.049805 54000.0 159.117706 3000.0 161.095001 3500.0 161.131805 12000.0 163.148697 15000.0 165.091293 7400.0 165.127594 2300.0 169.100494 2600.0 173.132095 3100.0 175.110901 3800.0 175.1483 7100.0 177.161896 2500.0 178.078003 2200.0 179.085297 4100.0 179.108093 7800.0 183.116699 2900.0 185.133408 2600.0 189.164001 15000.0 190.123001 6500.0 190.167801 2400.0 191.144104 3200.0 191.179199 4400.0 193.102295 44000.0 193.122101 7700.0 193.1577 2900.0 194.105896 12000.0 195.138596 2700.0 196.0728 2100.0 197.131805 2400.0 204.183594 2300.0 207.100998 3100.0 207.117905 3700.0 207.175095 23000.0 208.179398 2200.0 211.110504 210000.0 211.127808 4500.0 212.111893 28000.0 217.158295 3700.0 217.195007 22000.0 218.200104 4300.0 221.133804 2500.0 226.216705 39000.0 227.220398 8800.0 231.209702 4300.0 235.096298 2400.0 235.168198 33000.0 236.173599 6800.0 240.561203 2100.0 249.124802 2700.0 249.184494 9100.0 249.221802 10000.0 251.200195 3200.0 267.098389 2500.0 267.13559 10000.0 267.175903 150000.0 268.178192 50000.0 268.207214 470000.0 268.298004 13000.0 END IONS BEGIN IONS PEPMASS=289.153 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tributyl phosphate from NIST14 [IIN-based on: CCMSLIB00003136804] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489547 SCANS=1521 77.038399 2200.0 79.0541 23000.0 80.2854 1800.0 81.070099 130000.0 82.073196 9300.0 83.048698 11000.0 83.085701 37000.0 84.088501 3800.0 85.065002 300000.0 85.101097 1900.0 86.068199 17000.0 86.173698 1800.0 87.044197 13000.0 89.059303 7100.0 91.054497 27000.0 93.063904 2000.0 93.069504 49000.0 94.072701 3000.0 95.048698 12000.0 95.085197 200000.0 96.088699 17000.0 97.028702 1900.0 97.064499 14000.0 97.1007 16000.0 99.043999 8000.0 99.080902 13000.0 100.074799 3200.0 101.059196 4000.0 103.0541 2100.0 105.033096 3000.0 105.069504 43000.0 106.073097 2600.0 107.048599 8400.0 107.0728 11000.0 107.085999 65000.0 108.052597 1800.0 108.080299 2100.0 108.088799 6400.0 109.065102 24000.0 109.101799 130000.0 110.067398 2300.0 110.103996 15000.0 111.044296 2500.0 111.080597 18000.0 111.116402 9700.0 113.095703 3600.0 115.074402 7400.0 117.07 15000.0 119.085602 60000.0 120.080803 13000.0 120.088303 4100.0 121.065002 16000.0 121.088097 10000.0 121.101501 60000.0 122.104301 2900.0 123.081001 21000.0 123.117203 58000.0 124.086304 4500.0 124.119102 9400.0 125.042297 2100.0 125.059601 8000.0 125.096298 14000.0 127.074799 3400.0 127.111504 7200.0 128.061493 2500.0 129.070602 13000.0 130.076904 2400.0 131.076096 2500.0 131.085403 42000.0 132.088303 3200.0 133.064194 8100.0 133.101395 60000.0 134.095093 8900.0 134.103897 4500.0 135.024902 10000.0 135.042694 3000.0 135.080902 24000.0 135.102295 1800.0 135.105301 2100.0 135.116592 50000.0 136.075302 14000.0 136.084793 2300.0 136.119507 4100.0 137.042801 15000.0 137.058197 8700.0 137.095398 19000.0 137.132401 13000.0 138.099106 2200.0 139.075607 4200.0 139.111298 10000.0 141.069397 9000.0 142.077698 2400.0 143.084595 27000.0 143.106506 3100.0 144.090698 2400.0 145.063599 8900.0 145.100998 71000.0 145.118301 2600.0 146.103302 10000.0 147.026093 30000.0 147.080597 20000.0 147.116394 45000.0 148.030106 2300.0 148.084702 2100.0 148.120697 3900.0 149.042496 24000.0 149.058807 3300.0 149.096207 29000.0 149.132202 33000.0 151.019897 2300.0 151.0569 10000.0 151.074493 11000.0 151.112305 17000.0 153.036102 2700.0 153.054092 7600.0 153.089996 7300.0 155.084396 17000.0 156.090897 2700.0 156.139008 2300.0 157.101196 39000.0 158.104202 4000.0 159.080994 28000.0 159.117004 76000.0 160.083694 4000.0 160.118301 9900.0 161.042007 130000.0 161.056396 4900.0 161.096207 29000.0 161.133102 26000.0 162.044998 14000.0 162.135895 3500.0 163.057297 31000.0 163.074005 13000.0 163.099701 1600.0 163.112305 28000.0 163.147095 4500.0 164.060196 2500.0 165.089493 4400.0 165.127304 15000.0 166.0961 11000.0 166.1306 2700.0 167.052505 2600.0 167.105804 8600.0 167.142593 3300.0 168.091599 2800.0 169.102005 28000.0 169.121597 2300.0 170.104202 3400.0 171.080704 3200.0 171.117905 41000.0 171.136993 35000.0 172.119003 3700.0 172.140503 2800.0 173.041595 10000.0 173.058899 3600.0 173.096802 42000.0 173.133301 48000.0 174.100098 2200.0 174.134995 12000.0 175.057495 220000.0 175.112 22000.0 175.147293 17000.0 176.060196 29000.0 177.072693 38000.0 177.090607 13000.0 177.127106 16000.0 177.162094 3000.0 179.069702 2100.0 179.106003 8800.0 179.142395 3800.0 181.098297 4200.0 181.123398 14000.0 182.108093 4500.0 183.0793 2900.0 183.115799 26000.0 184.119904 3900.0 185.093002 3200.0 185.116898 1800.0 185.132797 27000.0 186.049698 8800.0 186.134003 3600.0 187.0569 45000.0 187.0746 6600.0 187.112396 56000.0 187.148697 53000.0 188.061401 3500.0 188.115204 7900.0 188.149506 8300.0 189.070908 140000.0 189.090607 120000.0 189.126099 22000.0 189.162094 4400.0 190.076004 22000.0 190.093399 20000.0 190.130707 2600.0 191.0867 13000.0 191.104294 12000.0 191.143494 24000.0 192.148499 2100.0 193.099396 7100.0 193.119797 11000.0 195.115601 8500.0 195.136307 2700.0 196.122604 8700.0 197.095306 10000.0 197.134003 34000.0 197.150406 6100.0 198.136093 8900.0 199.110596 1900.0 199.146393 18000.0 200.062698 8000.0 200.151306 2000.0 201.070404 100000.0 201.089294 33000.0 201.128006 40000.0 201.163895 28000.0 202.075897 21000.0 202.093796 2800.0 202.129196 9000.0 202.164703 3500.0 203.070206 2900.0 203.088303 62000.0 203.105896 9900.0 203.1427 18000.0 203.180206 6300.0 204.092606 6300.0 204.145096 2300.0 205.102997 2500.0 205.119705 9300.0 205.155899 11000.0 207.138 8400.0 209.131699 2400.0 210.136505 4200.0 211.113098 26000.0 211.147797 30000.0 212.150299 8500.0 213.070602 2500.0 213.128494 18000.0 213.163498 23000.0 214.130707 4200.0 214.166397 2500.0 215.089706 190000.0 215.106094 17000.0 215.143906 64000.0 215.177902 16000.0 216.092102 45000.0 216.147095 14000.0 217.100906 12000.0 217.122101 2300.0 217.1586 10000.0 219.102005 2600.0 219.135895 6900.0 221.152802 2500.0 223.147095 2600.0 225.126801 2900.0 225.163803 16000.0 226.165298 2300.0 227.142807 3400.0 227.180099 24000.0 228.182098 2600.0 229.104996 140000.0 229.123306 8600.0 229.158096 53000.0 229.192902 30000.0 230.108597 38000.0 230.159805 9300.0 230.196198 7500.0 231.116592 7000.0 231.136597 18000.0 231.174896 22000.0 232.139801 3000.0 232.176697 3400.0 233.115799 2500.0 233.152893 11000.0 235.149307 25000.0 236.149796 3800.0 238.169403 10000.0 239.141602 9000.0 239.176697 8600.0 241.157196 2500.0 242.112 8100.0 243.120102 33000.0 243.175095 30000.0 243.211197 36000.0 244.121902 4400.0 244.176193 6900.0 244.212402 12000.0 245.189102 4300.0 247.1306 3300.0 247.167496 6800.0 247.2043 3000.0 248.163696 19000.0 248.199707 15000.0 248.236099 2900.0 249.185593 14000.0 253.156799 46000.0 253.191193 49000.0 254.163696 13000.0 254.197693 14000.0 256.124512 10000.0 257.11499 3700.0 257.153015 23000.0 257.189301 2400.0 258.154297 4100.0 259.20401 11000.0 260.208405 3000.0 261.182587 3200.0 261.218597 7600.0 262.2146 7400.0 271.14389 21000.0 271.169312 81000.0 271.203186 220000.0 272.154602 20000.0 272.1716 17000.0 272.205688 61000.0 272.235504 11000.0 289.158813 1300000.0 289.214813 290000.0 289.27179 250000.0 290.164215 310000.0 290.187714 190000.0 290.21579 64000.0 290.283813 2300000.0 291.410614 3400.0 END IONS BEGIN IONS PEPMASS=267.173 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tributyl phosphate from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489548 SCANS=1718 79.054398 5000.0 80.973503 27000.0 81.070602 35000.0 81.981499 5700.0 83.085197 12000.0 90.976601 15000.0 91.054001 3800.0 93.069801 21000.0 95.085602 44000.0 97.101097 17000.0 98.9841 21000000.0 99.988403 46000.0 105.069801 17000.0 107.084602 26000.0 109.0653 5000.0 109.1007 34000.0 111.080803 5800.0 116.994797 260000.0 119.085899 16000.0 121.100098 23000.0 123.080101 7300.0 123.116302 18000.0 133.100403 21000.0 134.105194 4800.0 135.117004 15000.0 137.0961 13000.0 139.075394 17000.0 140.010406 59000.0 147.116699 15000.0 149.132904 6100.0 151.111298 18000.0 153.091599 5100.0 155.046997 1700000.0 156.049896 99000.0 158.963593 5600.0 161.021301 3300.0 161.131897 5900.0 163.147095 23000.0 165.127594 3500.0 167.105606 4000.0 173.056503 5000.0 175.1483 13000.0 179.085403 4200.0 179.105804 14000.0 189.164398 17000.0 190.123001 4100.0 190.165298 4200.0 191.141602 6200.0 193.102005 54000.0 193.117004 5100.0 194.103394 6200.0 203.179993 3800.0 207.1745 28000.0 211.110504 440000.0 212.111801 56000.0 217.158295 6300.0 217.194702 6300.0 226.216599 27000.0 227.220398 4500.0 235.166794 29000.0 236.173599 5300.0 249.184494 6900.0 249.221893 16000.0 267.135712 12000.0 267.172211 130000.0 268.178192 48000.0 268.207306 630000.0 268.296997 22000.0 END IONS BEGIN IONS PEPMASS=421.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCOCCOP(OCCOCCCC)(OCCOCCCC)=O INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489549 SCANS=6 81.070396 12000.0 91.426102 10000.0 104.875 9900.0 105.435501 13000.0 109.101097 10000.0 120.9655 98000.0 122.4506 13000.0 137.2883 12000.0 141.088394 280000.0 142.092102 16000.0 146.981598 5400000.0 147.116898 13000.0 147.985397 130000.0 161.132004 11000.0 164.992996 60000.0 199.687393 13000.0 203.045395 900000.0 203.064697 25000.0 204.047897 110000.0 221.056 1800000.0 222.057404 150000.0 241.178497 64000.0 246.542007 18000.0 246.567703 10000.0 247.071594 48000.0 277.114502 23000.0 321.145508 4600000.0 322.14679 810000.0 377.207703 43000.0 381.200012 15000.0 417.924408 14000.0 421.234314 14000000.0 422.236694 4300000.0 422.285706 130000.0 422.377686 990000.0 END IONS BEGIN IONS PEPMASS=399.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003138821] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCOCCOP(OCCOCCCC)(OCCOCCCC)=O INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489550 SCANS=973 81.070396 19000.0 83.086098 1400000.0 84.089104 110000.0 89.060097 770000.0 91.0541 19000.0 93.069901 100000.0 95.049599 22000.0 95.085602 37000.0 97.101196 20000.0 98.984299 810000.0 101.095901 2000000.0 101.1036 17000.0 102.099197 180000.0 105.443802 14000.0 109.101097 56000.0 118.382797 14000.0 121.065498 950000.0 121.074203 30000.0 121.1008 20000.0 123.116501 21000.0 124.999802 300000.0 133.086197 420000.0 133.100601 20000.0 135.115707 26000.0 143.010803 970000.0 143.085403 18000.0 147.079697 61000.0 147.116898 16000.0 149.133102 24000.0 155.107697 19000.0 165.091599 800000.0 169.025696 15000.0 172.134003 21000.0 173.117203 18000.0 177.113007 120000.0 177.126404 19000.0 181.712402 15000.0 183.100494 33000.0 199.073303 5500000.0 200.076294 450000.0 209.116699 180000.0 209.741196 15000.0 225.087204 130000.0 227.126495 31000.0 229.179306 16000.0 233.191299 110000.0 243.100098 140000.0 251.234604 16000.0 255.136002 18000.0 271.152313 2100000.0 277.215912 130000.0 287.23761 21000.0 299.1633 1800000.0 300.166809 350000.0 305.242615 22000.0 315.229187 20000.0 320.458801 15000.0 331.184509 66000.0 332.187286 18000.0 333.240692 96000.0 351.250214 15000.0 358.150208 56000.0 359.148804 15000.0 363.290314 26000.0 382.346405 21000.0 383.277191 230000.0 399.252899 350000.0 399.383911 180000.0 400.255188 78000.0 400.300812 71000.0 400.393585 420000.0 404.836212 14000.0 END IONS BEGIN IONS PEPMASS=819.47 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003138821] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCOCCOP(OCCOCCCC)(OCCOCCCC)=O INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489551 SCANS=835 75.378899 1400.0 87.0438 2200.0 89.059898 12000.0 133.085999 6400.0 137.688995 1400.0 146.981201 12000.0 153.896393 1500.0 181.454803 1800.0 203.042801 3200.0 204.969406 1800.0 219.477905 1500.0 221.056198 3700.0 226.951401 2000.0 229.2155 1600.0 280.154205 1700.0 321.144501 20000.0 421.234711 100000.0 421.291809 3200.0 422.236694 27000.0 656.932678 1700.0 727.711914 1900.0 END IONS BEGIN IONS PEPMASS=437.205 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003138821] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCOCCOP(OCCOCCCC)(OCCOCCCC)=O INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489552 SCANS=159 80.947304 1400.0 81.069702 2100.0 89.060097 1700.0 95.085602 1600.0 102.490898 1200.0 105.033203 1200.0 147.052704 2800.0 210.185593 26000.0 211.186401 2400.0 227.210999 2900.0 239.148697 1500.0 291.019501 2000.0 299.016388 4700.0 299.168488 1200.0 312.606812 1300.0 319.016296 5500.0 336.95871 1400.0 365.407898 1600.0 375.076691 4300.0 397.039093 7100.0 437.0159 24000.0 437.206299 95000.0 437.275696 40000.0 437.780212 17000.0 438.018799 12000.0 438.2052 28000.0 438.283508 14000.0 438.370605 1800.0 438.779999 1700.0 END IONS BEGIN IONS PEPMASS=298.272 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCC/C=C\C=C\CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489553 SCANS=3040 79.054497 100000.0 79.865402 6300.0 81.070396 1500000.0 82.073097 110000.0 83.0495 27000.0 83.085999 800000.0 83.091103 13000.0 84.089203 62000.0 85.0289 8900.0 85.065201 100000.0 85.101097 660000.0 86.104797 36000.0 87.044502 12000.0 91.0541 140000.0 93.069901 330000.0 94.073601 15000.0 95.049599 14000.0 95.085701 1800000.0 96.088997 150000.0 97.065102 82000.0 97.101303 890000.0 98.104599 75000.0 99.044098 9900.0 99.080704 73000.0 101.059303 25000.0 105.07 160000.0 107.085503 190000.0 108.088898 7100.0 109.0644 38000.0 109.101303 940000.0 109.107697 9400.0 110.104698 100000.0 110.255997 6100.0 111.044296 6500.0 111.080902 160000.0 111.1166 410000.0 112.120102 44000.0 113.059196 10000.0 113.095901 69000.0 115.0756 29000.0 117.069504 13000.0 119.084999 600000.0 119.0923 9500.0 119.094704 12000.0 120.0886 67000.0 121.064201 10000.0 121.092003 11000.0 121.100998 310000.0 122.1045 46000.0 123.043999 11000.0 123.080597 76000.0 123.116699 490000.0 124.120399 61000.0 125.095802 58000.0 125.132797 130000.0 126.099503 5900.0 126.135696 12000.0 127.074799 32000.0 127.111702 45000.0 128.115204 7200.0 129.091797 19000.0 131.086105 13000.0 132.359497 5800.0 133.064194 7700.0 133.100906 430000.0 134.104004 47000.0 135.080002 11000.0 135.115997 180000.0 136.119507 34000.0 137.096603 150000.0 137.133194 410000.0 138.099197 9500.0 138.136398 67000.0 139.075607 12000.0 139.112 71000.0 139.147598 58000.0 140.114395 7700.0 140.150604 6400.0 141.090607 44000.0 141.127502 48000.0 142.077805 6400.0 142.130798 7600.0 143.085495 25000.0 143.106598 12000.0 145.101807 29000.0 147.079803 9200.0 147.117294 260000.0 148.119003 33000.0 149.096893 8400.0 149.131805 180000.0 150.134903 24000.0 151.112 170000.0 151.148804 100000.0 152.115601 25000.0 152.151199 15000.0 153.091904 6500.0 153.128494 44000.0 153.163803 12000.0 155.0858 29000.0 155.107697 42000.0 155.143005 1300000.0 155.157196 13000.0 156.146805 170000.0 157.102097 11000.0 157.122696 9900.0 159.116104 27000.0 160.112595 12000.0 161.097198 21000.0 161.1185 9800.0 161.132599 240000.0 162.135895 30000.0 163.133408 9600.0 163.147598 160000.0 164.151993 35000.0 165.128403 150000.0 165.164398 110000.0 166.130707 14000.0 166.167297 12000.0 167.143097 62000.0 169.1008 11000.0 169.122101 46000.0 169.159195 11000.0 171.116806 25000.0 171.138107 11000.0 171.171997 9000.0 173.095703 40000.0 173.115097 12000.0 173.130295 13000.0 173.154007 9300.0 175.111298 7600.0 175.149307 190000.0 176.151093 34000.0 177.126404 7500.0 177.148804 11000.0 177.162201 48000.0 179.143295 110000.0 179.179398 110000.0 180.145096 13000.0 180.181793 11000.0 181.158997 70000.0 182.161804 13000.0 183.079407 11000.0 183.117004 37000.0 183.135803 27000.0 183.173599 45000.0 185.095505 11000.0 185.131302 13000.0 185.152802 15000.0 187.111099 27000.0 187.147507 10000.0 189.163193 110000.0 190.165604 25000.0 193.102097 12000.0 193.158798 98000.0 193.196304 9500.0 194.160095 10000.0 195.172607 12000.0 197.095398 8100.0 197.132095 30000.0 197.153198 11000.0 197.189896 27000.0 199.110703 12000.0 199.147995 9700.0 199.169296 24000.0 201.127304 15000.0 203.179398 42000.0 204.181198 8900.0 205.195099 14000.0 207.173401 54000.0 211.110794 8300.0 211.145706 36000.0 211.169006 25000.0 213.126801 24000.0 213.165207 12000.0 213.182907 7400.0 217.195099 14000.0 219.212906 17000.0 220.213806 10000.0 221.131104 25000.0 221.190308 28000.0 221.2258 51000.0 223.112396 8000.0 223.147202 8900.0 225.126907 30000.0 225.165405 13000.0 225.184601 24000.0 235.219803 9100.0 235.241501 220000.0 236.244995 52000.0 239.142807 46000.0 239.176804 24000.0 241.157303 13000.0 243.137299 13000.0 244.310303 7600.0 245.227005 730000.0 246.227997 180000.0 249.184998 9900.0 253.156906 8800.0 253.195099 39000.0 253.253601 220000.0 254.254501 73000.0 255.174698 8700.0 257.154205 14000.0 257.189392 24000.0 263.179993 12000.0 263.238098 610000.0 264.241791 180000.0 266.124298 8600.0 267.169189 15000.0 280.234314 12000.0 280.260986 28000.0 281.157715 17000.0 281.188995 69000.0 281.248505 400000.0 282.248291 130000.0 284.028015 27000.0 285.024994 13000.0 294.535706 7400.0 298.179596 15000.0 298.218597 170000.0 298.247986 240000.0 298.2724 330000.0 298.347198 200000.0 299.055695 26000.0 299.158813 58000.0 299.197388 300000.0 299.256287 670000.0 299.34671 67000.0 300.060394 110000.0 300.258514 170000.0 301.059509 94000.0 END IONS BEGIN IONS PEPMASS=263.236 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489554 SCANS=1182 79.054398 21000.0 80.057999 1100.0 81.070396 130000.0 81.075203 2200.0 82.073196 9200.0 82.625397 1100.0 83.0494 1600.0 83.085999 25000.0 83.090401 1600.0 84.088501 1700.0 85.064499 8600.0 85.101097 6600.0 91.054199 17000.0 93.069901 36000.0 94.072701 1600.0 95.048698 1600.0 95.085602 150000.0 96.088898 12000.0 97.065102 9800.0 97.101196 17000.0 99.080399 14000.0 105.07 19000.0 107.085503 30000.0 108.088898 2200.0 109.0644 4300.0 109.101097 100000.0 110.104301 9700.0 111.081001 11000.0 111.116501 1900.0 112.083801 1400.0 113.095703 7600.0 117.070702 1200.0 119.085999 21000.0 120.088303 1900.0 120.262001 1500.0 121.100899 42000.0 121.538101 1400.0 122.104301 5600.0 123.0802 6000.0 123.116501 48000.0 124.120399 7100.0 125.096802 2900.0 125.107399 1700.0 127.111504 4400.0 133.100601 34000.0 133.110794 2300.0 133.808395 1100.0 134.104004 4500.0 135.080002 1600.0 135.117203 30000.0 136.119507 1600.0 137.059799 2100.0 137.096298 5100.0 137.132904 18000.0 139.111404 1800.0 141.128204 6300.0 143.085403 1900.0 145.1017 2700.0 147.117004 31000.0 148.120697 2500.0 149.096802 1800.0 149.132904 19000.0 150.136597 1700.0 151.111496 2700.0 151.148407 12000.0 152.151093 2300.0 155.144302 1800.0 159.115997 2400.0 161.132294 27000.0 162.135895 4800.0 163.149002 19000.0 165.091599 1100.0 165.164505 15000.0 166.167206 1600.0 167.1427 1300.0 175.111206 2300.0 175.148697 18000.0 176.151093 2300.0 177.164398 5800.0 179.178802 6000.0 181.158401 1800.0 187.1474 1300.0 189.090607 1400.0 189.164505 12000.0 191.177002 1200.0 193.122406 1600.0 193.160599 1900.0 203.1418 1700.0 203.179596 8200.0 217.195099 4400.0 219.209793 1200.0 221.1185 1500.0 221.190308 2000.0 223.061798 1300.0 223.169296 1800.0 225.043594 5600.0 231.136703 6500.0 231.173294 1700.0 245.189102 5000.0 245.225403 63000.0 246.230804 22000.0 248.117493 2500.0 263.142212 33000.0 263.163696 8500.0 263.200104 35000.0 263.236603 170000.0 264.146393 7900.0 264.174896 130000.0 264.2034 8500.0 264.235992 93000.0 END IONS BEGIN IONS PEPMASS=298.272 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489555 SCANS=747 79.054497 7700.0 81.069702 68000.0 82.073196 5100.0 83.0494 1600.0 83.085403 54000.0 84.089203 2600.0 85.064598 7900.0 85.100998 8300.0 90.9767 5600.0 91.053802 10000.0 93.070099 10000.0 95.079399 2200.0 95.085602 56000.0 96.088997 2200.0 97.064903 8200.0 97.101303 66000.0 98.104599 5500.0 99.080498 7100.0 101.060204 1700.0 101.095901 1500.0 105.07 10000.0 107.085503 28000.0 108.088799 1900.0 109.0644 1200.0 109.101196 44000.0 110.104599 2100.0 111.080902 6900.0 111.1166 36000.0 112.119797 2200.0 113.095703 2500.0 119.084801 17000.0 121.1007 16000.0 122.104301 1400.0 123.0802 6100.0 123.1166 43000.0 124.120399 2700.0 125.095398 5900.0 125.132698 12000.0 127.076103 2200.0 127.111504 4700.0 129.090393 1800.0 133.1008 27000.0 134.103897 2300.0 135.117401 19000.0 137.096298 12000.0 137.132599 11000.0 137.814697 1100.0 139.111298 2900.0 139.148697 2200.0 140.232407 1300.0 141.091599 1600.0 141.126694 70000.0 142.130707 7600.0 147.117096 20000.0 148.120697 1800.0 149.132904 14000.0 150.136597 1600.0 151.111694 12000.0 151.148499 5400.0 153.127808 3000.0 155.107697 2300.0 157.122604 1300.0 158.190994 6400.0 159.115997 1700.0 161.132095 18000.0 162.997696 10000.0 163.149094 15000.0 165.127396 12000.0 165.164001 8200.0 167.142593 6600.0 169.121597 2200.0 169.159103 2600.0 175.147903 10000.0 176.151001 1900.0 179.142807 11000.0 179.178802 7300.0 180.184006 1300.0 181.158401 7400.0 183.138107 2100.0 184.871094 1300.0 184.887802 39000.0 185.152695 1300.0 185.888596 1300.0 186.220795 2600.0 189.164795 11000.0 193.158005 7000.0 199.169205 1800.0 203.180206 7200.0 205.195007 1400.0 207.174805 8400.0 219.212799 2200.0 221.190201 5300.0 221.224594 1800.0 225.184494 1600.0 235.243698 6900.0 238.092697 1400.0 243.058105 1800.0 245.225296 43000.0 246.229996 9100.0 249.184799 8200.0 253.251999 19000.0 254.256897 3000.0 257.150085 6400.0 258.111115 4600.0 263.236694 38000.0 264.240509 9300.0 266.124603 32000.0 267.127686 2800.0 271.05069 7700.0 280.234192 1800.0 280.260895 2700.0 281.246887 23000.0 282.251892 4500.0 282.278809 2600.0 285.208405 11000.0 298.1745 2300.0 298.273987 38000.0 298.34549 280000.0 299.045685 12000.0 299.080109 3700.0 299.148804 4800.0 299.199005 18000.0 299.254395 74000.0 299.349915 85000.0 300.06369 8000.0 300.261108 21000.0 301.057007 11000.0 END IONS BEGIN IONS PEPMASS=320.257 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489557 SCANS=675 80.1866 1800.0 81.070396 1500.0 83.085999 1500.0 91.054901 1300.0 95.085602 3100.0 107.085403 1600.0 108.847504 1200.0 109.101097 2100.0 115.633797 1200.0 119.084801 1300.0 121.1008 1800.0 123.0802 1700.0 123.117798 1800.0 133.102005 1200.0 147.115204 1400.0 149.133102 1500.0 184.887894 130000.0 184.9021 2800.0 185.888596 1600.0 205.1922 1500.0 218.531006 1400.0 218.819305 1200.0 219.172806 1400.0 252.874603 17000.0 279.191406 4400.0 303.229187 6800.0 320.056488 8000.0 320.257507 1100000.0 321.145508 7800.0 321.200104 81000.0 321.260193 260000.0 END IONS BEGIN IONS PEPMASS=280.264 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489561 SCANS=839 77.005699 9500.0 79.054298 70000.0 80.057999 3500.0 81.033699 1900.0 81.070297 450000.0 82.073196 29000.0 83.049301 29000.0 83.085999 210000.0 83.091103 3500.0 84.081299 25000.0 84.089104 15000.0 85.064697 34000.0 85.101097 39000.0 86.059998 31000.0 86.096397 3900.0 86.104698 2600.0 87.0439 13000.0 91.021103 3700.0 91.053497 82000.0 92.057899 6100.0 93.069901 150000.0 94.073502 9700.0 95.049599 19000.0 95.085602 510000.0 96.082802 2500.0 96.088997 43000.0 97.064903 65000.0 97.101196 190000.0 98.060303 4200.0 98.067703 2300.0 98.096497 15000.0 98.104202 13000.0 99.043999 2300.0 99.080399 30000.0 100.075798 62000.0 101.060204 8600.0 101.079498 4000.0 105.032799 19000.0 105.069901 100000.0 105.077003 3900.0 106.072998 9300.0 107.048599 10000.0 107.085403 170000.0 108.088699 14000.0 109.064301 42000.0 109.101097 390000.0 110.068398 2000.0 110.1045 33000.0 111.044197 7600.0 111.080803 69000.0 111.116402 51000.0 112.075798 10000.0 112.083702 2800.0 112.1119 2500.0 112.119797 3200.0 113.060204 14000.0 113.095703 21000.0 114.091301 67000.0 114.099403 3500.0 115.039299 2400.0 115.0756 3100.0 115.094299 4000.0 117.037003 1900.0 117.069397 11000.0 119.085999 170000.0 119.094704 3400.0 120.089302 15000.0 121.064102 11000.0 121.1008 210000.0 122.096603 2500.0 122.104103 20000.0 123.0802 47000.0 123.116501 190000.0 123.126801 1900.0 124.120399 21000.0 125.059601 8200.0 125.096703 41000.0 125.1325 15000.0 126.091202 22000.0 126.099403 2500.0 127.074799 6600.0 127.111397 18000.0 128.106995 39000.0 129.069504 7100.0 129.090393 2500.0 129.109802 2000.0 131.053299 2000.0 131.085999 19000.0 133.064301 19000.0 133.100601 230000.0 133.112198 2700.0 134.103806 19000.0 135.080002 16000.0 135.117203 180000.0 135.127594 3900.0 136.119598 15000.0 137.059799 7200.0 137.096298 66000.0 137.106903 2600.0 137.122192 3300.0 137.132797 80000.0 138.099106 3600.0 138.136002 10000.0 139.0755 9500.0 139.111298 33000.0 139.148697 2400.0 140.105896 17000.0 140.115906 2200.0 141.089996 2600.0 141.126404 18000.0 142.122604 22000.0 143.085403 10000.0 145.065201 2700.0 145.101898 20000.0 146.104904 3100.0 147.081406 8000.0 147.116898 170000.0 148.120697 19000.0 149.024307 1900.0 149.041504 3000.0 149.096802 59000.0 149.132996 150000.0 149.145096 3500.0 150.026703 1800.0 150.045898 3000.0 150.136597 15000.0 151.039307 3000.0 151.049393 22000.0 151.076202 13000.0 151.111603 57000.0 151.148499 50000.0 152.115494 8900.0 152.151093 7100.0 153.070206 8300.0 153.091797 120000.0 153.127502 22000.0 153.163696 2000.0 154.122894 11000.0 155.070999 10000.0 155.085693 9500.0 155.105804 7600.0 155.144302 11000.0 156.138596 14000.0 157.100204 8300.0 159.081696 2700.0 159.115906 19000.0 161.0952 10000.0 161.132095 130000.0 162.135895 24000.0 163.058197 3700.0 163.076004 8300.0 163.111496 3100.0 163.149094 90000.0 164.062103 9100.0 164.151901 11000.0 165.055298 2900.0 165.069397 3000.0 165.091507 12000.0 165.127701 27000.0 165.1642 43000.0 166.077805 8500.0 166.1306 4200.0 166.167206 3800.0 167.070908 2800.0 167.085297 7900.0 167.105896 21000.0 167.142807 15000.0 168.136993 1800.0 169.086105 3500.0 169.100693 8600.0 169.121597 6800.0 170.1539 13000.0 171.082794 3500.0 171.117096 13000.0 173.097794 6000.0 173.132202 14000.0 175.073807 1800.0 175.111206 9100.0 175.148499 110000.0 175.163895 3500.0 176.151505 14000.0 177.072693 1800.0 177.128601 3500.0 177.164398 41000.0 178.076004 8000.0 178.168396 4000.0 179.069595 3200.0 179.084198 12000.0 179.106003 11000.0 179.142899 19000.0 179.179001 46000.0 180.094604 2400.0 180.147293 2200.0 180.181702 4000.0 181.0867 2500.0 181.100601 42000.0 181.121399 7400.0 181.158005 18000.0 182.161697 1600.0 182.189697 2700.0 183.0793 1900.0 183.116898 8300.0 184.1698 15000.0 185.097794 3400.0 185.131195 6700.0 187.110992 2500.0 187.147705 12000.0 188.151901 3000.0 189.127594 8100.0 189.164703 72000.0 190.167999 8400.0 191.106796 2200.0 191.179794 19000.0 192.092896 3300.0 193.102005 25000.0 193.122299 8900.0 193.158203 16000.0 193.193604 2600.0 195.102707 2600.0 195.118195 14000.0 195.136307 3700.0 195.175095 8400.0 196.171997 2100.0 196.205902 2400.0 197.0979 2200.0 197.116302 2800.0 197.132004 11000.0 198.186401 8100.0 201.389801 1800.0 203.144501 1800.0 203.180695 47000.0 204.181107 4000.0 205.159897 13000.0 205.195404 27000.0 206.109695 11000.0 206.199493 2300.0 207.118195 15000.0 207.138 10000.0 207.174103 13000.0 208.125504 3200.0 209.131699 13000.0 210.185593 4200.0 211.110596 6900.0 211.148499 8100.0 211.168793 1900.0 213.162094 3000.0 217.161606 2100.0 217.195297 27000.0 218.197296 27000.0 219.175903 2400.0 219.210602 19000.0 220.123795 8800.0 220.213699 3200.0 221.099701 3400.0 221.131699 53000.0 221.152802 7900.0 221.190506 31000.0 221.227402 21000.0 222.229797 2000.0 223.112305 5800.0 223.147095 49000.0 223.169205 12000.0 224.117706 2800.0 224.2005 3100.0 225.043503 3000.0 225.091599 3800.0 225.126801 12000.0 225.1492 28000.0 225.184494 3200.0 227.178497 2900.0 229.001602 3100.0 229.195496 22000.0 231.173294 11000.0 231.1866 2200.0 231.210098 170000.0 235.113602 2200.0 235.147797 11000.0 235.168396 2500.0 235.207001 14000.0 236.208496 14000.0 237.126907 7300.0 237.164993 3200.0 237.220398 2400.0 238.134506 3400.0 238.253098 2500.0 239.106506 2500.0 239.141998 21000.0 239.180206 3000.0 239.201202 7000.0 240.144501 2000.0 240.232803 56000.0 244.212402 3300.0 245.188995 6600.0 245.225601 200000.0 246.230103 52000.0 248.154495 3600.0 249.128906 11000.0 249.185303 42000.0 251.106201 2100.0 253.156799 10000.0 253.195007 7800.0 261.222595 1700.0 262.16629 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206.199493 45000.0 207.174698 290000.0 207.211502 26000.0 208.176804 29000.0 210.185501 110000.0 212.200104 49000.0 217.195099 390000.0 218.197296 28000.0 219.209793 690000.0 220.213699 140000.0 221.190201 130000.0 221.227493 680000.0 222.231003 180000.0 224.2005 110000.0 235.147797 28000.0 235.243607 43000.0 238.253693 190000.0 239.145096 28000.0 239.257401 44000.0 245.225403 6800000.0 246.230103 2000000.0 249.184799 43000.0 262.226715 31000.0 262.250488 250000.0 263.236298 6400000.0 264.239685 1800000.0 280.171906 85000.0 280.203003 240000.0 280.265106 3800000.0 281.153015 89000.0 281.188812 220000.0 281.211212 120000.0 281.264893 1200000.0 END IONS BEGIN IONS PEPMASS=280.264 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=GNPS_IIN_CoralReefSurvey.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14 [IIN-based on: CCMSLIB00003136426] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489563 SCANS=640 77.038902 11000.0 77.389702 8700.0 79.054398 540000.0 79.897797 7900.0 80.057899 36000.0 81.0336 7000.0 81.070297 3700000.0 82.073097 270000.0 83.0494 170000.0 83.085999 2100000.0 83.4412 7100.0 84.044601 36000.0 84.0812 270000.0 84.088898 140000.0 85.064598 160000.0 85.084602 7200.0 85.100998 220000.0 86.059898 350000.0 86.068298 11000.0 86.096298 52000.0 86.104599 12000.0 87.063698 14000.0 87.079903 7100.0 91.0541 580000.0 91.058998 9600.0 92.0578 36000.0 93.069901 1000000.0 93.074898 12000.0 94.073402 83000.0 95.049698 90000.0 95.085602 4100000.0 95.090797 44000.0 96.081802 13000.0 96.088997 360000.0 97.064903 570000.0 97.101196 1600000.0 98.060204 43000.0 98.068497 38000.0 98.096199 130000.0 98.1045 140000.0 99.080399 200000.0 99.099998 12000.0 100.075798 750000.0 100.111801 32000.0 101.059097 17000.0 101.072601 9100.0 101.078796 55000.0 102.973701 6900.0 103.344398 6500.0 105.044296 6900.0 105.069901 700000.0 105.075897 6900.0 106.072899 78000.0 107.085403 960000.0 107.091599 13000.0 108.0886 94000.0 109.0644 190000.0 109.101097 2700000.0 109.107498 38000.0 110.104401 280000.0 111.080902 420000.0 111.116402 420000.0 112.075699 120000.0 112.083603 43000.0 112.111801 40000.0 112.119698 56000.0 113.095398 100000.0 114.0914 660000.0 115.094299 56000.0 117.069298 17000.0 119.085999 1000000.0 120.0895 120000.0 120.8797 8000.0 121.1008 1100000.0 121.1082 20000.0 121.110802 14000.0 121.676598 7600.0 122.096497 14000.0 122.104301 150000.0 123.0802 310000.0 123.116501 1300000.0 123.124199 19000.0 123.126701 12000.0 124.083603 29000.0 124.111099 9200.0 124.120399 180000.0 125.087303 14000.0 125.096703 280000.0 125.1325 95000.0 126.091301 250000.0 126.099297 15000.0 126.135597 8500.0 127.095001 9800.0 127.111298 150000.0 128.097107 14000.0 128.106796 410000.0 128.115005 18000.0 129.091599 14000.0 129.109695 40000.0 131.085907 41000.0 133.100601 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170.154694 140000.0 173.132202 11000.0 175.148499 600000.0 176.150803 120000.0 177.164398 180000.0 178.168304 11000.0 179.142899 130000.0 179.178802 470000.0 180.147095 31000.0 180.181503 79000.0 181.1586 140000.0 182.154495 34000.0 182.189499 30000.0 183.156693 9500.0 184.169907 130000.0 185.174103 13000.0 189.164505 420000.0 189.181702 9700.0 190.167801 75000.0 191.179398 60000.0 192.183701 13000.0 193.157806 88000.0 193.193497 12000.0 194.162399 16000.0 194.429596 8100.0 195.174896 48000.0 196.169296 17000.0 196.206604 77000.0 198.184006 97000.0 199.187698 13000.0 203.179993 200000.0 204.183701 27000.0 205.194504 99000.0 206.199295 10000.0 207.174896 93000.0 210.185394 37000.0 212.199905 33000.0 217.195007 90000.0 218.200195 29000.0 219.2099 200000.0 220.213501 48000.0 221.190002 31000.0 221.227402 220000.0 222.229599 50000.0 224.200302 41000.0 235.243393 8100.0 238.214493 14000.0 238.252899 49000.0 240.232498 9000.0 245.225494 2300000.0 245.247101 37000.0 246.230103 650000.0 249.184601 11000.0 262.22641 9000.0 262.250305 69000.0 263.236511 2100000.0 264.23999 650000.0 280.207306 79000.0 280.261108 1300000.0 281.152802 33000.0 281.193115 96000.0 281.265106 390000.0 281.29599 14000.0 END IONS BEGIN IONS PEPMASS=628.194 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489565 SCANS=13 91.057297 250000.0 114.073303 29000.0 149.044998 21000.0 167.055405 63000.0 223.063507 230000.0 225.042801 120000.0 227.022003 23000.0 266.998413 9800.0 268.977905 50000.0 281.050293 25000.0 283.029602 12000.0 285.009308 270000.0 297.082489 29000.0 299.061493 230000.0 303.020111 37000.0 341.018005 13000.0 342.997406 9700.0 355.069489 520000.0 359.028015 160000.0 371.100891 190000.0 373.080505 64000.0 429.087891 56000.0 445.118896 15000.0 END IONS BEGIN IONS PEPMASS=593.157 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435823] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489566 SCANS=790 91.057297 350000.0 114.073196 33000.0 149.0448 25000.0 167.055206 72000.0 221.083801 32000.0 225.043503 12000.0 239.094696 140000.0 266.998901 12000.0 268.978088 67000.0 283.030792 19000.0 285.009399 280000.0 299.061401 160000.0 303.019806 41000.0 344.975891 35000.0 355.069489 410000.0 373.080414 53000.0 418.9953 37000.0 END IONS BEGIN IONS PEPMASS=413.266 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489567 SCANS=389 171.004807 14000.0 189.015396 18000.0 301.140991 59000.0 372.165985 31000.0 413.265503 310000.0 END IONS BEGIN IONS PEPMASS=391.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 [IIN-based on: CCMSLIB00003139964] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489568 SCANS=555 121.028099 9500.0 149.023193 1800000.0 167.033707 200000.0 END IONS BEGIN IONS PEPMASS=707.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435822] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489569 SCANS=120 131.638504 9800.0 186.631104 10000.0 198.323196 11000.0 223.265305 12000.0 313.095886 11000.0 361.027496 12000.0 381.565094 13000.0 449.691895 13000.0 691.152222 14000.0 707.167725 5300000.0 734.77887 13000.0 END IONS BEGIN IONS PEPMASS=702.213 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489570 SCANS=25 75.026001 150000.0 79.021004 20000.0 81.034897 15000.0 85.294197 15000.0 87.538002 18000.0 91.057297 4200000.0 91.646004 16000.0 93.036598 100000.0 96.994598 17000.0 114.073196 260000.0 149.044693 670000.0 167.055298 1700000.0 169.034302 33000.0 190.071304 47000.0 198.413696 20000.0 207.032806 49000.0 221.084702 71000.0 223.063507 3100000.0 225.042694 1900000.0 227.022095 380000.0 229.000793 34000.0 239.094696 300000.0 264.089813 22000.0 266.967987 26000.0 266.997192 170000.0 268.978088 790000.0 270.95871 17000.0 281.050293 370000.0 283.029999 250000.0 285.009399 4200000.0 297.082306 700000.0 299.061401 4700000.0 303.019592 270000.0 308.025604 21000.0 322.079315 23000.0 324.985107 240000.0 326.96759 21000.0 339.037292 83000.0 341.01709 340000.0 342.996185 330000.0 343.03479 28000.0 344.97821 110000.0 355.069611 7200000.0 357.05011 48000.0 359.028107 4900000.0 371.100891 2200000.0 373.0802 510000.0 373.749908 18000.0 382.044189 52000.0 383.530914 17000.0 415.035614 90000.0 418.990997 32000.0 429.088287 2400000.0 445.118988 500000.0 447.099213 72000.0 447.347687 32000.0 503.105896 33000.0 632.49823 18000.0 642.608826 19000.0 725.985107 17000.0 END IONS BEGIN IONS PEPMASS=259.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal [IIN-based: Match] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489571 SCANS=491 131.048996 180000.0 159.044006 37000.0 161.059494 29000.0 189.054398 1200000.0 203.033707 19000.0 203.070007 76000.0 231.101303 210000.0 259.096405 30000.0 END IONS BEGIN IONS PEPMASS=299.089 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal [IIN-based on: CCMSLIB00004694778] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489572 SCANS=104 87.178398 12000.0 90.976501 23000.0 182.033997 12000.0 227.031296 1700000.0 228.039001 13000.0 299.088806 4300000.0 END IONS BEGIN IONS PEPMASS=294.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal [IIN-based on: CCMSLIB00004694778] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489573 SCANS=297 131.048904 26000.0 175.038605 25000.0 189.054398 580000.0 203.033401 38000.0 203.069901 37000.0 205.049301 300000.0 231.101303 420000.0 259.097107 12000.0 END IONS BEGIN IONS PEPMASS=776.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489574 SCANS=64 75.026199 41000.0 79.021103 9300.0 91.057297 1600000.0 93.036598 38000.0 114.073303 140000.0 149.044693 230000.0 167.055298 630000.0 190.071106 26000.0 207.031601 11000.0 221.083694 29000.0 223.063507 680000.0 225.042694 560000.0 227.022202 100000.0 229.001205 11000.0 239.094894 120000.0 266.998413 47000.0 268.977997 260000.0 281.050201 160000.0 283.030212 110000.0 285.009399 1400000.0 297.082306 160000.0 299.061401 2000000.0 303.019897 170000.0 308.025085 9200.0 322.077209 20000.0 324.985901 73000.0 339.038391 20000.0 341.016998 120000.0 342.996613 120000.0 344.976013 120000.0 355.069611 2100000.0 357.048187 17000.0 359.028107 1400000.0 371.100891 650000.0 373.080292 240000.0 382.044312 24000.0 415.036285 110000.0 429.088196 480000.0 445.11969 150000.0 447.100891 28000.0 447.345612 15000.0 503.105713 68000.0 END IONS BEGIN IONS PEPMASS=781.187 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435824] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489575 SCANS=238 91.057503 13000.0 91.831802 11000.0 124.964302 11000.0 135.931107 11000.0 191.654007 10000.0 225.042099 11000.0 357.071014 13000.0 358.070892 12000.0 781.186829 4800000.0 END IONS BEGIN IONS PEPMASS=557.094 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435817] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489576 SCANS=2191 80.947701 15000.0 90.976501 16000.0 158.964493 16000.0 216.921997 24000.0 226.950607 25000.0 557.093994 140000.0 END IONS BEGIN IONS PEPMASS=541.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489577 SCANS=2182 91.057198 24000.0 93.0541 15000.0 151.041199 12000.0 167.055206 40000.0 168.055099 22000.0 169.051605 33000.0 200.951996 12000.0 241.091797 9500.0 256.262512 30000.0 283.262604 9600.0 284.294403 11000.0 299.060486 16000.0 300.062012 33000.0 301.058899 97000.0 302.059113 100000.0 303.056885 56000.0 304.057709 34000.0 311.294403 26000.0 346.974792 9500.0 347.972992 18000.0 348.972809 14000.0 349.973114 10000.0 362.025696 10000.0 418.03421 9800.0 419.032806 9900.0 420.032104 26000.0 508.102692 11000.0 540.535706 35000.0 541.119812 1800000.0 541.535522 26000.0 END IONS BEGIN IONS PEPMASS=519.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435817] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489578 SCANS=1008 91.057198 59000.0 135.002808 13000.0 149.044693 45000.0 167.055099 120000.0 225.043106 17000.0 239.0952 26000.0 281.050201 26000.0 283.029694 32000.0 299.061188 330000.0 344.976013 69000.0 359.028198 29000.0 415.036804 23000.0 END IONS BEGIN IONS PEPMASS=447.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489579 SCANS=118 118.041702 27000.0 124.015602 11000.0 153.017502 22000.0 269.043488 54000.0 270.051697 500000.0 285.075195 13000000.0 447.126312 47000.0 END IONS BEGIN IONS PEPMASS=469.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone [IIN-based on: CCMSLIB00004718119] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489580 SCANS=256 307.057312 2200000.0 325.067993 24000.0 348.082886 16000.0 469.109894 740000.0 END IONS BEGIN IONS PEPMASS=537.394 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Didodecyl 3,3'-thiodipropionate [IIN-based on: CCMSLIB00003378404] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC INCHI=InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489581 SCANS=57 96.229797 15000.0 110.75 17000.0 128.936996 17000.0 166.486404 17000.0 192.082001 16000.0 202.308304 14000.0 207.216202 16000.0 282.277893 34000.0 287.094513 19000.0 363.837006 20000.0 369.208099 97000.0 537.394226 22000000.0 END IONS BEGIN IONS PEPMASS=515.412 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Didodecyl 3,3'-thiodipropionate [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC INCHI=InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489582 SCANS=353 85.101303 18000.0 87.0261 16000.0 89.005501 400000.0 115.021103 430000.0 143.016006 1300000.0 161.026306 75000.0 179.037292 9800.0 329.213806 68000.0 END IONS BEGIN IONS PEPMASS=532.438 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Didodecyl 3,3'-thiodipropionate [IIN-based on: CCMSLIB00003378404] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC INCHI=InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489583 SCANS=131 85.101196 14000.0 87.0261 9600.0 89.005501 310000.0 115.021103 400000.0 143.0159 1500000.0 161.026505 100000.0 179.037003 13000.0 329.214111 260000.0 515.414429 16000.0 END IONS BEGIN IONS PEPMASS=433.183 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=[5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate [IIN-based on: CCMSLIB00004701936] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C21H30O8/c1-7-21(5)8-15(29-20(27)12(3)14(24)10-23)16(13(4)19(26)28-6)18(25)17(21)11(2)9-22/h7,14-18,22-25H,1-4,8-10H2,5-6H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489584 SCANS=169 79.054199 20000.0 81.069901 35000.0 83.049004 9600.0 91.0541 32000.0 93.069801 43000.0 95.048897 12000.0 103.054001 37000.0 105.069702 43000.0 107.085503 17000.0 109.064598 16000.0 117.069504 38000.0 119.085403 94000.0 121.064598 20000.0 123.0439 52000.0 128.061798 12000.0 129.069595 42000.0 131.048904 21000.0 131.085297 87000.0 133.064804 18000.0 133.100906 28000.0 135.080307 66000.0 141.069595 39000.0 142.077499 32000.0 143.085297 270000.0 145.064804 27000.0 145.100998 54000.0 147.0802 58000.0 147.116699 9400.0 149.059204 14000.0 153.069397 11000.0 155.031204 98000.0 155.085297 110000.0 157.064301 11000.0 157.101105 90000.0 159.080002 36000.0 159.116196 21000.0 161.059601 18000.0 163.074905 17000.0 168.093002 100000.0 169.046997 15000.0 169.064301 12000.0 169.100906 17000.0 171.080307 68000.0 171.116501 48000.0 173.059097 13000.0 173.096405 30000.0 173.132202 91000.0 175.074997 12000.0 175.111893 19000.0 181.100906 12000.0 183.081299 13000.0 183.116501 600000.0 184.124298 14000.0 187.075302 24000.0 187.111206 19000.0 189.090897 10000.0 193.085007 14000.0 193.100998 28000.0 196.087997 13000.0 199.111603 16000.0 201.090195 18000.0 201.127106 230000.0 203.106293 45000.0 211.111496 140000.0 229.122101 150000.0 231.137405 12000.0 243.137604 56000.0 261.148407 37000.0 279.158813 170000.0 301.140594 2300000.0 433.1828 2100000.0 END IONS BEGIN IONS PEPMASS=411.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=[5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C21H30O8/c1-7-21(5)8-15(29-20(27)12(3)14(24)10-23)16(13(4)19(26)28-6)18(25)17(21)11(2)9-22/h7,14-18,22-25H,1-4,8-10H2,5-6H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489585 SCANS=360 79.054497 17000.0 81.069901 45000.0 91.0541 35000.0 93.069801 42000.0 95.048798 19000.0 95.085297 13000.0 103.054298 23000.0 105.069801 50000.0 107.085403 27000.0 109.064697 41000.0 117.069801 45000.0 119.085503 140000.0 121.064796 21000.0 121.1008 9100.0 123.043602 27000.0 128.061996 20000.0 129.069702 33000.0 131.048996 12000.0 131.085403 96000.0 133.064896 15000.0 133.100998 26000.0 135.080307 160000.0 141.069794 38000.0 142.077606 26000.0 143.085403 280000.0 145.064697 25000.0 145.100998 50000.0 147.080307 64000.0 149.059692 11000.0 153.069794 14000.0 155.085403 91000.0 156.093597 11000.0 157.101105 72000.0 159.080307 41000.0 159.116806 25000.0 161.059402 11000.0 161.0961 11000.0 163.075302 13000.0 168.093201 93000.0 169.101196 22000.0 171.080307 45000.0 171.116898 32000.0 173.059906 9700.0 173.096405 20000.0 173.132401 91000.0 175.110794 14000.0 181.101196 9600.0 183.116699 450000.0 185.095795 10000.0 187.075195 26000.0 187.111404 19000.0 193.085297 13000.0 193.101196 30000.0 196.088104 14000.0 199.111694 11000.0 201.0905 12000.0 201.127106 210000.0 203.106506 32000.0 211.111603 120000.0 229.122299 130000.0 243.138 45000.0 261.148895 31000.0 279.158997 70000.0 END IONS BEGIN IONS PEPMASS=637.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=9-methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489586 SCANS=210 81.033401 9000.0 85.028297 71000.0 97.028297 24000.0 109.028297 9000.0 127.038597 19000.0 298.046509 270000.0 313.07019 2700000.0 337.070099 9400.0 355.080597 64000.0 475.122711 2200000.0 END IONS BEGIN IONS PEPMASS=659.157 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=9-methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one [IIN-based on: CCMSLIB00004717613] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489587 SCANS=520 320.028992 14000.0 335.052185 180000.0 347.094513 37000.0 497.106506 22000.0 511.084595 14000.0 644.134521 12000.0 659.157593 1200000.0 END IONS BEGIN IONS PEPMASS=338.065 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=9-methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one [IIN-based on: CCMSLIB00004717613] [M+Ca]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C29H32O16/c1-38-27-18-14(6-15-26(27)42-10-41-15)39-8-13(19(18)31)11-2-4-12(5-3-11)43-29-25(37)23(35)21(33)17(45-29)9-40-28-24(36)22(34)20(32)16(7-30)44-28/h2-6,8,16-17,20-25,28-30,32-37H,7,9-10H2,1H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489588 SCANS=1497 313.069794 34000.0 338.1362 13000.0 338.170013 43000.0 END IONS BEGIN IONS PEPMASS=401.122 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one [IIN-based on: CCMSLIB00004692039] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489589 SCANS=571 105.069702 29000.0 115.054001 15000.0 117.069504 25000.0 129.069901 13000.0 131.048996 37000.0 145.064606 590000.0 147.080399 16000.0 157.064407 21000.0 159.0439 22000.0 161.059799 20000.0 173.059494 540000.0 175.039001 34000.0 188.046295 11000.0 189.054306 500000.0 191.070099 36000.0 201.054306 130000.0 203.069901 510000.0 219.065002 16000.0 229.049194 59000.0 247.059906 1100000.0 END IONS BEGIN IONS PEPMASS=418.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489590 SCANS=101 91.0541 11000.0 105.069702 49000.0 115.053497 27000.0 117.069603 42000.0 129.069397 27000.0 131.048798 51000.0 143.049103 13000.0 145.064606 1100000.0 147.080093 44000.0 157.064301 40000.0 159.043594 35000.0 161.059204 34000.0 171.043793 15000.0 173.059402 1200000.0 175.038605 62000.0 175.074799 18000.0 185.058899 9400.0 188.046204 16000.0 189.054306 1100000.0 191.070007 76000.0 201.054199 280000.0 203.069901 1500000.0 217.048996 15000.0 219.065002 54000.0 229.049301 140000.0 247.059799 4900000.0 401.12149 12000.0 END IONS BEGIN IONS PEPMASS=435.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H34O7/c1-12(10-22(6,27)19-14(3)18(28-9)15(4)20(26)29-19)17(25)13(2)11-23(7)21-24(8,31-21)16(5)30-23/h10-11,16-17,21,25,27H,1-9H3/b12-10+,13-11+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489591 SCANS=95 79.054298 38000.0 81.069901 83000.0 83.049301 27000.0 85.064796 520000.0 87.043999 16000.0 91.0541 43000.0 93.069801 160000.0 95.048897 45000.0 95.085403 360000.0 97.064697 280000.0 99.043999 16000.0 99.080299 100000.0 105.069702 110000.0 107.085403 87000.0 109.064697 280000.0 109.100998 97000.0 111.0802 75000.0 113.059502 13000.0 117.069603 24000.0 119.085403 230000.0 121.064598 14000.0 121.100998 370000.0 123.0802 120000.0 123.116798 17000.0 125.059502 97000.0 125.0961 26000.0 127.075203 1300000.0 129.069702 11000.0 130.077805 11000.0 131.085495 74000.0 133.064194 12000.0 133.100998 310000.0 135.0802 42000.0 135.116592 27000.0 136.088394 16000.0 137.059601 48000.0 137.085297 9000.0 137.095901 170000.0 139.075104 17000.0 140.046707 49000.0 141.054703 22000.0 141.090698 170000.0 143.085205 29000.0 144.093201 19000.0 145.100998 97000.0 147.079895 48000.0 147.116501 130000.0 149.095901 250000.0 149.132202 13000.0 151.075104 52000.0 151.111496 98000.0 152.082901 17000.0 153.054398 150000.0 153.090607 35000.0 155.070099 1800000.0 156.093201 17000.0 157.101105 51000.0 159.080505 13000.0 159.116592 170000.0 160.124405 18000.0 161.095901 110000.0 161.132294 150000.0 163.074799 11000.0 163.111404 24000.0 165.054398 74000.0 165.091202 26000.0 165.127396 17000.0 167.069504 19000.0 167.106903 15000.0 169.085693 250000.0 170.108704 77000.0 171.116501 95000.0 172.123795 13000.0 173.095306 21000.0 173.132706 14000.0 174.103607 17000.0 175.074997 14000.0 175.111496 80000.0 175.147705 35000.0 177.090607 25000.0 177.127106 48000.0 179.070404 26000.0 179.106293 75000.0 181.0858 49000.0 183.064697 47000.0 185.132202 220000.0 187.110992 20000.0 188.119095 59000.0 189.090698 21000.0 189.127106 150000.0 190.134598 21000.0 191.105896 9300.0 193.085495 33000.0 193.121704 11000.0 195.101105 32000.0 197.080597 3300000.0 198.088196 40000.0 199.110901 9400.0 201.126801 11000.0 203.108093 22000.0 203.142807 460000.0 205.084702 9400.0 205.122498 12000.0 207.101395 110000.0 207.119598 11000.0 207.1371 45000.0 209.132202 14000.0 211.095993 99000.0 213.126999 19000.0 217.121994 10000.0 219.101303 22000.0 221.116501 30000.0 221.151703 21000.0 223.1474 16000.0 225.110001 9700.0 227.1427 20000.0 231.137299 21000.0 233.116699 23000.0 234.124298 34000.0 237.127594 13000.0 238.132996 10000.0 239.1427 12000.0 245.117401 14000.0 247.132599 39000.0 248.139496 32000.0 249.148102 250000.0 251.142807 16000.0 253.159103 11000.0 255.137207 12000.0 261.147797 12000.0 263.161804 10000.0 269.153595 13000.0 273.147888 25000.0 275.127289 26000.0 275.16391 13000.0 283.168213 16000.0 285.147614 21000.0 287.163513 37000.0 291.158905 110000.0 299.164886 9900.0 301.178802 9700.0 303.158203 74000.0 305.174988 10000.0 313.178986 10000.0 315.194885 34000.0 329.173492 38000.0 339.196686 27000.0 345.169586 16000.0 347.184601 28000.0 357.205597 44000.0 399.2164 11000.0 447.344086 28000.0 END IONS BEGIN IONS PEPMASS=493.29 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00004714215] [M+ACN+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H34O7/c1-12(10-22(6,27)19-14(3)18(28-9)15(4)20(26)29-19)17(25)13(2)11-23(7)21-24(8,31-21)16(5)30-23/h10-11,16-17,21,25,27H,1-9H3/b12-10+,13-11+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489592 SCANS=255 89.0597 24000.0 133.085602 14000.0 505.399902 12000.0 END IONS BEGIN IONS PEPMASS=891.449 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00004714215] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H34O7/c1-12(10-22(6,27)19-14(3)18(28-9)15(4)20(26)29-19)17(25)13(2)11-23(7)21-24(8,31-21)16(5)30-23/h10-11,16-17,21,25,27H,1-9H3/b12-10+,13-11+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489593 SCANS=795 164.043701 12000.0 177.052002 23000.0 213.087708 12000.0 217.083893 9400.0 219.062805 32000.0 220.070206 32000.0 232.069504 9600.0 233.0784 54000.0 234.0867 17000.0 244.106796 12000.0 245.077499 19000.0 272.101715 26000.0 273.110199 9800.0 311.125092 18000.0 341.13559 10000.0 373.161804 39000.0 383.145111 27000.0 385.163391 9400.0 401.156494 32000.0 439.20871 28000.0 457.219086 3300000.0 903.559021 9100.0 END IONS BEGIN IONS PEPMASS=399.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00004714215] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H34O7/c1-12(10-22(6,27)19-14(3)18(28-9)15(4)20(26)29-19)17(25)13(2)11-23(7)21-24(8,31-21)16(5)30-23/h10-11,16-17,21,25,27H,1-9H3/b12-10+,13-11+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489594 SCANS=307 81.07 11000.0 93.069801 45000.0 95.049103 12000.0 97.064697 66000.0 105.069901 12000.0 109.064697 54000.0 119.085503 12000.0 123.0802 24000.0 125.0597 25000.0 131.085205 13000.0 133.101196 13000.0 140.046402 10000.0 141.090897 31000.0 145.101105 35000.0 147.080307 9100.0 147.116592 67000.0 153.054306 42000.0 155.070099 440000.0 157.100906 17000.0 159.116898 36000.0 161.095901 44000.0 161.132401 44000.0 165.054596 20000.0 169.0858 60000.0 170.108704 21000.0 171.116699 71000.0 172.1241 14000.0 175.111298 24000.0 181.085403 9900.0 185.132202 76000.0 187.111893 14000.0 188.119202 16000.0 189.127106 120000.0 190.134903 26000.0 197.080597 460000.0 203.142807 230000.0 207.101196 24000.0 211.095398 20000.0 247.132004 32000.0 275.127686 22000.0 315.195587 31000.0 339.194885 29000.0 357.206207 47000.0 381.20639 17000.0 399.215607 28000.0 END IONS BEGIN IONS PEPMASS=417.227 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00004714215] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C24H34O7/c1-12(10-22(6,27)19-14(3)18(28-9)15(4)20(26)29-19)17(25)13(2)11-23(7)21-24(8,31-21)16(5)30-23/h10-11,16-17,21,25,27H,1-9H3/b12-10+,13-11+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489595 SCANS=502 93.069801 21000.0 97.064796 39000.0 105.069801 11000.0 107.085297 13000.0 109.064697 23000.0 119.085403 22000.0 121.1008 13000.0 123.0802 13000.0 125.059502 14000.0 133.101196 28000.0 137.095901 39000.0 141.090698 15000.0 145.100906 15000.0 147.116699 24000.0 149.096298 9800.0 153.054901 23000.0 155.070007 170000.0 159.116592 22000.0 161.0961 22000.0 161.132202 22000.0 165.054504 9500.0 169.085403 21000.0 170.108597 15000.0 171.116898 15000.0 175.111893 14000.0 179.105804 13000.0 185.132202 40000.0 189.127197 35000.0 197.080505 190000.0 203.142807 110000.0 207.101501 9100.0 207.137604 33000.0 211.095795 31000.0 287.164001 12000.0 315.195587 10000.0 329.174896 19000.0 339.194702 11000.0 347.183289 14000.0 357.205109 13000.0 399.215607 15000.0 417.225891 20000.0 END IONS BEGIN IONS PEPMASS=269.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=7-Hydroxy-2'-methoxyflavone [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O INCHI=InChI=1S/C16H12O4/c1-19-14-5-3-2-4-12(14)16-9-13(18)11-7-6-10(17)8-15(11)20-16/h2-9,17H,1H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489596 SCANS=14 107.049103 42000.0 118.0411 55000.0 137.022995 22000.0 154.026093 31000.0 181.064194 10000.0 197.059692 14000.0 198.0672 9800.0 213.090698 180000.0 225.054092 10000.0 226.062393 49000.0 237.054306 120000.0 241.085495 15000.0 253.049301 84000.0 254.057098 250000.0 269.080505 5700000.0 END IONS BEGIN IONS PEPMASS=349.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Asterric acid [IIN-based on: CCMSLIB00003430142] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2C(=O)OC)O)OC)C(=O)O)O INCHI=InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489597 SCANS=772 227.069901 12000.0 228.041 18000.0 229.048904 17000.0 243.064697 30000.0 244.072906 26000.0 255.064896 38000.0 256.07251 67000.0 257.044006 59000.0 261.075409 11000.0 271.059814 140000.0 272.067596 830000.0 273.075409 14000.0 284.030914 30000.0 287.090912 830000.0 299.054596 1300000.0 331.080688 160000.0 END IONS BEGIN IONS PEPMASS=371.073 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Asterric acid [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2C(=O)OC)O)OC)C(=O)O)O INCHI=InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489598 SCANS=588 294.049408 33000.0 325.067688 210000.0 327.083191 11000.0 353.062592 24000.0 371.073212 840000.0 371.162292 31000.0 END IONS BEGIN IONS PEPMASS=578.354 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Destruxin A [IIN-based on: CCMSLIB00003183570] [M+H]+ 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9400.0 149.132401 20000.0 151.111496 85000.0 153.127197 11000.0 155.143005 18000.0 159.116592 12000.0 161.132095 23000.0 163.1474 20000.0 165.054504 17000.0 165.127396 15000.0 173.131805 9600.0 175.147705 18000.0 177.163498 50000.0 179.142593 38000.0 181.158493 12000.0 187.112198 9900.0 191.178802 23000.0 193.1586 11000.0 195.173904 38000.0 201.163803 31000.0 215.179504 13000.0 219.100906 22000.0 219.173996 93000.0 229.121399 24000.0 233.190094 9100.0 237.184601 240000.0 245.226593 15000.0 251.2005 18000.0 255.194305 24000.0 263.236389 14000.0 275.127808 9400.0 281.247192 32000.0 319.262909 34000.0 337.272614 27000.0 537.356323 11000.0 END IONS BEGIN IONS PEPMASS=1198.8 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Lasalocid [IIN-based on: CCMSLIB00003543980] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489644 SCANS=2576 109.101097 9100.0 113.095596 14000.0 133.101395 30000.0 137.132401 29000.0 141.090698 15000.0 147.116806 9800.0 151.111206 32000.0 161.132202 11000.0 177.163803 20000.0 191.178802 9000.0 195.174194 18000.0 201.163803 10000.0 219.174301 38000.0 237.184692 150000.0 255.195206 25000.0 281.246399 19000.0 319.263702 35000.0 337.273895 71000.0 555.36792 26000.0 573.373413 34000.0 END IONS BEGIN IONS PEPMASS=613.371 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Lasalocid [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489645 SCANS=29 359.255188 41000.0 377.265808 190000.0 559.34082 12000.0 577.350586 43000.0 595.357971 43000.0 613.370789 180000.0 END IONS BEGIN IONS PEPMASS=573.378 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Lasalocid [IIN-based on: CCMSLIB00003543980] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489646 SCANS=414 79.054298 12000.0 81.07 44000.0 83.049103 16000.0 83.085503 26000.0 85.064697 23000.0 91.054199 12000.0 93.069801 59000.0 95.085403 130000.0 97.064796 9700.0 97.100899 23000.0 99.0438 19000.0 99.080299 11000.0 101.0597 21000.0 105.069801 25000.0 107.085403 78000.0 109.100998 82000.0 111.0802 43000.0 111.116501 10000.0 113.095901 170000.0 119.085503 28000.0 121.064697 25000.0 121.100998 81000.0 123.080399 25000.0 123.1166 54000.0 125.096001 27000.0 127.111603 10000.0 129.090805 13000.0 131.085098 13000.0 133.100998 230000.0 135.079895 10000.0 135.116592 88000.0 137.0961 62000.0 137.132294 200000.0 139.111603 54000.0 141.090805 76000.0 145.100693 22000.0 147.080307 31000.0 147.116592 49000.0 149.095901 26000.0 149.132401 38000.0 151.111603 170000.0 151.147705 17000.0 153.127304 28000.0 155.1427 63000.0 159.116302 37000.0 161.095901 19000.0 161.132294 68000.0 163.074905 24000.0 163.111496 17000.0 163.147995 65000.0 165.054398 49000.0 165.127304 48000.0 167.142899 18000.0 173.095505 22000.0 173.132095 25000.0 175.111801 26000.0 175.147705 57000.0 177.127899 20000.0 177.163498 110000.0 179.1427 84000.0 181.158798 25000.0 183.137894 18000.0 187.075104 10000.0 187.111603 34000.0 187.147797 9200.0 189.1633 12000.0 191.106598 29000.0 191.179306 33000.0 193.158493 27000.0 195.173996 90000.0 201.0905 21000.0 201.126602 10000.0 201.163605 82000.0 203.1427 23000.0 205.085907 22000.0 211.111603 17000.0 213.126801 23000.0 215.178299 28000.0 219.101395 69000.0 219.174103 230000.0 221.153397 11000.0 229.122101 76000.0 231.138199 17000.0 233.190399 29000.0 237.184601 510000.0 245.225906 39000.0 247.132706 38000.0 251.199707 45000.0 255.194901 13000.0 257.117096 35000.0 261.221008 16000.0 263.236206 41000.0 275.127197 36000.0 279.231415 27000.0 281.15329 11000.0 281.247498 63000.0 289.21521 11000.0 299.162994 9100.0 301.178711 11000.0 301.251709 19000.0 319.262787 93000.0 337.27301 44000.0 353.212891 9900.0 519.347473 12000.0 537.354492 23000.0 555.370178 12000.0 END IONS BEGIN IONS PEPMASS=635.351 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20191007_salt_addition_IIN_paper_settings.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Lasalocid [IIN-based on: CCMSLIB00003543980] [M-H+2Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O INCHI=InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489647 SCANS=558 90.976501 140000.0 158.963806 170000.0 226.951096 290000.0 259.092987 13000.0 281.075592 170000.0 362.926392 34000.0 375.250488 63000.0 377.265686 1700000.0 399.247589 260000.0 417.257904 17000.0 617.34137 38000.0 635.131775 110000.0 635.352112 1100000.0 END IONS BEGIN IONS PEPMASS=459.277 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489648 SCANS=551 81.07 1800.0 84.080597 2300.0 84.592598 1600.0 86.096001 18000.0 87.043602 49000.0 89.059196 700000.0 91.074898 4400.0 95.048798 3200.0 105.104202 1900.0 107.069603 20000.0 117.089996 7700.0 130.085495 9300.0 131.069504 19000.0 133.085098 430000.0 151.074295 3700.0 151.095993 2600.0 175.0952 6900.0 177.111099 83000.0 185.163696 4400.0 195.121902 2000.0 197.126694 2300.0 204.939407 1900.0 213.160095 1900.0 221.137299 8100.0 239.147202 3500.0 256.066895 2000.0 263.137695 2500.0 283.173889 6000.0 327.200806 2300.0 359.088104 2000.0 377.045898 2200.0 415.252014 6900.0 447.344604 5800.0 459.281189 14000.0 END IONS BEGIN IONS PEPMASS=476.303 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489649 SCANS=477 81.069099 1800.0 84.0802 3300.0 86.096001 8300.0 87.043602 32000.0 89.059196 380000.0 91.054001 2000.0 95.0485 3100.0 97.063797 3100.0 99.043503 3500.0 107.069603 11000.0 117.090202 3700.0 120.080002 5800.0 121.100304 2000.0 130.085602 5000.0 130.549606 1700.0 131.069702 14000.0 133.085098 290000.0 136.074402 2800.0 137.312607 1700.0 139.380096 2100.0 142.566696 2100.0 157.768906 2000.0 175.0952 7200.0 177.110992 82000.0 179.127396 1800.0 219.120499 2400.0 221.136703 10000.0 239.147003 4500.0 265.162689 1900.0 269.713196 1900.0 283.173309 8600.0 309.187592 3000.0 327.198486 7300.0 353.215515 2700.0 371.225708 6000.0 415.250305 10000.0 447.341888 3100.0 458.283997 3200.0 459.277008 72000.0 476.249908 5700.0 476.310211 2500.0 END IONS BEGIN IONS PEPMASS=481.259 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489650 SCANS=574 77.511497 1800.0 84.043602 2600.0 84.080101 4700.0 86.095901 9300.0 87.384598 2100.0 99.840202 2400.0 109.0644 2600.0 120.080101 3600.0 152.1418 5600.0 209.477402 2400.0 349.177307 2200.0 393.206207 3500.0 481.258911 3000000.0 END IONS BEGIN IONS PEPMASS=503.303 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489651 SCANS=578 81.032997 2800.0 81.069901 2500.0 86.095703 6700.0 86.672302 2000.0 87.043602 90000.0 89.059196 920000.0 91.0746 5400.0 93.069603 4100.0 95.085197 2400.0 99.043098 3500.0 107.069702 21000.0 107.084999 3200.0 109.064499 3200.0 109.100304 4300.0 113.059303 2500.0 117.090302 11000.0 119.0849 4500.0 130.085098 10000.0 131.069305 32000.0 133.085007 560000.0 135.1008 4300.0 137.058395 2400.0 137.095093 2700.0 141.069504 2100.0 151.096603 4200.0 151.699295 2100.0 168.100906 5700.0 174.695496 2600.0 175.095596 12000.0 177.110992 130000.0 179.126801 4200.0 181.084595 3800.0 192.623596 2300.0 207.137207 3800.0 221.136505 12000.0 223.151794 2300.0 239.1465 6300.0 241.593094 2300.0 255.158401 3600.0 283.173004 9200.0 320.936707 2100.0 327.198395 5600.0 336.251312 5900.0 431.2388 2900.0 447.340912 4000.0 449.251495 2500.0 503.238586 3500.0 503.309113 16000.0 503.394012 4900.0 END IONS BEGIN IONS PEPMASS=525.285 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135327] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489652 SCANS=590 75.055901 2100.0 86.095802 3700.0 87.124702 1700.0 91.298401 1800.0 93.069 1900.0 93.665398 1900.0 95.048897 3200.0 95.085098 2800.0 96.080597 2100.0 120.080002 4000.0 151.260696 2200.0 160.317505 3900.0 163.110992 3000.0 167.960297 2300.0 198.1483 4300.0 216.157898 2400.0 243.492996 2300.0 274.973785 2100.0 305.332397 2100.0 472.96579 2200.0 493.217712 4400.0 525.284729 2300000.0 END IONS BEGIN IONS PEPMASS=520.329 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135327] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489653 SCANS=479 83.048599 2900.0 84.080498 2300.0 86.096001 9600.0 87.043602 96000.0 89.059196 890000.0 91.074699 4100.0 93.069504 3000.0 99.043503 4200.0 101.059196 21000.0 103.0383 13000.0 107.069702 29000.0 113.058998 3300.0 117.090202 9200.0 119.069504 3200.0 120.0802 4300.0 121.099701 2000.0 129.101196 2600.0 130.085495 9900.0 131.069397 34000.0 133.085098 640000.0 135.100494 4900.0 139.074295 3000.0 145.084793 6500.0 148.511307 2100.0 151.0961 5000.0 163.095703 3900.0 175.095596 20000.0 177.111099 190000.0 219.121506 5300.0 220.108002 2600.0 221.137207 30000.0 223.152496 2600.0 225.213196 2300.0 239.1474 11000.0 265.161987 6000.0 283.174103 23000.0 309.188385 7100.0 327.199799 9400.0 353.2146 6900.0 371.22641 4100.0 401.06369 2200.0 415.252991 10000.0 447.343292 3800.0 459.276306 15000.0 503.303101 110000.0 520.278198 9200.0 520.335327 8100.0 520.941223 2900.0 END IONS BEGIN IONS PEPMASS=803.537 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 [IIN-based on: CCMSLIB00003136650] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489654 SCANS=47123 78.097397 2500.0 81.069603 3000.0 84.837601 3100.0 104.1063 41000.0 105.109901 6900.0 132.091202 2700.0 132.101105 9600.0 146.670898 2400.0 166.198898 2800.0 171.004303 23000.0 189.014206 29000.0 213.514999 3000.0 301.138885 120000.0 413.263397 1200000.0 443.626312 3300.0 450.845703 2800.0 454.290314 20000.0 803.626526 52000.0 END IONS BEGIN IONS PEPMASS=413.264 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 [IIN-based on: CCMSLIB00003136650] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489655 SCANS=54 79.126801 1400.0 81.069504 2500.0 81.847397 1600.0 83.085197 1900.0 89.070396 1600.0 93.069298 2500.0 95.084801 2000.0 101.331001 1500.0 102.293999 1600.0 105.069397 1500.0 107.084999 2200.0 109.100304 4100.0 123.0411 3800.0 145.099792 1600.0 157.9729 1800.0 171.004105 2300.0 189.014893 1700.0 209.076401 3500.0 254.075394 1500.0 301.138794 8100.0 303.1315 2800.0 319.256989 2000.0 349.268707 5700.0 372.162903 6300.0 395.327393 1900.0 413.178894 1800.0 413.263 48000.0 413.328308 6600.0 END IONS BEGIN IONS PEPMASS=391.282 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489656 SCANS=2813 76.030502 2400.0 79.271202 2300.0 81.069298 3800.0 83.085197 2900.0 85.187302 2000.0 93.032997 8300.0 95.084801 4100.0 97.1007 2700.0 107.084702 2900.0 109.100403 5000.0 111.043098 7300.0 113.131599 26000.0 121.027603 52000.0 121.038498 6700.0 121.099602 2500.0 149.022293 6600000.0 165.4617 2500.0 167.0327 720000.0 190.048294 46000.0 279.159088 14000.0 391.205902 190000.0 391.318695 14000.0 END IONS BEGIN IONS PEPMASS=707.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489657 SCANS=28 75.025803 2600.0 80.478302 2300.0 87.043198 2700.0 89.059196 4700.0 91.056801 25000.0 92.055603 2900.0 93.053497 6300.0 149.094803 3800.0 161.094604 3400.0 167.054398 6700.0 197.662201 2700.0 210.973999 2700.0 223.061996 5200.0 224.063004 3500.0 225.040894 5100.0 225.060104 7000.0 232.862793 2600.0 286.005005 5100.0 287.00531 8800.0 288.007507 4900.0 300.060394 4800.0 301.057495 7500.0 302.058411 5800.0 356.069 4500.0 357.067291 9600.0 358.065613 14000.0 359.066895 6800.0 360.023712 4300.0 360.064911 4500.0 361.022888 12000.0 362.024689 9900.0 363.022308 3100.0 371.162903 2900.0 375.248688 6200.0 432.086487 6400.0 433.084503 3900.0 495.261902 3500.0 496.263702 5100.0 608.391479 5000.0 664.451477 3800.0 707.164124 1500000.0 707.480591 71000.0 END IONS BEGIN IONS PEPMASS=667.172 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435815] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489658 SCANS=1175 85.064598 2100.0 90.976097 2400.0 91.0569 32000.0 114.0728 5000.0 120.4953 2400.0 142.937698 2700.0 164.920303 4300.0 167.054504 16000.0 171.013199 3200.0 198.9935 3000.0 210.807907 3000.0 221.083694 2900.0 225.041306 12000.0 225.823807 2300.0 226.950104 4000.0 239.093903 7000.0 253.178696 5600.0 285.009399 6300.0 299.060089 8100.0 303.017395 3300.0 331.223785 8000.0 342.993896 7600.0 355.069214 8100.0 359.026489 50000.0 359.216705 3900.0 375.250397 6900.0 389.229095 3700.0 418.9953 3000.0 419.276703 3600.0 429.086914 11000.0 472.694489 2300.0 479.167297 2600.0 667.452698 150000.0 END IONS BEGIN IONS PEPMASS=702.209 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435815] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489659 SCANS=20 75.025902 4000.0 77.010002 2600.0 90.975998 14000.0 91.056801 210000.0 92.056396 2500.0 93.036003 5300.0 93.053703 3000.0 114.072601 24000.0 118.915497 2500.0 121.634903 2500.0 149.044006 16000.0 158.962997 20000.0 167.054306 62000.0 167.067795 4300.0 207.030701 2900.0 223.062302 110000.0 224.0625 3400.0 225.041397 70000.0 225.062393 5300.0 226.950195 33000.0 227.020706 15000.0 227.039795 2800.0 239.093399 9900.0 266.997192 5000.0 268.976807 24000.0 281.049713 11000.0 283.028412 9800.0 285.007812 130000.0 286.006989 6200.0 287.006287 14000.0 297.080811 20000.0 299.059509 160000.0 300.060486 12000.0 301.058502 14000.0 303.018097 32000.0 322.7052 2700.0 324.984192 5700.0 339.036285 4300.0 341.0159 5700.0 342.993286 14000.0 344.972595 3700.0 355.067688 230000.0 356.067993 13000.0 357.066315 29000.0 359.026093 160000.0 360.026611 8000.0 361.023193 18000.0 362.925293 5500.0 371.098907 69000.0 372.100708 5000.0 373.077087 44000.0 374.079712 3500.0 375.07489 4200.0 382.042603 6200.0 402.9841 2700.0 429.085999 66000.0 431.084595 6100.0 445.116486 18000.0 447.097107 4100.0 503.101288 4100.0 519.297729 2800.0 538.65271 3200.0 634.40509 8300.0 END IONS BEGIN IONS PEPMASS=393.225 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based on: CCMSLIB00004680136] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489660 SCANS=4143 77.037697 3800.0 78.287598 2700.0 79.053398 10000.0 81.069603 18000.0 83.048302 5900.0 84.079803 10000.0 85.027603 4300.0 85.064301 41000.0 86.095398 4300.0 87.043098 11000.0 88.074699 3500.0 89.059196 41000.0 90.061501 2400.0 91.053398 45000.0 93.069298 72000.0 93.558701 8300.0 95.0485 28000.0 95.084198 10000.0 96.079803 5400.0 97.063599 7500.0 98.058899 2800.0 98.286201 3200.0 99.043198 4200.0 101.0588 3400.0 103.037598 11000.0 105.069199 52000.0 107.047501 4600.0 107.084801 260000.0 109.063797 23000.0 109.100403 45000.0 110.094902 3800.0 111.042702 7300.0 111.079102 4000.0 112.074501 8000.0 113.058701 4500.0 114.090599 17000.0 117.068298 5500.0 119.047897 4500.0 119.077599 3300.0 119.084503 32000.0 120.079803 3600.0 121.056999 2500.0 121.064003 32000.0 121.099899 7400.0 123.042999 12000.0 123.0793 8100.0 123.1157 12000.0 125.058296 7000.0 131.084 5900.0 131.116394 13000.0 133.063904 4000.0 133.085693 19000.0 133.100204 200000.0 135.115906 840000.0 136.073502 3400.0 137.059204 17000.0 137.095398 29000.0 137.584702 3800.0 139.073395 3400.0 141.053299 4600.0 142.084595 5400.0 143.084305 6400.0 147.0802 4000.0 147.111206 7700.0 150.025696 4900.0 151.074402 7000.0 151.110504 42000.0 154.121002 3500.0 155.068893 5100.0 159.078995 4500.0 161.095001 290000.0 163.111206 6500.0 167.105499 6000.0 175.110703 5100.0 176.107605 3800.0 177.110794 3900.0 179.105392 1500000.0 184.787292 3400.0 190.615295 3900.0 197.115799 11000000.0 199.179596 4800.0 205.084106 3300.0 207.053207 6000.0 215.127701 8100.0 215.175095 8500.0 233.069305 6100.0 234.166794 4000.0 238.143494 12000.0 242.173004 5200.0 248.146606 4100.0 260.164001 4800.0 270.169891 4600.0 277.094604 4800.0 292.175201 9100.0 336.201813 9800.0 337.208191 3600.0 353.228699 4700.0 366.216003 5400.0 370.170898 26000.0 374.716309 5400.0 375.218689 35000.0 375.727112 7300.0 380.230499 12000.0 384.2258 56000.0 384.729614 12000.0 392.729797 9800.0 393.233307 120000.0 393.314697 11000.0 393.734192 15000.0 424.256195 5300.0 447.344696 38000.0 448.355194 13000.0 449.360413 4100.0 463.255402 4300.0 488.303589 8200.0 574.34668 4000.0 618.357727 3300.0 END IONS BEGIN IONS PEPMASS=197.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489661 SCANS=16084 77.037804 38000.0 78.045998 5000.0 79.053596 230000.0 81.032898 10000.0 81.069298 210000.0 83.048599 54000.0 83.0849 18000.0 84.080299 9600.0 85.027901 7600.0 85.064102 54000.0 85.1007 6800.0 87.043297 17000.0 88.111504 5900.0 91.053398 710000.0 91.864899 4700.0 92.061302 7000.0 93.069 1700000.0 94.076797 15000.0 95.048302 520000.0 95.084602 140000.0 97.063904 35000.0 99.043098 14000.0 99.0793 6500.0 103.052902 34000.0 104.061203 6700.0 105.0327 12000.0 105.0439 12000.0 105.069 1100000.0 106.075699 4600.0 107.047997 43000.0 107.084503 6200000.0 109.027603 7500.0 109.063698 360000.0 109.100197 520000.0 111.042999 39000.0 111.0793 39000.0 112.075104 7300.0 113.058701 62000.0 113.9627 6400.0 114.090103 3800.0 115.052597 23000.0 116.0606 5000.0 117.068497 45000.0 118.076599 17000.0 119.047997 96000.0 119.0606 18000.0 119.084396 690000.0 120.091904 31000.0 121.063698 710000.0 121.099998 64000.0 123.0429 290000.0 123.052002 6800.0 123.070801 6500.0 123.0793 84000.0 123.1157 250000.0 124.0513 4600.0 125.058601 41000.0 125.094902 21000.0 127.073799 8300.0 127.110397 9300.0 128.061096 23000.0 129.068405 4500.0 131.048004 5500.0 131.084305 99000.0 132.056305 6200.0 133.100006 5700000.0 135.080399 140000.0 135.115494 9300000.0 137.058395 290000.0 137.094696 610000.0 137.116501 5200.0 139.073807 38000.0 139.110703 4600.0 141.053299 63000.0 143.084106 110000.0 146.071304 67000.0 147.078705 16000.0 147.089203 6700.0 149.094604 16000.0 151.074799 41000.0 151.110397 810000.0 153.089203 13000.0 155.068695 14000.0 155.105194 88000.0 159.079895 8900.0 161.094696 4700000.0 164.081894 12000.0 165.089798 26000.0 167.105499 40000.0 179.104996 15000000.0 188.152695 7700.0 190.083099 3700.0 197.115295 14000000.0 214.141006 4600.0 END IONS BEGIN IONS PEPMASS=219.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based on: CCMSLIB00004680136] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489662 SCANS=5667 81.033096 31000.0 81.069397 3200.0 85.028 34000.0 85.033203 1900.0 85.064301 2600.0 87.043503 14000.0 91.053802 2100.0 93.069397 3200.0 95.048401 4700.0 95.084503 1800.0 97.027802 32000.0 97.734802 1300.0 99.037399 2300.0 99.043404 29000.0 100.111 1400.0 101.058899 2800.0 103.038597 2100.0 105.069298 5300.0 107.085098 4400.0 109.027702 100000.0 109.063904 3100.0 109.100502 2500.0 111.043297 8900.0 113.058998 13000.0 113.963097 2900.0 115.038399 2000.0 117.069397 2300.0 119.084503 3900.0 121.064301 2300.0 121.100502 2800.0 123.042801 1400.0 127.038101 41000.0 128.106094 1700.0 131.084793 3400.0 133.100204 3300.0 135.079407 2300.0 137.058594 2200.0 139.038101 2700.0 141.053604 12000.0 141.957596 3300.0 142.106796 1500.0 145.048492 7100.0 145.100006 5500.0 146.960205 1600.0 149.095505 2000.0 155.085205 1700.0 159.064301 23000.0 159.078796 3700.0 159.115707 6800.0 159.968704 1900.0 161.059006 1600.0 161.095001 3400.0 163.074097 2800.0 172.951401 3100.0 173.094406 2300.0 173.131195 3000.0 176.9702 3400.0 177.090302 3100.0 177.126205 2100.0 177.972595 6100.0 191.104706 2200.0 191.142105 1900.0 194.981201 2100.0 201.089005 2500.0 201.126099 2800.0 201.162201 1700.0 219.0979 220000.0 219.136398 16000.0 219.172897 5700.0 219.191193 4500.0 219.2117 2700.0 233.762604 1700.0 237.108994 9200.0 END IONS BEGIN IONS PEPMASS=179.105 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based on: CCMSLIB00004680136] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489663 SCANS=3185 77.0383 3700.0 79.053902 28000.0 80.061699 2900.0 81.069504 44000.0 83.048698 7300.0 88.968002 13000.0 90.947098 4100.0 91.053596 110000.0 93.069298 230000.0 94.077003 4300.0 95.012199 2900.0 95.048599 73000.0 95.0849 32000.0 97.064201 4700.0 97.9907 130000.0 103.053299 6700.0 104.535004 5200.0 105.032997 4900.0 105.045197 4900.0 105.069199 240000.0 106.016899 7700.0 106.0644 2600.0 106.977997 2500.0 107.048401 9400.0 107.0849 580000.0 108.013802 3200.0 109.027802 3900.0 109.064102 57000.0 109.100601 62000.0 111.043198 5100.0 111.9832 4500.0 113.962799 24000.0 114.031998 3400.0 114.050697 40000.0 115.022102 27000.0 115.053398 8700.0 116.001099 86000.0 116.552803 3700.0 116.971298 11000.0 117.069199 9900.0 117.524597 12000.0 118.076599 5200.0 119.048302 36000.0 119.084801 110000.0 119.522202 5500.0 120.092598 4000.0 121.064003 110000.0 121.100403 46000.0 121.441704 2100.0 122.071999 3100.0 123.043602 40000.0 123.055901 13000.0 123.079597 190000.0 123.115898 43000.0 124.027298 4900.0 125.058899 7300.0 125.558502 62000.0 126.529999 18000.0 127.040199 44000.0 127.048798 3700.0 128.061203 10000.0 128.949799 55000.0 128.959396 3200.0 130.506104 2300.0 131.048294 3000.0 131.084595 24000.0 131.973404 11000.0 133.064407 36000.0 133.100296 1300000.0 133.537704 3000.0 134.011307 9900.0 134.059097 14000.0 134.103806 2300.0 134.516403 2900.0 134.563202 4300.0 135.079498 28000.0 135.115997 100000.0 135.515305 2900.0 136.045395 170000.0 137.058502 50000.0 137.0952 81000.0 137.131699 35000.0 138.037903 3200.0 138.547806 29000.0 139.017105 7100.0 139.987198 9900.0 143.084793 22000.0 145.050598 11000.0 146.071594 16000.0 146.960403 46000.0 147.079407 8900.0 147.553299 96000.0 149.058807 2800.0 150.056305 5100.0 151.074295 24000.0 151.110794 82000.0 154.989304 3300.0 155.973801 5300.0 156.558502 67000.0 159.061005 19000.0 160.003693 2900.0 161.095093 760000.0 162.053802 4600.0 164.038696 4400.0 164.081406 4200.0 165.563904 3700.0 168.065903 6700.0 169.976196 9100.0 179.063202 78000.0 179.105301 3000000.0 179.160995 96000.0 END IONS BEGIN IONS PEPMASS=161.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Loliolide [IIN-based on: CCMSLIB00004680136] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(CC(CC2(C1=CC(=O)O2)C)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489664 SCANS=5718 79.053802 3100.0 81.069397 2900.0 83.048599 1500.0 83.084999 1600.0 85.027901 1600.0 89.8722 1000.0 91.053703 12000.0 92.0839 1100.0 93.069199 4200.0 97.007103 1500.0 97.064201 1400.0 103.053398 1700.0 105.069199 49000.0 107.084801 5200.0 109.418098 1100.0 115.053596 2500.0 115.074898 1000.0 117.069099 3900.0 119.084702 13000.0 119.956299 4600.0 121.063004 1200.0 125.095398 2000.0 128.060898 3800.0 128.950195 1900.0 129.037506 3100.0 129.554001 6100.0 130.329803 1200.0 131.084503 5600.0 133.064102 16000.0 133.100296 81000.0 137.966507 1700.0 137.985703 4400.0 138.033203 6800.0 138.042496 2000.0 138.558701 7400.0 140.5457 1400.0 143.069305 1700.0 143.0849 8500.0 146.071594 5000.0 147.563507 3400.0 161.059006 9700.0 161.068207 1700.0 161.0952 77000.0 161.130905 8500.0 170.047501 3600.0 END IONS BEGIN IONS PEPMASS=684.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435816] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489665 SCANS=97 75.025703 210000.0 79.020699 37000.0 79.685997 13000.0 91.056702 6200000.0 93.036003 130000.0 95.304901 12000.0 96.994301 21000.0 109.067299 24000.0 109.142899 13000.0 114.072502 460000.0 116.051498 14000.0 129.9543 14000.0 133.0103 20000.0 147.065506 23000.0 147.621994 13000.0 149.043701 1200000.0 167.054199 3600000.0 169.033707 27000.0 169.059006 17000.0 190.070602 82000.0 206.057098 13000.0 207.030899 52000.0 221.082703 870000.0 223.061996 430000.0 223.083801 27000.0 225.041306 3600000.0 225.679703 15000.0 227.020493 580000.0 228.999802 43000.0 239.093201 4200000.0 266.996307 110000.0 268.976501 520000.0 281.048096 160000.0 283.028412 170000.0 285.007599 2600000.0 295.101105 340000.0 299.059509 2400000.0 303.017303 180000.0 308.021393 20000.0 313.111511 130000.0 324.983795 510000.0 326.962799 30000.0 339.035187 70000.0 341.014709 610000.0 342.99469 1000000.0 344.973907 210000.0 355.067413 3800000.0 357.046906 56000.0 359.025909 10000000.0 361.029999 16000.0 369.118713 20000.0 371.099304 63000.0 373.077789 360000.0 382.041687 150000.0 400.980804 220000.0 402.960388 61000.0 413.05481 19000.0 415.0336 130000.0 418.992188 1000000.0 429.085602 5300000.0 445.116486 77000.0 447.096191 230000.0 447.342896 53000.0 474.998596 150000.0 489.052887 150000.0 493.014191 28000.0 563.07019 25000.0 684.197998 190000.0 END IONS BEGIN IONS PEPMASS=689.153 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489666 SCANS=1755 75.043503 11000.0 91.056801 130000.0 91.863899 3700.0 92.055496 18000.0 92.0606 8400.0 93.053703 37000.0 94.0569 2400.0 112.725197 2600.0 114.072701 17000.0 114.708801 2900.0 116.069397 5700.0 134.549698 2700.0 149.043701 9200.0 151.041107 7100.0 167.054703 34000.0 168.054596 12000.0 169.050598 25000.0 170.054092 4400.0 190.650604 2900.0 221.082596 4800.0 222.0849 3900.0 223.080399 8200.0 225.041199 25000.0 226.043304 16000.0 227.019302 4800.0 227.038803 28000.0 228.040405 12000.0 229.037796 3700.0 239.093307 26000.0 240.094803 21000.0 241.090897 35000.0 242.092194 12000.0 243.089203 4400.0 270.974701 4800.0 271.974792 4000.0 285.007507 8000.0 286.007904 13000.0 287.0047 21000.0 288.006104 8900.0 289.003693 4900.0 292.602112 3100.0 299.059509 7600.0 300.060211 12000.0 301.056702 18000.0 302.058197 13000.0 303.055206 8900.0 305.0159 3700.0 326.980408 3600.0 344.994385 6100.0 345.994293 3800.0 346.992615 4700.0 347.537811 3300.0 355.068787 4200.0 356.067596 8900.0 357.065796 22000.0 358.065186 23000.0 359.022797 13000.0 359.064789 15000.0 360.026611 31000.0 360.065186 7800.0 361.024506 72000.0 362.024902 76000.0 363.022491 43000.0 364.022095 26000.0 375.075287 3800.0 376.077606 5200.0 420.98941 5400.0 421.989502 4000.0 422.990295 7300.0 423.98999 5600.0 430.085785 6700.0 431.085205 21000.0 432.084595 41000.0 433.083191 33000.0 434.082001 26000.0 447.343597 3000.0 449.099701 4400.0 450.095093 4300.0 452.094696 4600.0 674.130981 3800.0 689.154114 1800000.0 END IONS BEGIN IONS PEPMASS=705.127 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435816] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489667 SCANS=1864 75.910103 2300.0 81.945099 2300.0 90.9758 6900.0 158.962906 6600.0 171.675995 2900.0 195.326294 2100.0 226.949997 15000.0 253.344498 2400.0 705.127075 95000.0 705.459412 7700.0 END IONS BEGIN IONS PEPMASS=294.153 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=0055_Triethylcitrate [IIN-based on: CCMSLIB00000579680] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC INCHI="InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489668 SCANS=5199 81.033096 1700.0 81.069397 3500.0 83.0485 2900.0 84.0802 2800.0 85.0644 8200.0 87.007202 6700.0 87.080002 5600.0 93.068802 2500.0 95.048401 2300.0 95.084801 3800.0 99.043404 2100.0 102.090599 2900.0 105.010498 3800.0 105.017502 78000.0 105.069 2500.0 107.0849 4100.0 109.100403 3300.0 110.103897 2500.0 111.006401 12000.0 115.038002 28000.0 119.084801 2400.0 121.1007 1900.0 125.059601 4500.0 125.0952 2000.0 129.017303 120000.0 130.003906 1700.0 133.048599 210000.0 133.099792 2700.0 135.0793 2400.0 135.362198 2400.0 137.094498 2100.0 139.001602 40000.0 145.099792 2600.0 145.120804 2600.0 149.095703 2500.0 157.014008 41000.0 157.048492 2300000.0 165.000198 2200.0 167.032806 7900.0 175.059006 2100.0 182.080399 3300.0 182.115707 2300.0 185.042999 37000.0 203.089905 480000.0 208.983093 4300.0 213.074295 31000.0 220.623398 2300.0 221.181305 2300.0 231.084198 4900.0 252.971893 6100.0 264.230804 2900.0 265.233887 2800.0 276.164795 2400.0 276.198395 2100.0 277.125397 27000.0 285.183685 2200.0 294.167206 8300.0 294.201691 5400.0 294.241486 3700.0 305.211609 2000.0 311.245789 2000.0 END IONS BEGIN IONS PEPMASS=299.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=0055_Triethylcitrate [IIN-based on: CCMSLIB00000579680] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC INCHI="InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489669 SCANS=1165 79.053902 35000.0 81.033302 3000.0 81.069504 35000.0 83.048897 7600.0 83.085197 5500.0 85.064301 13000.0 91.053596 41000.0 91.926697 2300.0 92.0961 2700.0 92.101501 2400.0 93.069298 72000.0 93.4646 2600.0 95.0485 11000.0 95.0849 34000.0 97.064201 18000.0 99.0438 4200.0 99.079903 3000.0 100.111099 3500.0 101.059196 5400.0 105.069199 29000.0 107.048698 2800.0 107.084801 32000.0 109.064102 13000.0 109.100197 21000.0 111.079697 5200.0 111.418602 2400.0 113.059097 3200.0 115.053497 6400.0 116.061699 3400.0 117.069099 60000.0 117.076897 4600.0 119.084702 56000.0 121.064003 6600.0 121.100304 40000.0 123.079697 10000.0 123.115997 6400.0 125.059097 3300.0 125.0942 3000.0 127.0746 6900.0 128.061096 8900.0 129.069 59000.0 129.076904 2400.0 131.084702 50000.0 133.063995 7600.0 133.100204 30000.0 135.079407 27000.0 135.115906 6200.0 137.085602 3000.0 137.094299 11000.0 141.068893 11000.0 141.113297 2600.0 142.076996 10000.0 143.084595 79000.0 145.063797 4000.0 145.100204 99000.0 147.079605 9000.0 147.115707 32000.0 149.095398 10000.0 149.130997 3000.0 151.075302 3100.0 151.110901 2700.0 153.089996 4400.0 155.084396 20000.0 156.0923 4200.0 157.100204 160000.0 158.108002 2700.0 159.079498 9000.0 159.115799 70000.0 161.095093 18000.0 161.132004 3700.0 163.110504 10000.0 163.681702 3500.0 165.015305 3700.0 165.126297 3100.0 167.070206 2400.0 167.084305 6800.0 168.091095 2800.0 169.100006 39000.0 170.107605 4100.0 171.115707 63000.0 172.123199 37000.0 173.0952 15000.0 173.131195 19000.0 175.110504 7400.0 177.090607 3200.0 177.126205 3500.0 179.030197 14000.0 179.084702 3200.0 179.105499 6500.0 181.099701 8500.0 183.115707 34000.0 185.095505 4200.0 185.131195 82000.0 187.110001 13000.0 187.147095 7300.0 189.0914 2800.0 189.126404 11000.0 191.106201 3200.0 193.100296 6900.0 195.115097 12000.0 197.040207 4300.0 197.094696 5700.0 197.131302 41000.0 199.111206 11000.0 199.146698 33000.0 201.126099 36000.0 203.105606 5400.0 203.141693 7600.0 205.120499 3700.0 207.115707 17000.0 207.135605 5800.0 209.131607 6300.0 211.056305 190000.0 211.110596 9000.0 211.146805 11000.0 213.126297 8900.0 215.106094 4800.0 215.141907 26000.0 219.136795 11000.0 221.131897 14000.0 221.149597 2900.0 223.147995 3100.0 225.036407 5000.0 225.071793 61000.0 225.125595 17000.0 225.162094 5000.0 227.141602 4600.0 229.121399 7000.0 234.139496 4200.0 235.146805 9800.0 237.162506 9700.0 239.142105 9900.0 239.177704 22000.0 243.136002 11000.0 253.066101 3200.0 253.157593 6200.0 253.194107 14000.0 257.153503 5500.0 263.178101 31000.0 269.188599 4800.0 271.077209 120000.0 271.167786 6300.0 281.153412 6200.0 281.187988 48000.0 296.612793 2700.0 299.108185 3400000.0 299.199493 210000.0 313.68811 2800.0 END IONS BEGIN IONS PEPMASS=277.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=0055_Triethylcitrate [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC INCHI="InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489670 SCANS=2381 79.053902 3400.0 81.069504 8800.0 83.0485 4300.0 83.085098 3700.0 84.0205 3800.0 85.027702 2600.0 85.064301 7700.0 87.007103 67000.0 91.053596 5000.0 91.314796 2000.0 92.056801 2400.0 93.069199 8600.0 95.0485 10000.0 95.0849 11000.0 97.0644 4300.0 97.1008 2300.0 99.043297 5600.0 105.017502 580000.0 105.069 5800.0 107.048897 2600.0 107.072998 2000.0 107.084503 15000.0 109.064102 11000.0 109.100304 9900.0 111.006798 89000.0 111.080299 4100.0 115.038101 180000.0 116.566803 2600.0 117.069 4600.0 119.0849 13000.0 121.063698 4100.0 121.100502 8800.0 123.042702 4600.0 123.079498 10000.0 123.114998 2700.0 125.095497 7400.0 127.074898 3600.0 129.017303 770000.0 131.085007 4900.0 133.048599 1400000.0 133.100006 8100.0 135.052399 5300.0 135.079498 7300.0 135.116196 4900.0 137.058304 4900.0 137.094604 3700.0 139.001602 260000.0 143.084396 7100.0 145.100098 9700.0 147.079407 7300.0 147.115601 6200.0 149.095001 9300.0 151.074005 2800.0 157.013596 210000.0 157.048492 8100000.0 159.115204 10000.0 161.068207 5100.0 161.095001 8900.0 163.110504 3200.0 167.032593 42000.0 167.104996 2500.0 171.115906 6500.0 173.094498 4800.0 173.130707 5800.0 175.058899 11000.0 175.073807 5600.0 175.109497 4800.0 177.089401 4100.0 177.1259 3900.0 179.105698 5700.0 183.117004 3100.0 185.043106 140000.0 185.130493 4700.0 189.162003 7600.0 199.111099 4700.0 199.146301 5700.0 201.089493 3100.0 201.125595 6800.0 203.089905 390000.0 213.074402 60000.0 217.121506 5900.0 219.136505 4200.0 231.135696 6100.0 235.131104 4000.0 235.168304 6900.0 241.120605 3600.0 241.156799 4000.0 241.195801 3400.0 244.666199 2500.0 254.181 6200.0 259.128204 6100.0 259.168701 11000.0 259.201599 3600.0 268.150787 3200.0 268.177399 9100.0 276.677795 2800.0 277.139709 20000.0 277.178986 31000.0 277.2117 3200.0 277.2677 2300.0 END IONS BEGIN IONS PEPMASS=448.302 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489671 SCANS=1805 76.039001 57000.0 79.053802 9600.0 81.069397 23000.0 83.048798 5100.0 83.084999 5500.0 84.496101 2000.0 85.028198 2000.0 85.0644 22000.0 86.067596 1900.0 87.043404 5400.0 89.059097 24000.0 91.053703 6400.0 93.069199 17000.0 95.0485 6100.0 95.0849 28000.0 96.088203 2000.0 97.064003 6300.0 97.100601 3500.0 98.875702 1900.0 99.043198 3100.0 99.079803 5400.0 101.059402 2800.0 103.038002 3300.0 105.069099 20000.0 106.065102 4400.0 107.084801 32000.0 109.027901 2300.0 109.064003 12000.0 109.100502 24000.0 110.103699 3200.0 111.043701 3200.0 111.079498 4400.0 111.1157 2300.0 112.074997 5400.0 113.0951 2300.0 114.054497 3500.0 117.053902 11000.0 117.068703 6000.0 119.084702 24000.0 121.064003 7200.0 121.100098 15000.0 123.079697 11000.0 123.115997 11000.0 125.058502 2700.0 125.095001 6700.0 126.126801 2200.0 127.038803 2800.0 127.0746 2600.0 127.110397 2200.0 129.068802 2700.0 131.069 3000.0 131.084702 16000.0 132.043594 2600.0 133.084793 9400.0 133.100204 24000.0 135.079605 7700.0 135.115707 13000.0 135.921906 2300.0 137.058807 2500.0 137.0952 8200.0 138.090103 3800.0 139.074493 2400.0 139.110107 4100.0 143.084396 12000.0 145.100098 26000.0 146.092102 2600.0 146.102905 3300.0 147.078903 5500.0 147.1008 5700.0 147.115707 19000.0 149.094894 10000.0 149.131302 6400.0 150.053802 23000.0 151.074402 2500.0 151.110306 4500.0 152.105103 3300.0 153.089798 4000.0 154.120804 3100.0 155.084702 6000.0 156.064606 3200.0 157.100006 21000.0 158.080093 55000.0 158.102997 2900.0 159.063995 18000.0 159.076294 2800.0 159.115707 33000.0 160.067505 6300.0 161.094696 9400.0 161.131302 15000.0 163.110397 4000.0 163.147003 3200.0 165.0896 4000.0 165.126099 4100.0 167.105804 2800.0 169.099899 9900.0 171.115601 19000.0 172.0952 3600.0 173.094696 3500.0 173.130997 14000.0 175.110596 9600.0 175.1465 11000.0 177.089905 2700.0 177.111206 2600.0 177.125702 6500.0 179.105698 3600.0 183.115204 16000.0 184.094406 2600.0 185.0952 5700.0 185.131104 18000.0 186.7314 2100.0 187.110504 6500.0 187.147293 12000.0 188.1147 2700.0 189.125702 9500.0 189.162506 5600.0 191.1064 3800.0 191.124802 2600.0 191.141098 4700.0 195.115005 4700.0 197.131195 12000.0 198.110901 5900.0 199.109695 4100.0 199.146805 40000.0 201.1259 5200.0 201.162506 14000.0 203.142197 5200.0 205.120499 3300.0 207.116898 2500.0 207.136993 2700.0 209.130997 82000.0 210.111801 4400.0 211.146698 24000.0 213.126907 4100.0 213.162399 50000.0 215.142197 5300.0 215.177597 12000.0 217.156998 4400.0 223.148193 13000.0 223.202805 2500.0 224.127197 3600.0 225.162292 21000.0 227.141602 57000.0 227.177094 32000.0 229.157898 12000.0 231.172302 5100.0 235.147003 2700.0 237.162292 11000.0 238.142303 2400.0 239.178207 8600.0 241.157303 13000.0 241.193604 20000.0 243.172897 9200.0 246.147293 6900.0 249.162399 4600.0 251.177597 6400.0 252.915298 2400.0 253.192993 6000.0 255.172302 9300.0 263.178314 7100.0 265.19339 3800.0 269.153198 2600.0 269.186401 3500.0 277.193604 3400.0 279.209015 3700.0 281.190094 3400.0 281.2258 2500.0 293.224396 11000.0 295.203705 13000.0 295.240601 15000.0 302.174011 2700.0 304.188385 4200.0 305.110901 3100.0 309.219604 4600.0 309.255188 5400.0 318.20459 6100.0 319.239807 130000.0 336.124512 3300.0 337.250305 200000.0 355.262512 4000.0 358.234314 2700.0 370.23761 4700.0 394.273407 8700.0 412.282013 280000.0 425.05191 2900.0 430.244385 2600.0 430.293701 39000.0 430.341309 3200.0 447.344391 3600.0 447.750092 2300.0 448.243988 27000.0 448.30719 25000.0 448.355194 2900.0 END IONS BEGIN IONS PEPMASS=412.282 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489672 SCANS=1912 76.039001 29000.0 81.069504 7500.0 81.940102 1700.0 85.064301 5300.0 85.486702 1400.0 87.043503 12000.0 93.069199 7200.0 95.084999 8200.0 105.069298 7100.0 107.0849 12000.0 109.100502 6200.0 111.624802 1900.0 114.703499 1700.0 117.0905 2100.0 119.084999 6600.0 121.100304 6000.0 123.079498 2300.0 123.116096 3600.0 125.0952 2300.0 129.657196 1700.0 131.0849 5600.0 133.100296 7200.0 135.115997 4100.0 143.084702 5000.0 145.100204 6700.0 147.116104 9100.0 148.127304 1700.0 149.095093 2800.0 149.1315 2200.0 155.084702 1900.0 157.100296 9000.0 158.080399 22000.0 159.115799 15000.0 161.1315 6500.0 169.100494 4700.0 171.115295 9700.0 173.131195 4800.0 175.109695 2600.0 175.147202 4100.0 177.126694 3100.0 183.115997 5700.0 185.095596 2200.0 185.131302 6700.0 187.110107 3100.0 187.147003 6100.0 189.126801 2300.0 197.131195 6400.0 198.110794 2300.0 199.146805 17000.0 201.162796 7200.0 203.142197 3600.0 209.131104 33000.0 210.111404 2700.0 211.146896 13000.0 213.162399 20000.0 215.1436 1900.0 215.177704 2400.0 223.146301 9500.0 225.162201 11000.0 227.142303 26000.0 227.177505 17000.0 229.155899 4000.0 237.162704 5900.0 239.177994 4800.0 241.157303 2700.0 241.193802 9600.0 243.172897 4200.0 249.163406 1800.0 253.193497 3000.0 255.171997 5000.0 263.178192 3200.0 265.194092 2400.0 277.193115 2400.0 281.187714 2200.0 293.224213 5900.0 295.206512 4000.0 295.240387 8700.0 309.256104 4600.0 319.240112 51000.0 337.250885 81000.0 346.842987 1900.0 412.282196 92000.0 END IONS BEGIN IONS PEPMASS=488.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489673 SCANS=1948 75.258797 1600.0 85.225197 1800.0 209.735306 2100.0 226.5345 1800.0 242.615005 2300.0 394.576599 2100.0 401.165497 2100.0 413.264404 10000.0 419.179901 2400.0 470.285614 14000.0 488.295197 170000.0 END IONS BEGIN IONS PEPMASS=466.313 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489674 SCANS=1753 76.039101 270000.0 76.2089 2700.0 79.054001 22000.0 80.834602 2600.0 81.032997 2500.0 81.065102 3300.0 81.069603 62000.0 82.064697 2500.0 83.048698 16000.0 83.085098 15000.0 84.080002 2900.0 85.064301 53000.0 87.043503 3200.0 89.059097 10000.0 91.053497 26000.0 92.983002 4000.0 92.987701 3400.0 93.069298 50000.0 95.048698 6800.0 95.0849 77000.0 97.064301 11000.0 97.100601 10000.0 98.095703 3800.0 99.043297 3400.0 99.079597 7100.0 99.970901 3200.0 100.075104 3200.0 101.0588 3400.0 105.062103 1600.0 105.069199 68000.0 107.084801 91000.0 109.027802 20000.0 109.064102 9800.0 109.100502 52000.0 110.059303 2700.0 111.043404 37000.0 111.079597 12000.0 112.074997 18000.0 112.111 11000.0 113.0588 2900.0 114.054298 15000.0 117.053802 43000.0 117.068703 15000.0 119.084702 62000.0 121.064003 6400.0 121.100502 55000.0 123.079803 28000.0 123.115997 26000.0 125.058899 4400.0 125.0951 16000.0 126.090599 3600.0 127.038101 10000.0 128.061005 5300.0 128.069901 6500.0 129.069 6100.0 130.049103 4500.0 131.084595 49000.0 133.084793 6900.0 133.100296 66000.0 135.0793 17000.0 135.115997 46000.0 137.0952 15000.0 138.090103 10000.0 139.110504 4500.0 140.105896 2700.0 141.068497 3300.0 143.084503 38000.0 145.100204 75000.0 147.079498 5700.0 147.115906 71000.0 149.095306 23000.0 149.131607 24000.0 151.110703 11000.0 152.106094 8800.0 153.053207 7300.0 155.084396 21000.0 155.105301 3300.0 156.064301 14000.0 157.100296 74000.0 158.0802 240000.0 159.064407 49000.0 159.078903 5700.0 159.115906 140000.0 160.067596 8000.0 161.068695 5200.0 161.095093 10000.0 161.131393 52000.0 163.110397 21000.0 163.146896 12000.0 165.126404 6200.0 166.121307 7700.0 167.084595 5600.0 167.106796 4400.0 169.048401 7300.0 169.100098 37000.0 170.079193 3100.0 171.064102 11000.0 171.115707 66000.0 172.0952 8800.0 173.094894 8300.0 173.1315 47000.0 175.110992 27000.0 175.146896 36000.0 177.090607 3100.0 177.126205 16000.0 179.083496 3800.0 181.085999 3200.0 181.100006 12000.0 183.115799 54000.0 184.095505 19000.0 185.095306 20000.0 185.131302 84000.0 186.110992 6600.0 187.110901 28000.0 187.146896 42000.0 189.126099 28000.0 189.161896 16000.0 191.1418 9500.0 193.100098 3000.0 194.106003 4100.0 195.115295 21000.0 196.096497 5800.0 196.122406 3700.0 197.131302 52000.0 198.111404 38000.0 198.139008 2900.0 199.109894 5500.0 199.146805 160000.0 200.127304 5400.0 201.125595 10000.0 201.162506 54000.0 203.141998 14000.0 205.157898 5400.0 207.116302 5900.0 209.131195 360000.0 210.111099 17000.0 211.146896 110000.0 212.128098 17000.0 213.126099 13000.0 213.162399 230000.0 215.1427 16000.0 215.177994 43000.0 217.157303 9400.0 217.192902 2800.0 221.131302 6900.0 223.125793 4500.0 223.146805 77000.0 224.127502 19000.0 225.127701 3600.0 225.162506 98000.0 225.184097 5600.0 226.142593 5700.0 227.141907 290000.0 227.1772 150000.0 229.1577 54000.0 231.172607 14000.0 234.461502 2800.0 235.146896 16000.0 237.162796 52000.0 238.1418 8200.0 239.178101 46000.0 241.157196 55000.0 241.193497 90000.0 243.172699 52000.0 245.151901 3500.0 245.188995 13000.0 249.162598 25000.0 250.142502 9500.0 251.177902 22000.0 252.158005 9500.0 253.156799 7400.0 253.193802 24000.0 254.199402 4500.0 255.172501 37000.0 255.2099 7300.0 257.189087 5000.0 263.177704 40000.0 264.157593 8400.0 265.194 20000.0 266.174286 4700.0 266.2099 13000.0 267.172699 7400.0 267.210602 5800.0 267.239899 3200.0 269.188202 9300.0 273.0961 19000.0 273.120789 4300.0 277.193207 36000.0 278.172913 11000.0 279.209595 13000.0 281.188812 17000.0 281.223602 8800.0 283.204803 5800.0 283.239685 4900.0 286.272308 4900.0 290.173889 5300.0 291.209198 7300.0 292.187286 5800.0 293.224396 64000.0 295.203888 45000.0 295.240295 69000.0 302.172913 16000.0 304.188995 23000.0 306.202393 6800.0 309.219086 13000.0 309.25589 37000.0 316.188599 12000.0 318.203796 18000.0 319.240112 580000.0 330.205597 5800.0 332.220215 7100.0 337.25061 990000.0 355.26001 29000.0 358.236786 8200.0 366.277405 8000.0 370.236115 17000.0 374.323486 6500.0 394.271606 25000.0 412.282196 1600000.0 430.292389 240000.0 447.343597 6900.0 448.298492 17000.0 448.343811 19000.0 466.237701 6000.0 466.325989 58000.0 END IONS BEGIN IONS PEPMASS=301.073 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenylphosphine oxide from NIST14 [IIN-based on: CCMSLIB00003136800] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489675 SCANS=3733 79.053902 9500.0 81.032997 2300.0 81.069504 31000.0 83.048897 5800.0 83.084999 6800.0 85.064499 9300.0 91.053703 21000.0 92.057098 12000.0 93.069298 18000.0 95.048599 10000.0 95.079201 2500.0 95.0849 20000.0 97.064201 7500.0 97.100502 3700.0 99.043098 2700.0 99.079803 2300.0 105.069 14000.0 107.084801 16000.0 109.064301 10000.0 109.100601 19000.0 111.042702 1800.0 111.079803 3600.0 113.095703 2400.0 115.074699 2700.0 117.053802 3400.0 117.068901 6400.0 119.047997 2000.0 119.084801 17000.0 121.064003 5200.0 121.100403 20000.0 123.079597 8900.0 123.115799 6100.0 125.058701 3500.0 125.095398 5600.0 127.074097 2500.0 129.069199 7400.0 131.084702 10000.0 133.063507 4900.0 133.100494 13000.0 133.610703 1700.0 135.080093 7900.0 135.115906 6800.0 137.059097 3600.0 137.095001 7500.0 139.0746 2500.0 139.110596 3300.0 141.069397 1900.0 142.077194 2200.0 143.084595 11000.0 145.063599 2100.0 145.100204 17000.0 147.079407 6200.0 147.115906 13000.0 149.059494 2900.0 149.0952 9700.0 149.132004 4600.0 151.111404 2900.0 155.084106 5800.0 157.087799 2600.0 157.100204 15000.0 159.078995 4800.0 159.115997 17000.0 161.058899 1800.0 161.094894 12000.0 161.132095 8200.0 161.142899 1600.0 163.074097 3800.0 163.110504 5900.0 167.084503 2800.0 169.100098 12000.0 171.079697 3400.0 171.116302 10000.0 173.094894 6300.0 173.131607 12000.0 175.074493 2400.0 175.110901 6600.0 175.147003 5900.0 177.090393 3600.0 177.1259 4200.0 179.104401 2700.0 181.099792 6600.0 181.120804 2000.0 183.115799 10000.0 185.0952 4100.0 185.131699 11000.0 187.110794 5100.0 187.146805 6900.0 189.089706 3100.0 189.108704 1600.0 189.126404 5500.0 189.163498 2000.0 191.105804 2000.0 195.115402 8000.0 197.094498 2500.0 197.130798 7000.0 199.109894 5900.0 199.145996 8200.0 201.125504 5200.0 201.161697 3000.0 203.105698 2800.0 203.141907 4900.0 206.264801 1600.0 207.115799 2500.0 209.078796 5400.0 209.130905 9700.0 211.146393 16000.0 213.126205 6300.0 213.162903 6400.0 215.141296 2000.0 217.084396 3000.0 217.156403 3700.0 223.110703 3100.0 223.146805 6600.0 223.167297 2300.0 225.125504 3700.0 225.162796 5900.0 227.104797 4000.0 227.141907 14000.0 227.177994 5600.0 229.156296 2400.0 231.136307 3000.0 237.126907 2000.0 237.162201 4800.0 239.143005 2800.0 240.231293 2700.0 241.120697 4900.0 241.157196 8400.0 241.194199 3000.0 243.136002 3900.0 243.172897 1900.0 245.151703 3300.0 247.144897 1800.0 247.168396 1900.0 251.177795 7800.0 254.164597 6900.0 255.1371 2700.0 255.173294 9400.0 255.208099 3900.0 259.133301 1700.0 259.167297 2600.0 265.155212 5600.0 265.193115 2800.0 269.099396 2600.0 269.188202 43000.0 273.18161 2000.0 283.133698 2500.0 283.167786 21000.0 283.2034 12000.0 283.235504 2600.0 301.073395 270000.0 301.141693 14000.0 301.178101 47000.0 301.214203 58000.0 301.270294 30000.0 319.083313 6900.0 END IONS BEGIN IONS PEPMASS=557.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenylphosphine oxide from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489676 SCANS=3616 77.035004 7700.0 77.038696 13000.0 79.421501 6500.0 80.793602 5400.0 81.032997 6600.0 81.069397 17000.0 81.528603 6200.0 83.048599 9800.0 83.084999 7100.0 84.080299 15000.0 85.064201 27000.0 91.053802 7800.0 93.069298 20000.0 93.133797 6000.0 95.003601 9700.0 95.0485 33000.0 95.084801 20000.0 97.064102 11000.0 99.387398 6300.0 105.068802 12000.0 107.084702 24000.0 108.080002 11000.0 109.063904 18000.0 109.100601 12000.0 119.0849 14000.0 121.063797 13000.0 121.100403 15000.0 123.079498 13000.0 125.095299 6800.0 128.060898 13000.0 129.069397 7700.0 131.084503 7700.0 133.100204 9200.0 135.115799 7100.0 137.094803 9100.0 142.920502 8000.0 143.084106 11000.0 145.100006 13000.0 147.115402 6800.0 149.095093 9600.0 151.073196 7800.0 157.100204 16000.0 159.077805 8700.0 159.115601 7100.0 163.110596 11000.0 171.033401 10000.0 173.050797 38000.0 176.1064 9700.0 183.035004 17000.0 187.110992 8800.0 197.094193 9600.0 201.026596 8300.0 201.044907 170000.0 202.053802 19000.0 205.120193 7500.0 215.108093 6500.0 219.055496 1400000.0 278.084015 12000.0 279.0914 19000000.0 280.093414 9900.0 324.151398 8100.0 352.180908 15000.0 464.288208 7900.0 539.31012 15000.0 557.324219 38000.0 END IONS BEGIN IONS PEPMASS=279.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenylphosphine oxide from NIST14 [IIN-based on: CCMSLIB00003136800] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489677 SCANS=396 77.573196 1800.0 80.947403 3500.0 101.356102 1500.0 144.437302 1500.0 149.022293 26000.0 152.8694 1900.0 173.0504 2500.0 201.045105 11000.0 214.921494 1700.0 219.055496 170000.0 279.091492 640000.0 279.188385 13000.0 END IONS BEGIN IONS PEPMASS=538.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurocholic acid [IIN-based on: CCMSLIB00005435562] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489678 SCANS=2032 83.173897 1700.0 88.962997 2300.0 91.281097 1600.0 121.368301 2000.0 148.002899 100000.0 161.641098 1800.0 275.384613 2400.0 337.252411 5300.0 359.233887 6900.0 377.243195 5100.0 395.252594 40000.0 413.263306 46000.0 484.246613 42000.0 502.256805 38000.0 520.26709 31000.0 538.277222 25000.0 END IONS BEGIN IONS PEPMASS=498.285 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurocholic acid [IIN-based: Match] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489679 SCANS=1862 75.121101 2600.0 79.053902 13000.0 81.069603 29000.0 83.048698 4800.0 83.085197 6600.0 85.028 2400.0 85.0644 21000.0 87.043602 10000.0 87.079903 3700.0 88.046501 2900.0 89.059402 9500.0 91.053703 11000.0 93.069199 22000.0 94.210403 2100.0 95.048798 7600.0 95.0849 31000.0 97.064301 18000.0 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155.105896 6400.0 155.142303 3700.0 157.100403 33000.0 157.120499 2700.0 159.064896 4400.0 159.115799 51000.0 161.095093 4400.0 161.131302 22000.0 163.110901 8500.0 163.147293 4700.0 164.036896 2800.0 165.126907 3500.0 166.158005 3200.0 167.105606 4700.0 168.191406 2600.0 169.100601 14000.0 171.115906 22000.0 172.334595 2200.0 173.095703 4800.0 173.117996 4200.0 173.131393 20000.0 175.110107 11000.0 175.131393 6100.0 175.147202 12000.0 177.1259 7400.0 177.162796 2600.0 179.085297 2500.0 181.100403 3800.0 181.157196 2300.0 183.115997 22000.0 185.095505 9700.0 185.131393 37000.0 187.110397 9400.0 187.146805 13000.0 189.126801 12000.0 189.162796 8300.0 193.122101 2800.0 195.116196 6100.0 197.131195 14000.0 199.111099 2600.0 199.146805 61000.0 201.125793 3700.0 201.162201 16000.0 203.141403 3500.0 207.136795 2700.0 208.062607 78000.0 209.131302 120000.0 210.149307 3000.0 211.129105 4400.0 211.147003 34000.0 213.127106 4900.0 213.162506 65000.0 215.141907 9600.0 215.177704 12000.0 217.158005 4500.0 222.0784 5500.0 223.147293 17000.0 225.162704 23000.0 225.1819 3100.0 227.141998 100000.0 227.1772 49000.0 229.1577 19000.0 231.173401 5600.0 235.147095 6400.0 237.162796 17000.0 239.1427 3100.0 239.178299 7600.0 241.156799 15000.0 241.193695 29000.0 243.173203 16000.0 245.153 2600.0 245.187805 3600.0 248.094101 13000.0 249.161804 7700.0 253.194794 4500.0 255.172104 12000.0 255.210403 3300.0 260.094391 3600.0 262.109985 4400.0 263.177612 7800.0 265.194214 6200.0 269.187897 3900.0 274.109314 6500.0 276.124603 2500.0 277.192902 7500.0 281.18869 5600.0 281.222687 2900.0 291.210907 2900.0 293.224609 7900.0 295.20401 13000.0 295.240387 18000.0 300.123413 2700.0 302.138885 4100.0 309.221588 4800.0 309.256287 13000.0 314.141815 2500.0 319.240112 170000.0 328.156708 3500.0 337.25061 310000.0 352.154694 8200.0 354.1716 4700.0 366.171204 2900.0 368.186005 7800.0 380.186005 3100.0 408.214386 2700.0 444.327301 2300.0 447.340088 4400.0 448.352386 2600.0 462.264587 460000.0 463.308685 3000.0 467.500214 2400.0 480.278015 28000.0 498.287903 25000.0 498.353088 10000.0 END IONS BEGIN IONS PEPMASS=516.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurocholic acid [IIN-based on: CCMSLIB00005435562] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489680 SCANS=1818 79.053802 13000.0 80.635902 2000.0 81.032997 2100.0 81.069504 29000.0 82.064903 2100.0 83.048599 5800.0 83.084999 5500.0 84.080803 2500.0 85.064301 24000.0 89.059097 11000.0 91.053596 11000.0 93.069199 28000.0 94.071999 3400.0 95.048302 7800.0 95.0849 38000.0 97.064102 7200.0 97.100601 5300.0 99.043198 3900.0 99.079597 3200.0 101.058899 4500.0 103.038101 4300.0 103.074501 2500.0 105.069099 27000.0 107.084801 36000.0 108.011002 11000.0 109.064003 7900.0 109.100502 23000.0 111.042603 2700.0 111.080002 5800.0 113.058899 3600.0 113.094597 2700.0 115.0746 9100.0 117.053902 9000.0 117.068901 9000.0 117.090302 2900.0 119.084602 33000.0 121.064301 4700.0 121.100304 24000.0 123.043098 2800.0 123.079903 15000.0 123.115898 19000.0 124.111099 6500.0 125.0588 3000.0 125.0951 9100.0 126.021103 290000.0 128.059906 2700.0 129.516205 2400.0 131.069702 3300.0 131.084595 24000.0 133.064102 2900.0 133.084503 6900.0 133.100296 32000.0 133.998993 2500.0 135.079498 7700.0 135.115906 22000.0 136.083298 2300.0 137.059296 3900.0 137.095398 9500.0 139.111298 2200.0 141.729797 2300.0 141.740799 2500.0 143.070908 3000.0 143.084595 16000.0 145.100204 38000.0 147.080002 4300.0 147.115707 29000.0 149.059601 2500.0 149.095505 11000.0 149.131393 7900.0 151.074097 3300.0 151.110703 4700.0 153.089096 3000.0 153.125702 3000.0 154.516998 2200.0 155.084503 11000.0 157.100296 37000.0 159.064194 9000.0 159.078903 6300.0 159.115906 60000.0 161.094803 6800.0 161.1315 22000.0 163.074005 3700.0 163.110306 7300.0 163.147003 4500.0 164.037094 4500.0 165.090302 4600.0 167.084 3400.0 167.106201 5000.0 169.099396 11000.0 170.375595 2600.0 171.115494 31000.0 173.094193 5400.0 173.131699 23000.0 175.111099 13000.0 175.146805 15000.0 177.088806 2900.0 177.111298 3900.0 177.1259 8000.0 180.032104 3800.0 181.099701 6900.0 183.115997 27000.0 185.095001 13000.0 185.1315 39000.0 187.110504 12000.0 187.1465 19000.0 189.126404 13000.0 189.162506 7100.0 191.105896 2700.0 191.141296 4100.0 195.115204 7900.0 197.130798 17000.0 199.110397 4100.0 199.146805 76000.0 201.126404 5900.0 201.162506 17000.0 203.141907 6800.0 208.062393 98000.0 209.131195 140000.0 209.151199 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352.153992 13000.0 354.171112 8500.0 355.260712 7300.0 357.114502 2800.0 358.114807 4200.0 368.185486 8400.0 392.183105 3200.0 418.188812 6700.0 420.218109 6500.0 436.355713 33000.0 444.253296 3500.0 445.288208 2700.0 456.14801 2900.0 462.264313 690000.0 476.422089 2800.0 480.274292 49000.0 480.343811 41000.0 498.298889 11000.0 498.388611 5000.0 516.180176 2600.0 516.253418 4900.0 516.330017 21000.0 516.394226 6000.0 END IONS BEGIN IONS PEPMASS=480.275 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurocholic acid [IIN-based on: CCMSLIB00005435562] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489681 SCANS=2179 81.069603 2100.0 90.054604 3700.0 95.084999 2100.0 105.069099 2100.0 106.088097 1700.0 107.084801 4400.0 117.068802 1700.0 119.084999 3000.0 125.344101 2200.0 126.021301 20000.0 133.099594 2400.0 145.100296 1900.0 157.100403 2800.0 159.115402 2400.0 171.116898 2100.0 185.130402 2800.0 194.515396 1700.0 199.147507 6400.0 202.092606 1700.0 208.062698 6700.0 209.132095 11000.0 211.145706 2100.0 213.162201 7100.0 223.148407 2200.0 227.141403 8600.0 227.177307 5000.0 229.157104 2200.0 241.157898 2000.0 241.194 3600.0 277.388 2500.0 319.239594 15000.0 337.250488 32000.0 426.297485 3800.0 462.264709 32000.0 END IONS BEGIN IONS PEPMASS=533.323 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurocholic acid [IIN-based on: CCMSLIB00005435562] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16-,17+,18+,19-,20-,21+,22-,24-,25?,26?/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489682 SCANS=1801 79.051003 5100.0 79.055901 7500.0 81.0662 9800.0 81.071602 22000.0 83.046204 3900.0 83.050499 4600.0 83.082703 3300.0 83.087097 5900.0 85.060898 6100.0 85.066399 15000.0 90.2379 2300.0 90.883598 2100.0 91.055603 7400.0 93.0653 5300.0 93.071602 17000.0 95.044701 5700.0 95.050797 8800.0 95.080498 7300.0 95.087303 25000.0 97.060699 2600.0 97.066002 4700.0 97.1026 4200.0 98.069199 2600.0 98.097099 6200.0 105.071701 18000.0 107.049896 3700.0 107.079102 7500.0 107.087196 32000.0 108.012703 6200.0 109.066399 11000.0 109.094704 4100.0 109.102898 22000.0 111.082199 8100.0 117.0709 4900.0 119.078003 5000.0 119.087303 27000.0 121.066299 6900.0 121.093498 5800.0 121.102898 24000.0 123.0821 12000.0 123.1185 9900.0 125.060997 4400.0 125.097702 8900.0 126.008102 11000.0 126.023598 280000.0 127.1129 2500.0 129.070602 4100.0 131.087296 21000.0 133.102905 24000.0 135.082108 10000.0 135.118607 15000.0 136.187195 2500.0 137.061295 3000.0 137.097504 7100.0 137.133408 3300.0 139.039703 2600.0 139.076096 3300.0 141.092194 3600.0 143.087097 15000.0 145.102997 28000.0 147.081497 5500.0 147.1185 23000.0 149.0979 11000.0 149.134201 11000.0 151.076797 6600.0 151.112793 6400.0 153.091995 3300.0 155.086395 5500.0 155.107605 4000.0 157.102997 27000.0 159.067596 5700.0 159.081406 5300.0 159.103897 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5300.0 222.080704 6900.0 223.146393 23000.0 225.128906 3900.0 225.162399 34000.0 227.141907 150000.0 227.177094 68000.0 229.157394 23000.0 231.136993 4300.0 231.174698 5600.0 234.080505 8000.0 235.148697 5300.0 236.095306 2900.0 237.162506 22000.0 239.177994 16000.0 241.157196 22000.0 241.193405 42000.0 243.173004 18000.0 245.152206 3400.0 245.190308 4400.0 246.0811 2900.0 248.093506 17000.0 249.163605 6100.0 250.110107 3300.0 251.179794 8000.0 253.158096 4100.0 253.195297 10000.0 255.173401 20000.0 255.210693 5000.0 260.096313 8000.0 262.111115 7400.0 263.178711 12000.0 265.194794 6600.0 267.1745 6100.0 267.211792 3400.0 269.154114 3600.0 269.188599 3100.0 274.109802 12000.0 277.195099 11000.0 279.208801 5800.0 281.189301 7500.0 281.225891 6600.0 283.20639 2700.0 283.241089 3400.0 285.164886 3000.0 288.127502 6400.0 291.209686 5000.0 293.224213 18000.0 295.205292 21000.0 295.241486 24000.0 300.126312 6200.0 302.140106 3200.0 309.221497 5200.0 309.256989 22000.0 314.141388 8600.0 314.452789 2800.0 319.23999 270000.0 328.159912 4800.0 337.250488 610000.0 340.156097 4300.0 342.173492 4400.0 352.154602 19000.0 354.171112 18000.0 355.262299 8700.0 366.171906 6100.0 368.188385 10000.0 373.177887 2600.0 380.18811 3600.0 382.197388 3400.0 389.248993 40000.0 404.330505 3200.0 420.217712 12000.0 444.252502 6100.0 447.342896 4700.0 461.266815 40000.0 461.321411 3900.0 462.264496 1400000.0 480.274902 310000.0 480.347992 6400.0 489.342804 6600.0 498.285492 110000.0 515.259094 3100.0 515.330505 3400.0 516.293518 19000.0 533.285583 130000.0 END IONS BEGIN IONS PEPMASS=464.281 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurodeoxycholic acid [IIN-based on: CCMSLIB00005435570] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C INCHI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489683 SCANS=1943 77.560799 1900.0 79.054001 2800.0 81.069504 11000.0 83.085197 3400.0 91.053596 2700.0 93.069199 9300.0 95.084999 13000.0 99.112701 1800.0 105.069298 4900.0 106.339302 1900.0 107.084602 16000.0 107.096497 1600.0 108.010696 2900.0 109.100304 10000.0 117.069801 1700.0 119.084396 10000.0 121.100403 13000.0 123.079697 1900.0 123.116501 3300.0 125.095703 2200.0 126.021103 89000.0 131.0849 3000.0 133.100296 10000.0 135.115906 23000.0 143.085098 3500.0 145.100296 7600.0 147.0793 1900.0 147.115997 16000.0 149.094894 3700.0 149.131607 13000.0 159.115906 13000.0 161.131393 17000.0 163.111099 3500.0 163.147003 7000.0 169.100494 3000.0 171.115906 3500.0 173.131393 7600.0 175.111099 3600.0 175.147202 9900.0 177.126602 5200.0 177.162994 1800.0 181.664993 1800.0 183.115097 1900.0 185.1315 5700.0 187.146896 7800.0 189.126404 3700.0 189.162598 5100.0 191.141495 5100.0 199.146103 5800.0 201.162506 12000.0 203.142303 8800.0 203.178696 8000.0 205.156906 2800.0 208.0625 24000.0 211.146698 15000.0 213.162003 4500.0 215.177994 26000.0 217.156494 4700.0 217.193298 2100.0 222.077499 2300.0 225.161896 9300.0 227.177399 5400.0 229.157196 14000.0 229.193207 10000.0 231.173203 7600.0 239.177994 8700.0 243.172699 6400.0 243.209198 10000.0 248.094193 2800.0 251.177795 2100.0 257.188507 4500.0 260.092804 3500.0 262.108704 3300.0 274.108887 4300.0 288.124207 2800.0 297.222809 2300.0 297.256714 4500.0 302.140686 5100.0 311.272614 2300.0 314.138397 2200.0 316.157288 3500.0 321.255707 31000.0 328.155701 8300.0 339.266113 46000.0 342.169006 4000.0 354.171204 7200.0 356.187103 6400.0 368.184601 3900.0 382.203796 3900.0 421.555115 2000.0 446.26709 2400.0 458.039398 2500.0 464.279907 120000.0 END IONS BEGIN IONS PEPMASS=522.283 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurodeoxycholic acid [IIN-based: Match] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C INCHI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489684 SCANS=1868 93.291496 1700.0 93.705101 2100.0 108.531998 1700.0 148.002899 370000.0 199.145599 2000.0 213.160095 2600.0 225.162399 1900.0 321.256195 8800.0 339.265991 6600.0 343.222809 2300.0 344.095398 2100.0 361.247986 29000.0 378.278015 2500.0 379.258209 14000.0 397.269012 150000.0 468.250488 2600.0 486.261688 220000.0 504.272186 170000.0 522.282288 65000.0 522.459229 2600.0 END IONS BEGIN IONS PEPMASS=500.301 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=taurodeoxycholic acid [IIN-based on: CCMSLIB00005435570] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C INCHI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489685 SCANS=1762 79.053802 35000.0 81.069397 95000.0 83.048599 12000.0 83.084999 27000.0 85.064301 35000.0 91.053398 32000.0 93.069199 70000.0 94.146896 2500.0 95.0485 17000.0 95.084801 110000.0 96.088501 3300.0 97.064201 13000.0 97.100601 14000.0 99.043198 5100.0 99.079903 24000.0 101.058701 3000.0 105.062302 5900.0 105.069099 73000.0 105.882301 2600.0 107.048302 3900.0 107.084702 120000.0 108.010399 19000.0 109.063797 21000.0 109.100403 95000.0 109.107803 5600.0 110.1035 5600.0 111.043297 4400.0 111.079597 12000.0 111.116203 3900.0 113.058899 5700.0 113.0952 4800.0 117.068901 11000.0 117.090202 3500.0 119.084602 91000.0 121.063797 12000.0 121.100197 120000.0 123.043198 2900.0 123.079498 24000.0 123.115601 29000.0 125.095001 35000.0 126.021004 710000.0 127.074501 2900.0 127.110703 5300.0 129.069 6100.0 131.084595 41000.0 132.0867 2800.0 133.064499 3300.0 133.100098 100000.0 133.110306 5200.0 135.079697 20000.0 135.115707 160000.0 136.083099 3000.0 137.058807 3300.0 137.094696 15000.0 137.1315 9900.0 139.074005 4200.0 139.110794 6400.0 141.090393 3500.0 143.069 3300.0 143.084396 20000.0 145.100098 61000.0 147.079407 7600.0 147.115707 120000.0 148.118896 4300.0 149.058899 4100.0 149.0952 32000.0 149.131302 110000.0 151.074493 8600.0 151.110703 13000.0 151.147202 3800.0 152.113907 4000.0 153.0896 4500.0 153.125595 6400.0 155.084396 11000.0 157.099899 30000.0 159.078995 9200.0 159.115707 89000.0 160.118896 3200.0 161.095398 16000.0 161.131302 150000.0 163.110397 36000.0 163.146805 49000.0 164.036499 6300.0 165.089798 7100.0 165.126205 4200.0 167.105499 5000.0 169.099701 35000.0 171.078506 3700.0 171.115295 27000.0 173.094604 13000.0 173.131195 55000.0 174.135803 3200.0 175.110794 33000.0 175.146896 86000.0 177.090302 5500.0 177.126205 73000.0 177.162292 18000.0 179.104996 4800.0 179.142197 3700.0 180.030807 4900.0 181.099701 3300.0 181.121201 3500.0 182.104706 3100.0 183.115097 23000.0 184.119995 3300.0 185.131104 52000.0 187.110596 12000.0 187.146805 69000.0 189.089798 4100.0 189.126205 39000.0 189.162201 51000.0 191.141495 34000.0 194.047195 4300.0 194.062805 5000.0 195.115204 6500.0 196.122696 5300.0 197.130905 26000.0 199.110107 5000.0 199.1465 53000.0 201.1259 9800.0 201.162292 110000.0 203.141602 84000.0 203.177994 52000.0 205.121094 4000.0 205.1577 15000.0 206.046707 5700.0 207.135803 6200.0 208.062302 180000.0 209.131104 8200.0 211.146606 130000.0 213.126999 5400.0 213.162292 55000.0 215.141907 19000.0 215.177902 240000.0 217.157593 34000.0 217.192505 22000.0 219.173401 7200.0 221.130493 3900.0 221.151505 3400.0 222.077896 29000.0 223.146698 4700.0 225.162292 76000.0 227.177795 52000.0 229.157303 150000.0 229.192902 110000.0 231.172897 41000.0 233.151703 4500.0 234.077393 20000.0 236.093201 11000.0 237.162094 7200.0 239.177704 54000.0 241.193497 23000.0 243.172501 64000.0 243.209 76000.0 245.187805 21000.0 246.077103 4400.0 247.167404 4000.0 248.093201 18000.0 250.110001 8200.0 251.178604 5700.0 253.192993 8900.0 255.209305 5400.0 257.187805 58000.0 257.217499 3600.0 257.226715 3600.0 260.093414 23000.0 262.109406 18000.0 264.122803 4100.0 265.116394 6800.0 265.193207 23000.0 266.11969 9900.0 267.121185 5600.0 269.187286 4100.0 271.204498 5000.0 274.109009 33000.0 276.124298 13000.0 279.207886 11000.0 281.149689 3500.0 281.222992 4800.0 283.203705 11000.0 283.237793 3800.0 285.255005 5200.0 288.123505 23000.0 290.138214 5400.0 293.223511 5800.0 295.240204 17000.0 297.219208 34000.0 297.255615 36000.0 300.123413 20000.0 302.140015 57000.0 304.155212 3500.0 311.27121 23000.0 314.138794 24000.0 316.155396 42000.0 321.255402 260000.0 328.155212 71000.0 330.170013 23000.0 339.265808 500000.0 342.17099 41000.0 344.187714 5100.0 354.170807 65000.0 356.186096 39000.0 357.276703 7400.0 358.203094 5000.0 368.186798 39000.0 370.202606 17000.0 382.201996 62000.0 384.219604 4500.0 389.190002 3300.0 396.215912 4700.0 408.216095 5300.0 446.2677 12000.0 447.343689 11000.0 448.343994 3700.0 464.279602 1900000.0 482.288788 35000.0 500.301605 37000.0 END IONS BEGIN IONS PEPMASS=533.333 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tributyl phosphate from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489686 SCANS=3111 80.9729 120000.0 81.980904 26000.0 91.053902 26000.0 93.224197 32000.0 98.983498 83000000.0 116.993797 680000.0 125.096397 31000.0 140.009399 240000.0 155.0457 17000000.0 173.056 49000.0 196.0728 60000.0 211.108002 13000000.0 252.132599 31000.0 267.170197 8600000.0 411.399811 28000.0 447.34201 130000.0 479.272888 26000.0 533.28772 49000.0 533.360474 220000.0 END IONS BEGIN IONS PEPMASS=289.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tributyl phosphate from NIST14 [IIN-based on: CCMSLIB00003135993] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489687 SCANS=1869 81.069702 48000.0 83.085098 17000.0 85.064499 39000.0 85.1008 13000.0 91.869003 12000.0 93.069397 29000.0 95.0849 91000.0 97.100601 15000.0 100.075104 1200000.0 101.1483 10000.0 102.054398 23000.0 105.069199 33000.0 107.084999 45000.0 109.063599 14000.0 109.100601 59000.0 116.052101 53000.0 119.0849 38000.0 121.063599 12000.0 121.100601 52000.0 123.079697 22000.0 123.116096 32000.0 131.084595 22000.0 133.100204 40000.0 135.116104 22000.0 137.131195 12000.0 143.085007 17000.0 145.100403 38000.0 145.121094 50000.0 147.079605 14000.0 147.115906 38000.0 149.094894 25000.0 149.132004 23000.0 151.110992 15000.0 155.085602 11000.0 156.137497 1800000.0 157.100296 14000.0 159.079895 16000.0 159.116302 54000.0 161.131104 28000.0 163.110901 12000.0 165.126404 87000.0 169.100296 24000.0 171.115494 13000.0 172.114807 53000.0 173.0952 26000.0 173.131195 33000.0 175.014694 110000.0 175.147797 24000.0 176.017899 200000.0 177.018906 290000.0 187.110001 14000.0 187.146896 28000.0 189.089996 25000.0 191.141205 16000.0 191.178802 20000.0 195.028793 10000.0 197.132202 22000.0 199.146301 13000.0 201.126404 22000.0 201.162201 14000.0 203.105194 15000.0 205.120804 16000.0 207.136597 11000.0 211.146698 16000.0 213.162399 15000.0 213.239197 20000.0 215.1418 19000.0 215.178802 15000.0 229.158005 33000.0 229.194305 16000.0 231.136307 16000.0 231.251099 24000.0 233.091003 110000.0 233.152893 14000.0 243.173294 22000.0 243.2099 55000.0 246.092102 11000.0 248.163193 15000.0 253.157394 29000.0 253.1931 25000.0 271.167694 53000.0 271.203308 94000.0 271.242615 27000.0 289.1521 1300000.0 289.176788 70000.0 289.214691 330000.0 289.253204 75000.0 307.162415 30000.0 END IONS BEGIN IONS PEPMASS=267.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tributyl phosphate from NIST14 [IIN-based on: CCMSLIB00003135993] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489688 SCANS=1160 79.0541 9400.0 80.973297 30000.0 81.069504 42000.0 81.981201 8100.0 83.0485 12000.0 83.085197 24000.0 85.0644 17000.0 85.100899 7700.0 91.053497 11000.0 93.069702 25000.0 94.961601 12000.0 95.0485 9900.0 95.085098 64000.0 97.0644 15000.0 97.101196 20000.0 98.983498 24000000.0 99.080597 8500.0 105.069 27000.0 107.084503 35000.0 109.0644 9000.0 109.100304 62000.0 111.0802 12000.0 111.116203 14000.0 113.0952 6700.0 116.993797 350000.0 119.085098 32000.0 121.063301 9300.0 121.100197 29000.0 123.079498 19000.0 123.115501 34000.0 125.095497 10000.0 127.014503 15000.0 127.0746 6900.0 127.111603 6900.0 131.085297 7600.0 133.100601 30000.0 135.080002 5300.0 135.116394 34000.0 136.971695 12000.0 137.058197 16000.0 137.094696 14000.0 137.131195 17000.0 139.075607 6600.0 139.111603 6500.0 140.009598 210000.0 140.020599 10000.0 141.013199 6000.0 141.089905 6500.0 143.084198 13000.0 145.100494 10000.0 147.079803 7300.0 147.115204 28000.0 149.059601 6100.0 149.095596 12000.0 149.131195 16000.0 151.074493 11000.0 151.111206 25000.0 151.147598 6700.0 153.090698 8600.0 154.982697 7100.0 155.0457 830000.0 157.100098 15000.0 159.115097 11000.0 161.095398 8000.0 161.130905 15000.0 163.110306 6700.0 163.147202 6700.0 165.089294 7400.0 165.127197 8500.0 167.104706 6300.0 169.099503 8900.0 171.080093 6800.0 171.115906 13000.0 173.0952 6600.0 173.131195 15000.0 175.109894 5600.0 175.146805 16000.0 179.105606 11000.0 179.141495 13000.0 181.121704 9300.0 183.115707 14000.0 185.131195 9000.0 189.126007 7900.0 189.162201 17000.0 191.141403 17000.0 191.179001 6600.0 193.083801 8300.0 193.099701 13000.0 193.120102 11000.0 193.157303 12000.0 193.192093 5700.0 196.072693 7500.0 197.1315 12000.0 203.141602 4500.0 207.115707 20000.0 207.136307 9800.0 207.172501 11000.0 207.208298 6300.0 209.131607 9800.0 211.108307 180000.0 211.129105 8100.0 211.146805 12000.0 213.161499 8500.0 221.1315 13000.0 221.187698 14000.0 225.126099 5400.0 225.161896 13000.0 226.214706 11000.0 231.135803 9700.0 231.172897 11000.0 231.209503 21000.0 234.453903 4400.0 235.169601 7100.0 239.178894 8700.0 239.201202 4500.0 249.125305 5200.0 249.161499 14000.0 249.183807 45000.0 249.219299 27000.0 267.134888 11000.0 267.170593 79000.0 267.194489 30000.0 267.232391 6600.0 END IONS BEGIN IONS PEPMASS=819.47 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489689 SCANS=494 78.697197 8200.0 81.781403 8900.0 87.043503 150000.0 88.046898 12000.0 93.069397 16000.0 95.084999 10000.0 97.063904 13000.0 99.079803 9500.0 101.058899 17000.0 102.682701 9000.0 105.069199 14000.0 115.074097 19000.0 117.090302 64000.0 118.093597 14000.0 120.964996 52000.0 122.728699 9400.0 125.095001 18000.0 133.099701 17000.0 137.094696 10000.0 141.087494 160000.0 146.980698 3500000.0 156.150803 11000.0 164.991302 39000.0 175.131104 20000.0 188.0065 29000.0 203.042801 730000.0 221.053497 1300000.0 234.175705 10000.0 241.175201 38000.0 247.0681 44000.0 265.081909 11000.0 277.11499 11000.0 321.141602 3800000.0 377.204407 33000.0 383.201599 10000.0 421.229889 20000000.0 422.23111 13000.0 819.477173 12000.0 END IONS BEGIN IONS PEPMASS=437.203 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489690 SCANS=299 76.748299 2000.0 76.752701 2100.0 79.054001 8500.0 81.069504 40000.0 81.073898 3100.0 83.048798 6800.0 83.085098 18000.0 85.064499 8700.0 85.1008 6200.0 89.059097 2400.0 91.053596 7900.0 93.069298 20000.0 95.048599 6800.0 95.0849 40000.0 95.090599 3600.0 95.859001 2000.0 97.0644 7100.0 97.100502 18000.0 99.043602 2400.0 99.079803 87000.0 102.842499 2000.0 105.032303 2500.0 105.069199 17000.0 107.0476 2500.0 107.084702 34000.0 107.091301 3900.0 109.064003 13000.0 109.100502 43000.0 110.103401 3500.0 111.043297 3000.0 111.079697 6700.0 111.115997 7500.0 113.058701 3200.0 113.095299 4600.0 113.131798 2800.0 117.068901 4100.0 117.225998 2200.0 119.084801 22000.0 121.027603 8600.0 121.063904 5200.0 121.100304 23000.0 123.079498 14000.0 123.115799 22000.0 125.059196 3100.0 125.095299 14000.0 127.103798 2500.0 127.111099 27000.0 128.114304 3400.0 129.069504 3300.0 130.999298 7500.0 131.084503 10000.0 133.063507 2700.0 133.100403 19000.0 135.079193 6600.0 135.115799 18000.0 137.0952 8500.0 137.131302 16000.0 139.074005 1900.0 139.110107 4800.0 141.0896 4200.0 141.126907 2400.0 143.070908 2700.0 143.084503 10000.0 143.105606 3600.0 145.100296 17000.0 147.079193 5600.0 147.115601 16000.0 149.0224 790000.0 149.095001 9600.0 149.1315 13000.0 151.074203 4700.0 151.110703 7400.0 151.146606 3400.0 153.126999 3300.0 155.084503 6900.0 157.100098 15000.0 159.079697 4900.0 159.100601 10000.0 159.115707 18000.0 161.094498 5100.0 161.131607 11000.0 163.110596 4800.0 163.146805 6300.0 165.018097 2400.0 165.089706 3800.0 165.125702 3400.0 167.0327 82000.0 167.083694 2300.0 167.562302 2200.0 169.099594 7300.0 169.121094 2200.0 171.080002 4400.0 171.115997 10000.0 173.009506 4300.0 173.095703 13000.0 173.1315 14000.0 175.024902 13000.0 175.110306 6400.0 175.146805 7300.0 177.029297 2200.0 177.089294 4300.0 177.126007 3300.0 177.162292 6000.0 179.104507 2600.0 181.099701 6300.0 183.115097 12000.0 183.745102 2100.0 185.094803 6100.0 185.131104 8300.0 187.110397 6000.0 187.146606 7500.0 189.125702 4200.0 189.162796 4200.0 190.048294 7600.0 191.141403 4900.0 193.0354 2500.0 193.099899 3500.0 193.156097 3400.0 195.039001 3600.0 195.115295 7000.0 196.949997 2400.0 197.131699 11000.0 199.110397 4800.0 199.146301 7500.0 200.943802 9000.0 201.091599 2600.0 201.126297 2600.0 201.162094 3100.0 203.104797 2700.0 203.143204 3000.0 203.177505 2900.0 207.116592 4500.0 207.135193 5000.0 209.132706 11000.0 210.964203 3400.0 211.109604 2900.0 211.146393 5100.0 213.125397 7000.0 213.162292 5800.0 214.9599 2300.0 215.105896 3900.0 215.142303 4500.0 215.177902 2700.0 216.938507 6700.0 217.119598 2700.0 217.1577 3000.0 219.115997 2700.0 221.130707 2800.0 222.964706 4000.0 223.110794 3200.0 223.146698 7400.0 223.515106 2100.0 225.125504 8800.0 225.162292 3600.0 227.105392 2600.0 227.140594 6800.0 227.177307 3200.0 229.1203 3900.0 229.195007 3400.0 230.953293 2900.0 231.136307 3900.0 231.173203 2900.0 233.130707 2800.0 235.1465 4700.0 236.979904 3200.0 237.125793 5100.0 237.162796 4000.0 239.105194 2800.0 239.141602 5100.0 239.177902 2300.0 240.939102 21000.0 241.119507 3500.0 241.157303 2400.0 241.194107 3000.0 242.954498 33000.0 245.150894 3200.0 247.146301 5500.0 249.161804 6600.0 251.140594 2900.0 251.177902 3900.0 253.119995 2500.0 253.155899 3200.0 253.192001 2400.0 255.135696 3100.0 255.209 2800.0 258.949585 34000.0 260.964905 16000.0 263.140808 6300.0 265.155792 4000.0 265.19339 2600.0 267.135406 2500.0 267.171295 5100.0 267.207214 2800.0 269.153015 2600.0 269.187286 2600.0 275.176392 3700.0 279.173096 2400.0 281.151398 4800.0 281.189514 3800.0 281.220612 2500.0 281.964905 4600.0 283.167694 6300.0 283.203796 3800.0 283.979889 4600.0 289.191711 2600.0 293.188599 2600.0 297.000702 15000.0 298.982391 4800.0 299.016693 95000.0 307.203888 3200.0 309.218292 4100.0 315.010101 3400.0 317.027405 16000.0 323.196411 3800.0 325.213287 3000.0 325.248199 2600.0 335.196686 3300.0 340.044006 14000.0 355.079315 34000.0 373.089813 14000.0 377.228088 4500.0 391.099304 4300.0 391.29599 2600.0 396.102905 6400.0 401.304504 4200.0 419.289795 31000.0 437.202393 150000.0 437.297302 25000.0 437.774689 2600.0 447.34021 8000.0 END IONS BEGIN IONS PEPMASS=814.514 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489691 SCANS=698 77.382896 15000.0 78.101097 15000.0 83.084999 2400000.0 84.069397 16000.0 89.059097 74000.0 98.983398 1100000.0 99.380402 16000.0 101.095398 4300000.0 124.9897 31000.0 124.998901 570000.0 131.893997 15000.0 142.121597 81000.0 143.009399 1700000.0 145.121201 25000.0 151.014404 25000.0 161.684998 31000.0 169.024796 50000.0 173.140396 15000.0 187.035294 27000.0 199.071503 14000000.0 214.5401 19000.0 225.087097 410000.0 243.073303 27000.0 243.097305 410000.0 251.107407 22000.0 255.133301 85000.0 299.159698 12000000.0 343.188812 72000.0 355.222198 20000.0 399.247803 15000000.0 409.357788 17000.0 447.34671 19000.0 730.940674 35000.0 END IONS BEGIN IONS PEPMASS=797.488 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489692 SCANS=2911 75.9039 18000.0 77.083 16000.0 78.987198 19000.0 78.991096 24000.0 83.085098 2900000.0 86.154198 19000.0 89.059097 120000.0 98.983498 1600000.0 101.095398 5000000.0 116.9935 22000.0 124.998901 550000.0 125.007896 35000.0 133.182007 18000.0 133.969604 22000.0 141.946396 25000.0 142.121704 95000.0 143.009399 1900000.0 145.121201 36000.0 161.686096 33000.0 164.149307 19000.0 169.025101 53000.0 172.922607 18000.0 178.289001 19000.0 199.071503 14000000.0 225.087204 420000.0 243.097397 410000.0 251.106796 20000.0 252.424393 18000.0 255.134399 100000.0 299.15979 11000000.0 343.185089 72000.0 399.247803 6600000.0 499.210785 34000.0 506.353088 23000.0 545.361877 23000.0 730.936707 24000.0 770.696594 22000.0 797.468628 43000.0 END IONS BEGIN IONS PEPMASS=416.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489693 SCANS=4380 79.053703 5900.0 79.0644 4800.0 81.069504 16000.0 82.072601 4500.0 82.540901 1600.0 83.048897 2200.0 83.085098 78000.0 83.313599 1700.0 85.064301 6100.0 85.100998 2000.0 86.582802 1700.0 87.038498 3700.0 87.043503 46000.0 87.7061 2100.0 89.058998 3100.0 91.053802 3700.0 93.069099 5500.0 93.949203 1700.0 94.072701 2500.0 95.048698 4500.0 95.0849 15000.0 96.088203 3200.0 97.064102 10000.0 97.100403 5100.0 98.067101 2000.0 98.983498 35000.0 99.043098 1900.0 99.079803 15000.0 99.116096 1900.0 101.059196 2400.0 101.095398 120000.0 103.0383 2000.0 105.069099 5700.0 107.084702 8400.0 108.084396 10000.0 109.063904 7100.0 109.100304 13000.0 110.1036 3900.0 111.079597 2900.0 111.115997 3400.0 113.095398 3500.0 115.074501 31000.0 116.078201 3700.0 117.090103 39000.0 119.084702 9800.0 120.087898 1800.0 121.063599 5100.0 121.100304 6500.0 122.103302 1900.0 123.079399 5300.0 123.1157 6200.0 124.082603 4900.0 124.999001 16000.0 125.094803 3200.0 126.090302 5500.0 127.110901 3000.0 129.068802 2400.0 131.084595 5300.0 133.100296 9500.0 135.079193 3200.0 135.116104 9000.0 136.118805 2700.0 137.095398 4200.0 137.132095 2400.0 139.074493 3900.0 142.121307 8100.0 143.009399 47000.0 143.068893 4400.0 143.084396 3300.0 145.100296 5300.0 146.103607 2800.0 146.304703 2100.0 147.115707 7700.0 149.022507 4000.0 149.095306 3900.0 149.131302 1900.0 151.074203 2800.0 151.110107 2600.0 154.058502 1900.0 155.105194 3100.0 157.100296 3400.0 157.121307 4700.0 159.079605 5800.0 159.115295 4000.0 160.084106 2700.0 160.118103 3500.0 161.094406 5200.0 161.131805 3900.0 163.110397 3100.0 165.089996 2300.0 169.024307 2100.0 171.115799 2400.0 172.119003 2800.0 173.1315 4500.0 175.014404 5100.0 175.1315 12000.0 175.145706 3400.0 177.126205 2700.0 185.131607 3400.0 187.073105 2000.0 187.110504 3000.0 189.123795 1900.0 195.136307 17000.0 198.134903 2100.0 199.071503 370000.0 201.092804 2000.0 202.165207 2100.0 215.184296 1800.0 217.121307 2200.0 225.087402 9100.0 233.172607 3400.0 235.167603 2400.0 236.171402 2700.0 237.146896 6800.0 239.180206 2100.0 243.098404 12000.0 286.187988 2100.0 294.192108 2300.0 299.15979 300000.0 318.349396 2100.0 352.267792 2800.0 356.259094 2300.0 375.245392 2800.0 380.257996 3200.0 380.300293 7700.0 398.269897 5200.0 398.313599 12000.0 399.247803 150000.0 416.247986 7300.0 416.304993 21000.0 END IONS BEGIN IONS PEPMASS=399.248 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489694 SCANS=9 80.972702 260000.0 81.069603 360000.0 83.084999 100000000.0 89.059097 3700000.0 98.983398 70000000.0 101.095299 150000000.0 116.993698 520000.0 124.998901 25000000.0 142.121597 2600000.0 142.641495 160000.0 143.009293 68000000.0 145.121201 1200000.0 151.014404 850000.0 151.828796 180000.0 155.045502 210000.0 169.024506 1800000.0 181.060501 220000.0 186.544205 230000.0 187.035706 880000.0 199.071396 370000000.0 225.086899 8900000.0 243.097504 12000000.0 255.134003 1700000.0 299.159698 130000000.0 308.895111 160000.0 328.641113 160000.0 343.185791 800000.0 347.239197 190000.0 355.225098 190000.0 399.247711 20000000.0 END IONS BEGIN IONS PEPMASS=421.23 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190722_MART2018_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based: Match] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489695 SCANS=11 78.472298 70000.0 79.137703 81000.0 84.991501 60000.0 88.909401 57000.0 91.527298 110000.0 91.7453 60000.0 109.100899 76000.0 110.968597 74000.0 120.965103 1000000.0 127.110199 90000.0 141.087494 2900000.0 146.980698 52000000.0 155.017807 89000.0 160.017899 76000.0 164.991501 520000.0 188.007004 150000.0 203.042801 10000000.0 221.053497 19000000.0 239.063904 94000.0 241.175003 750000.0 247.068405 690000.0 265.0802 110000.0 277.115295 210000.0 321.14151 48000000.0 377.20401 280000.0 421.229706 150000000.0 END IONS BEGIN IONS PEPMASS=437.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003137287] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489696 SCANS=36507 53.322102 5600.0 54.5797 7700.0 73.651604 6200.0 73.814003 6500.0 82.830498 6300.0 84.3965 6600.0 88.539597 5900.0 91.6026 7000.0 101.309502 6300.0 110.894203 6700.0 114.3507 6900.0 135.338593 6600.0 177.935699 6600.0 187.353302 6500.0 189.533905 6300.0 189.708099 6700.0 192.491394 7600.0 227.119095 9600.0 260.976807 6900.0 281.383606 6300.0 300.218292 7800.0 366.829315 7200.0 388.6297 6900.0 389.843903 7000.0 399.452911 10000.0 434.264313 16000.0 437.234894 9800000.0 438.237915 320000.0 439.514008 7800.0 440.23761 14000.0 END IONS BEGIN IONS PEPMASS=415.251 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based: Match] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489697 SCANS=5134 55.263802 4500.0 56.434502 4900.0 60.571201 5300.0 63.330601 5300.0 73.064598 21000.0 73.314201 5100.0 74.681198 4700.0 84.745003 4700.0 87.043602 120000.0 89.059196 2100000.0 92.248901 5000.0 107.069702 200000.0 117.0905 18000.0 119.234001 4900.0 119.571198 5500.0 123.346901 4800.0 129.160095 4900.0 130.085999 55000.0 131.069901 52000.0 133.085403 1700000.0 133.760101 5700.0 135.100693 5500.0 151.095703 40000.0 153.241699 8400.0 159.274094 5000.0 159.9328 5000.0 166.671997 5200.0 175.096497 14000.0 177.111496 250000.0 195.122192 12000.0 203.036804 12000.0 221.138107 6000.0 223.297104 6100.0 228.766006 6600.0 238.968506 5200.0 239.148804 15000.0 266.387787 5100.0 274.7052 5400.0 283.173004 11000.0 283.963013 5800.0 288.943787 5800.0 306.642212 5900.0 327.003906 5200.0 327.201508 8700.0 336.731903 5700.0 350.659302 5700.0 366.990112 5800.0 371.227509 5800.0 415.148499 13000.0 END IONS BEGIN IONS PEPMASS=432.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003137287] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489698 SCANS=175738 52.4459 9800.0 52.5341 10000.0 54.886902 9200.0 57.588501 10000.0 57.840401 11000.0 63.529999 11000.0 64.923698 9500.0 66.740997 9900.0 69.2976 11000.0 69.610603 11000.0 70.801903 13000.0 73.064301 32000.0 73.7229 9700.0 79.5522 11000.0 81.979301 10000.0 82.259903 12000.0 83.602501 10000.0 83.9711 12000.0 85.531403 11000.0 87.043602 160000.0 87.576401 10000.0 89.059303 3400000.0 89.702103 11000.0 91.074799 23000.0 95.443703 13000.0 97.664299 11000.0 99.223999 12000.0 107.069901 320000.0 116.941399 17000.0 117.090599 28000.0 117.396896 12000.0 130.085999 68000.0 131.069901 120000.0 132.577194 11000.0 133.085602 3800000.0 135.101196 14000.0 151.096298 90000.0 172.2108 9700.0 175.096298 41000.0 177.111801 940000.0 180.684006 12000.0 195.122299 33000.0 207.013397 15000.0 221.138107 80000.0 226.491699 12000.0 239.149002 96000.0 283.174591 88000.0 320.893402 13000.0 327.202087 73000.0 361.752014 13000.0 371.227386 86000.0 415.253204 170000.0 416.314209 12000.0 438.371887 13000.0 END IONS BEGIN IONS PEPMASS=476.304 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489699 SCANS=3 54.147499 5800.0 54.923401 5600.0 58.402 5800.0 59.148499 5800.0 61.974201 6300.0 62.761398 6100.0 67.296898 6500.0 71.6157 5900.0 73.064697 18000.0 73.5084 5800.0 73.512299 6000.0 77.651199 7000.0 79.908401 6700.0 82.4841 6800.0 87.006599 7600.0 87.0438 110000.0 89.059303 1400000.0 91.075203 15000.0 92.214104 6100.0 103.264801 7000.0 107.069901 120000.0 107.2276 6300.0 117.091003 16000.0 121.386101 6300.0 123.754997 7200.0 124.710098 6700.0 126.911201 7000.0 129.537598 6500.0 130.0858 26000.0 131.070206 50000.0 133.085602 1600000.0 133.327103 6400.0 137.687897 7500.0 137.697098 7100.0 140.379807 7700.0 147.894608 7100.0 151.096298 37000.0 158.705795 6800.0 159.100098 7300.0 169.5383 6500.0 175.0961 32000.0 175.190399 6500.0 177.111893 390000.0 196.943298 7100.0 219.270798 7000.0 221.138504 34000.0 223.155899 7900.0 239.149094 30000.0 276.617889 7600.0 283.175903 25000.0 287.785797 9200.0 321.140289 8200.0 327.200592 17000.0 351.477386 7300.0 352.988312 6400.0 371.225311 14000.0 412.848206 8600.0 415.256104 15000.0 455.071503 9100.0 459.278687 23000.0 468.885193 8700.0 476.269287 15000.0 END IONS BEGIN IONS PEPMASS=497.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489700 SCANS=340 50.7845 250.0 53.785099 280.0 55.0718 270.0 55.6022 240.0 61.001099 260.0 64.549599 280.0 65.570801 270.0 69.981598 260.0 73.979897 350.0 75.2994 400.0 80.667503 330.0 87.622002 300.0 89.550301 340.0 90.236504 270.0 97.435204 290.0 101.609299 280.0 104.330597 300.0 106.4599 260.0 110.070801 1100.0 122.071701 1300.0 123.079002 1400.0 124.0868 2600.0 127.9375 290.0 128.319504 310.0 129.7117 290.0 136.406998 300.0 149.2258 270.0 163.778503 270.0 171.725204 360.0 221.139603 340.0 228.125702 320.0 249.133408 760.0 261.166595 320.0 273.515686 310.0 277.094788 950.0 283.121887 500.0 303.110596 330.0 317.439087 290.0 321.120605 330.0 358.154785 290.0 365.1474 320.0 426.900208 290.0 453.197906 1100.0 479.241791 520.0 496.242615 6400.0 497.235596 180000.0 END IONS BEGIN IONS PEPMASS=481.259 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489701 SCANS=21 55.7714 10000.0 66.251297 10000.0 70.415703 12000.0 73.170502 12000.0 84.928703 13000.0 92.574997 12000.0 94.046898 12000.0 105.936798 12000.0 111.806503 15000.0 112.717499 12000.0 114.706299 11000.0 122.847504 13000.0 135.885696 12000.0 136.093002 12000.0 140.001404 12000.0 209.102097 14000.0 213.207199 12000.0 236.862396 13000.0 279.331604 13000.0 349.711395 13000.0 368.974915 13000.0 411.217987 13000.0 477.786011 15000.0 481.26059 14000000.0 482.263885 640000.0 END IONS BEGIN IONS PEPMASS=459.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Decaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489702 SCANS=11 51.424301 1200.0 52.314301 1200.0 54.792599 1400.0 57.786301 1500.0 57.789001 1100.0 62.383499 1200.0 67.3283 1300.0 71.944199 1300.0 73.064301 4500.0 74.087502 1000.0 74.494003 1300.0 75.100998 1300.0 76.463799 1200.0 87.043602 32000.0 89.059196 440000.0 89.614899 1200.0 91.074997 1600.0 94.878601 1300.0 97.064201 1700.0 107.069702 41000.0 109.779404 1300.0 110.070099 1300.0 112.887299 1300.0 117.090599 4100.0 123.079201 1300.0 130.085693 11000.0 131.070007 12000.0 133.085403 340000.0 135.100998 1600.0 137.129898 1600.0 150.770203 1500.0 151.096298 6000.0 159.756302 1500.0 174.089294 1300.0 175.095901 4600.0 176.340393 1300.0 177.111603 52000.0 182.5047 1300.0 209.976105 1600.0 221.137802 3600.0 225.425598 1400.0 239.147598 2800.0 283.174896 1600.0 327.200897 1400.0 354.819702 1500.0 413.138702 1300.0 413.155792 1200.0 430.771515 1300.0 431.967285 1300.0 458.201904 1800.0 458.257111 4600.0 459.163086 5600.0 END IONS BEGIN IONS PEPMASS=503.303 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489703 SCANS=15 51.087898 27000.0 51.574799 28000.0 53.426201 30000.0 55.388401 32000.0 58.2813 29000.0 60.321701 40000.0 61.397099 27000.0 73.064201 69000.0 87.043602 900000.0 89.059196 10000000.0 99.935204 31000.0 102.327698 30000.0 107.069702 1100000.0 109.9468 32000.0 113.309402 34000.0 114.604202 32000.0 117.0905 130000.0 123.960701 31000.0 125.259598 34000.0 130.0858 180000.0 131.069702 310000.0 133.085403 7700000.0 142.989594 32000.0 143.175705 32000.0 145.012497 30000.0 151.0961 150000.0 159.087997 32000.0 166.531403 33000.0 175.096298 150000.0 176.421295 35000.0 176.434601 34000.0 177.111496 1200000.0 183.019104 30000.0 187.490601 33000.0 221.136902 36000.0 222.354996 34000.0 234.268204 41000.0 262.569885 35000.0 342.383301 41000.0 360.5672 31000.0 375.538208 36000.0 406.104004 36000.0 423.879913 36000.0 452.4198 40000.0 505.58609 38000.0 END IONS BEGIN IONS PEPMASS=520.33 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135327] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489704 SCANS=1 51.734001 110000.0 52.7756 96000.0 53.022099 100000.0 58.419201 97000.0 71.519096 110000.0 71.760002 110000.0 72.220596 95000.0 72.658798 110000.0 73.064499 260000.0 73.233803 96000.0 75.540001 130000.0 78.260399 110000.0 81.8694 100000.0 87.043503 1500000.0 89.059303 16000000.0 97.630501 120000.0 106.254402 100000.0 107.069801 1500000.0 109.099297 130000.0 117.0905 280000.0 121.126801 110000.0 130.0858 260000.0 131.069901 680000.0 131.4552 110000.0 131.745407 97000.0 133.085602 18000000.0 135.100693 100000.0 136.847305 100000.0 147.665405 110000.0 151.0961 320000.0 160.114304 110000.0 164.005203 120000.0 175.096405 330000.0 177.111694 5000000.0 184.758606 110000.0 220.617599 120000.0 221.137894 350000.0 231.544601 110000.0 239.150299 240000.0 283.175293 200000.0 430.039795 120000.0 465.731415 130000.0 503.308685 170000.0 511.06369 120000.0 END IONS BEGIN IONS PEPMASS=541.259 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135327] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489705 SCANS=307 50.823799 240.0 54.802898 250.0 55.3605 270.0 57.376701 280.0 58.4291 340.0 61.994202 280.0 63.0256 280.0 64.158798 260.0 68.6091 250.0 78.640404 290.0 83.268204 290.0 83.544403 260.0 84.928802 280.0 85.181702 250.0 86.840797 270.0 87.735603 310.0 96.425598 280.0 97.978104 270.0 104.107101 360.0 119.046898 290.0 139.854401 260.0 148.957901 270.0 152.372803 300.0 152.514297 300.0 164.591904 300.0 190.205505 290.0 215.646698 310.0 246.149704 500.0 262.101288 260.0 267.885193 290.0 280.881714 290.0 379.827301 340.0 453.203613 440.0 497.235687 330.0 529.395508 420.0 540.27533 890.0 541.26062 100000.0 543.924011 350.0 545.396973 320.0 END IONS BEGIN IONS PEPMASS=525.285 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135327] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O INCHI=InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489706 SCANS=23 52.342499 8600.0 55.650799 7900.0 60.669201 10000.0 61.828201 9200.0 62.377201 9000.0 66.620003 9400.0 67.735397 9100.0 70.336403 9100.0 70.494797 9100.0 72.742699 9700.0 74.367401 9000.0 100.699898 11000.0 121.589996 10000.0 121.965401 8800.0 121.972702 9900.0 135.641098 12000.0 136.871796 9300.0 143.7724 9500.0 149.043503 9600.0 150.230499 8700.0 153.236496 10000.0 164.682404 9200.0 166.354904 9800.0 177.595001 8800.0 181.154205 8900.0 188.990799 10000.0 200.539703 8900.0 220.985397 9000.0 377.806213 13000.0 403.685394 9700.0 459.056305 10000.0 462.490906 11000.0 525.286072 5900000.0 526.289001 260000.0 END IONS BEGIN IONS PEPMASS=365.147 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=MoNA:693384 Triethyl phosphate [IIN-based on: CCMSLIB00000566349] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489707 SCANS=8083 61.935799 950.0 98.983803 15000.0 116.994003 1600.0 127.015198 45000.0 131.085297 1000.0 145.024994 1500.0 155.0466 74000.0 159.116501 1000.0 165.090607 1100.0 173.095505 1700.0 183.077805 76000.0 191.068893 960.0 229.121399 1700.0 231.099701 1400.0 231.135605 990.0 237.091003 1300.0 241.1203 1900.0 243.099594 1500.0 245.116104 1900.0 255.136398 2600.0 259.132904 2700.0 261.443787 1000.0 273.110199 1600.0 273.147186 2200.0 277.140198 960.0 283.132202 2200.0 287.125702 1500.0 291.157593 1200.0 301.105286 2300.0 301.141907 5500.0 303.161194 1300.0 305.104614 1300.0 305.140015 2200.0 311.12619 3000.0 319.117706 2100.0 319.153503 4700.0 329.137909 2900.0 329.174408 1500.0 347.112488 2100.0 347.150208 5300.0 347.194489 1500.0 364.211212 1400.0 364.247101 3900.0 365.116608 11000.0 365.156586 11000.0 365.207794 3200.0 END IONS BEGIN IONS PEPMASS=205.059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=MoNA:693384 Triethyl phosphate [IIN-based on: CCMSLIB00000566349] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489708 SCANS=8082 51.9254 650.0 59.069801 790.0 59.8032 990.0 62.4814 810.0 67.466904 670.0 71.345398 780.0 72.5476 880.0 77.572701 950.0 89.897903 890.0 94.416603 910.0 94.983498 850.0 96.873398 880.0 99.651001 900.0 103.9282 880.0 107.049301 870.0 112.928398 720.0 119.084999 1500.0 123.585602 800.0 125.901199 880.0 131.084702 2200.0 133.063599 980.0 135.080399 1700.0 135.115799 1400.0 145.063599 2400.0 145.1008 4900.0 147.079407 1700.0 148.0383 1600.0 149.058899 910.0 149.095505 1700.0 156.510101 820.0 159.080093 3500.0 159.116806 5400.0 161.059296 1300.0 161.095795 2400.0 161.132401 1100.0 163.074295 2400.0 163.111603 6100.0 177.027603 1300.0 177.090302 5400.0 177.126404 2600.0 180.973801 720.0 187.075104 4400.0 187.111404 5100.0 199.527496 790.0 200.176102 780.0 203.084396 1400.0 204.077805 13000.0 204.104202 6100.0 204.137405 6400.0 204.173996 3000.0 205.060501 100000.0 205.084305 25000.0 205.100403 30000.0 205.121597 40000.0 205.155594 4200.0 END IONS BEGIN IONS PEPMASS=183.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=MoNA:693384 Triethyl phosphate [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489709 SCANS=5699 51.286201 530.0 55.9818 570.0 57.476398 710.0 58.030899 580.0 63.5 610.0 64.221703 560.0 66.736397 560.0 75.645699 610.0 77.916496 570.0 95.085197 2100.0 98.659897 700.0 98.983704 380000.0 100.595497 590.0 105.032898 1500.0 109.064201 1300.0 109.100601 670.0 110.960503 590.0 112.038597 610.0 113.870499 620.0 116.994301 43000.0 119.084801 1300.0 123.043297 1200.0 123.080002 6500.0 125.059097 1600.0 125.095802 610.0 127.014999 450000.0 135.777802 650.0 137.059097 1200.0 137.095795 3200.0 137.888306 750.0 139.075104 690.0 140.010406 7000.0 141.054092 720.0 144.445801 610.0 145.025696 9000.0 147.0793 940.0 151.039001 1100.0 151.0746 2800.0 153.069595 1000.0 155.046295 240000.0 159.827194 620.0 165.073807 3600.0 165.090607 3400.0 165.127304 1400.0 168.041794 1900.0 168.092102 1300.0 172.8311 680.0 179.101898 600.0 182.071793 2500.0 182.094803 7300.0 182.106796 1100.0 182.189301 6300.0 183.010895 1600.0 183.045395 2300.0 183.065598 6300.0 183.078293 80000.0 183.1017 16000.0 183.116302 35000.0 183.138397 1700.0 183.193893 4200.0 185.564804 690.0 END IONS BEGIN IONS PEPMASS=399.249 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003136142] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489710 SCANS=38 53.801998 1700.0 55.053902 16000.0 57.0695 48000.0 59.049099 6100.0 62.0695 1600.0 62.223701 1600.0 63.439701 1800.0 63.4893 1700.0 63.970798 1900.0 64.232597 1900.0 66.9161 1700.0 69.7845 1800.0 83.085098 51000.0 91.2603 1600.0 96.759697 2000.0 98.357498 2000.0 98.983704 22000.0 101.095703 100000.0 106.526802 1900.0 106.630898 1700.0 116.994698 2900.0 124.999496 18000.0 132.066406 2000.0 135.414093 1600.0 138.998505 2100.0 140.010406 2100.0 142.122406 7200.0 143.010101 61000.0 145.651398 1700.0 149.053696 2000.0 159.8927 1700.0 163.696594 2000.0 169.025803 2000.0 173.761398 1800.0 199.072495 280000.0 204.908493 1900.0 205.559204 1800.0 217.082901 2200.0 225.087601 8600.0 233.089996 2100.0 243.098495 12000.0 287.124603 1700.0 299.160889 48000.0 307.815308 2200.0 342.145111 1900.0 365.618408 2200.0 367.132385 2900.0 368.15799 2300.0 395.782196 2200.0 399.263 13000.0 END IONS BEGIN IONS PEPMASS=819.472 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003136142] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489711 SCANS=534 50.2047 6300.0 52.269699 5300.0 52.866798 4900.0 53.276402 5700.0 54.874802 5200.0 62.130901 5700.0 66.885597 6000.0 68.554497 5800.0 68.731598 5800.0 68.946098 5500.0 69.080002 6100.0 70.082199 5400.0 70.099701 5700.0 71.705902 6000.0 74.022499 6200.0 81.598099 7000.0 81.612198 6100.0 89.443398 5800.0 94.386703 6300.0 97.077301 6700.0 102.572502 6500.0 109.395798 5800.0 134.135193 5800.0 146.981705 21000.0 161.045197 6400.0 164.180695 6000.0 197.944794 6400.0 219.057297 7300.0 221.054199 7200.0 298.617096 9900.0 321.143585 86000.0 355.497589 6400.0 414.448303 6400.0 421.23111 270000.0 472.64801 6200.0 492.675812 6600.0 636.308716 7200.0 END IONS BEGIN IONS PEPMASS=421.23 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=190728_SSCAPE_DOM_SO_1_GNPS_not-merged.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based: Match] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC INCHI=InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489712 SCANS=131 61.982201 7000.0 63.5769 4100.0 63.815102 4200.0 64.830704 4700.0 65.269997 4500.0 82.658699 4600.0 83.688797 4400.0 84.279099 4700.0 91.030899 4300.0 92.209602 4100.0 95.243896 4300.0 95.549896 4100.0 96.560402 4200.0 102.435699 4300.0 111.509201 4000.0 114.189903 4400.0 116.653297 4900.0 124.080299 4300.0 126.313301 4600.0 133.6035 5200.0 136.865005 4200.0 138.339096 5000.0 141.088501 31000.0 146.981506 630000.0 157.344299 4200.0 164.992096 35000.0 168.789993 5000.0 188.007507 13000.0 203.044006 180000.0 209.565002 4400.0 217.685898 4200.0 221.054398 310000.0 239.064102 8100.0 241.175995 11000.0 247.070694 13000.0 255.887299 4700.0 259.954315 6500.0 321.143097 1500000.0 377.205902 17000.0 390.326996 4200.0 391.681091 4800.0 397.169708 7200.0 421.231812 2100000.0 END IONS BEGIN IONS PEPMASS=411.217 CHARGE=2 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190725_stachybotrys_mutants_IIN_paper.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=(2R,2'R,4a'S,6'S,7'R,8a'S)-7-formyl-4,7'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[benzofuran-2,1'-naphthalen]-6'-yl acetate [IIN-based on: CCMSLIB00005436087] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(C)[C@H](OC(C)=O)[C@H](O)C[C@]([C@@]1([H])CC[C@H]2C)(C)[C@]32CC4=C(O)C=C(CO)C(C=O)=C4O3>> INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489713 SCANS=312 163.038406 58000.0 189.163696 20000.0 411.2146 19000.0 END IONS BEGIN IONS PEPMASS=469.22 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190725_stachybotrys_mutants_IIN_paper.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=(2R,2'R,4a'S,6'S,7'R,8a'S)-7-formyl-4,7'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[benzofuran-2,1'-naphthalen]-6'-yl acetate [IIN-based on: CCMSLIB00005436087] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(C)[C@H](OC(C)=O)[C@H](O)C[C@]([C@@]1([H])CC[C@H]2C)(C)[C@]32CC4=C(O)C=C(CO)C(C=O)=C4O3>> INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489714 SCANS=223 391.188385 200000.0 399.759613 27000.0 402.336487 14000.0 406.557312 15000.0 409.19809 1900000.0 416.247589 15000.0 418.979401 33000.0 446.483002 14000.0 449.236389 18000.0 449.525909 21000.0 449.799713 12000.0 451.20871 140000.0 454.522888 17000.0 454.805695 16000.0 457.641296 69000.0 459.066711 20000.0 460.187805 12000.0 460.496887 25000.0 460.794586 31000.0 461.071503 15000.0 465.700592 15000.0 465.97641 36000.0 466.283813 29000.0 466.586212 13000.0 467.73819 13000.0 469.219086 4500000.0 469.309601 21000.0 469.338989 13000.0 470.694702 13000.0 471.632904 13000.0 472.183685 25000.0 472.491913 32000.0 472.780396 16000.0 475.160095 19000.0 477.580414 23000.0 477.877197 36000.0 478.191101 32000.0 479.71051 23000.0 END IONS BEGIN IONS PEPMASS=429.227 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190725_stachybotrys_mutants_IIN_paper.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=(2R,2'R,4a'S,6'S,7'R,8a'S)-7-formyl-4,7'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[benzofuran-2,1'-naphthalen]-6'-yl acetate [IIN-based: Match] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(C)[C@H](OC(C)=O)[C@H](O)C[C@]([C@@]1([H])CC[C@H]2C)(C)[C@]32CC4=C(O)C=C(CO)C(C=O)=C4O3>> INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489715 SCANS=221 105.070198 13000.0 107.085297 38000.0 109.1007 50000.0 119.085197 120000.0 121.101196 43000.0 123.1166 39000.0 133.100998 310000.0 134.104004 32000.0 135.044296 12000.0 135.116806 33000.0 145.101105 110000.0 147.116592 63000.0 149.132507 54000.0 151.038696 160000.0 151.111404 43000.0 158.951599 16000.0 159.116806 28000.0 159.473007 19000.0 159.532196 12000.0 159.770493 13000.0 159.999603 20000.0 160.649307 88000.0 160.709793 15000.0 160.945007 14000.0 161.134201 47000.0 161.180099 12000.0 161.241898 38000.0 161.302994 54000.0 161.360901 23000.0 161.628494 26000.0 161.652695 13000.0 162.046707 22000.0 162.316406 15000.0 162.374298 49000.0 162.436295 34000.0 162.499405 18000.0 162.540802 19000.0 162.738297 16000.0 163.007706 21000.0 163.019806 44000.0 163.038803 7600000.0 163.1474 16000.0 163.250198 16000.0 163.341003 17000.0 163.540207 17000.0 163.580597 13000.0 163.644196 37000.0 163.707596 43000.0 163.764893 13000.0 164.041794 630000.0 164.126602 13000.0 164.251694 33000.0 164.318497 12000.0 164.437805 12000.0 164.468506 17000.0 164.742905 17000.0 164.802399 57000.0 164.865997 35000.0 164.973602 22000.0 165.054398 160000.0 165.174805 16000.0 165.419205 17000.0 165.482101 100000.0 165.545395 16000.0 166.101105 16000.0 166.165405 23000.0 167.286102 17000.0 175.147705 36000.0 177.054703 52000.0 177.163406 87000.0 184.212097 20000.0 185.015396 17000.0 187.148102 2400000.0 187.971298 15000.0 188.151306 330000.0 189.054504 15000.0 189.163605 1400000.0 189.319107 18000.0 189.395905 12000.0 190.166595 190000.0 191.070099 68000.0 191.371201 12000.0 192.219894 15000.0 199.147797 13000.0 201.163406 43000.0 203.070496 50000.0 205.050903 15000.0 205.086197 28000.0 205.1586 290000.0 206.161102 32000.0 207.174301 290000.0 208.177795 38000.0 215.069901 23000.0 217.085907 43000.0 219.1017 30000.0 229.0867 28000.0 231.101395 110000.0 232.106201 18000.0 243.102005 40000.0 257.116791 40000.0 265.180389 13000.0 269.118103 41000.0 285.14859 18000.0 295.133087 25000.0 325.180115 69000.0 333.184814 39000.0 343.679596 16000.0 351.19519 1600000.0 352.198792 390000.0 358.959503 13000.0 361.109985 14000.0 369.205902 1600000.0 370.209106 410000.0 371.488312 12000.0 377.578491 16000.0 387.216095 65000.0 411.216095 100000.0 411.97641 16000.0 412.2229 20000.0 416.618011 13000.0 416.866394 13000.0 419.0896 74000.0 419.345215 16000.0 420.057007 21000.0 420.332214 15000.0 421.156708 20000.0 421.587311 26000.0 421.8508 45000.0 422.097504 19000.0 423.227112 16000.0 423.354889 14000.0 424.275604 12000.0 425.00351 16000.0 426.151398 19000.0 426.394012 35000.0 426.660797 29000.0 426.924896 13000.0 427.106201 17000.0 427.941986 16000.0 429.141205 25000.0 429.227112 6400000.0 429.308105 18000.0 429.3367 21000.0 430.142792 15000.0 430.229889 1800000.0 431.361786 16000.0 431.545685 17000.0 431.816986 30000.0 432.087311 37000.0 432.338806 12000.0 433.363007 14000.0 433.516907 15000.0 434.424805 28000.0 435.357605 13000.0 435.43399 14000.0 436.545898 17000.0 436.801788 42000.0 437.073303 27000.0 437.547485 20000.0 437.830688 14000.0 438.401306 13000.0 439.735504 75000.0 440.01059 16000.0 440.778412 18000.0 442.423492 13000.0 442.706207 18000.0 END IONS BEGIN IONS PEPMASS=369.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190725_stachybotrys_mutants_IIN_paper.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=(2R,2'R,4a'S,6'R,8a'S)-6,7-diformyl-4-hydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[benzofuran-2,1'-naphthalen]-6'-yl acetate [IIN-based: Match] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1(C)[C@H](OC(C)=O)CC[C@]([C@@]1([H])CC[C@H]2C)(C)[C@]32CC4=C(O)C=C(C=O)C(C=O)=C4O3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489716 SCANS=236 107.085197 61000.0 109.1008 67000.0 119.085197 86000.0 121.100899 200000.0 123.116501 27000.0 133.101105 36000.0 135.0802 16000.0 135.116501 140000.0 147.116898 29000.0 149.132202 62000.0 151.038406 16000.0 163.039001 25000.0 163.147995 83000.0 175.147598 21000.0 177.163193 36000.0 179.0336 690000.0 181.049301 60000.0 181.845505 12000.0 189.163498 350000.0 190.171402 150000.0 191.179199 130000.0 193.049606 30000.0 203.178894 18000.0 205.050095 38000.0 207.065002 170000.0 219.065903 16000.0 221.080795 100000.0 233.081497 21000.0 245.082794 15000.0 247.095901 32000.0 259.096985 41000.0 261.111694 30000.0 273.111908 93000.0 275.128113 17000.0 285.111786 38000.0 287.127502 25000.0 299.127686 70000.0 313.142792 51000.0 327.159088 14000.0 351.194 28000.0 369.205811 410000.0 END IONS BEGIN IONS PEPMASS=188.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190729_urine_biomarkers_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based: Match] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489717 SCANS=75 66.078796 10000.0 118.064598 53000.0 144.080399 110000.0 146.059601 520000.0 170.059494 48000.0 188.070099 290000.0 END IONS BEGIN IONS PEPMASS=159.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190729_urine_biomarkers_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based on: CCMSLIB00003139125] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489718 SCANS=221 66.079201 13000.0 132.0802 53000.0 159.091202 230000.0 END IONS BEGIN IONS PEPMASS=321.109 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190729_urine_biomarkers_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Enterolactone from NIST14 [IIN-based on: CCMSLIB00003138174] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489720 SCANS=1125 66.078796 15000.0 190.316406 11000.0 190.355103 12000.0 END IONS BEGIN IONS PEPMASS=299.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190729_urine_biomarkers_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Enterolactone from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489721 SCANS=1028 66.078903 14000.0 107.048599 300000.0 121.064301 16000.0 133.064301 300000.0 145.064697 39000.0 149.059601 14000.0 159.080307 17000.0 161.059006 12000.0 235.111298 21000.0 245.096405 24000.0 263.106201 70000.0 281.115814 22000.0 299.19931 33000.0 END IONS BEGIN IONS PEPMASS=281.117 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=20190729_urine_biomarkers_IIN.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Enterolactone from NIST14 [IIN-based on: CCMSLIB00003138174] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489722 SCANS=1127 66.078796 12000.0 105.069099 27000.0 107.048599 120000.0 121.0644 28000.0 133.064301 1500000.0 135.043793 22000.0 145.064697 24000.0 149.059204 140000.0 187.073807 14000.0 217.099792 11000.0 233.095001 13000.0 235.111404 53000.0 245.095703 100000.0 248.082901 43000.0 251.1064 13000.0 263.10611 450000.0 281.116791 210000.0 281.190002 28000.0 END IONS BEGIN IONS PEPMASS=188.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based on: CCMSLIB00003137142] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489723 SCANS=6 118.066597 270.0 142.065201 110.0 144.080704 270.0 146.061798 2200.0 147.063904 100.0 170.059296 260.0 188.070602 3500.0 189.076996 250.0 END IONS BEGIN IONS PEPMASS=188.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based on: CCMSLIB00003137142] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489724 SCANS=665 118.066597 270.0 142.065201 110.0 144.080704 270.0 146.061798 2200.0 147.063904 100.0 170.059296 260.0 188.070602 3500.0 189.076996 250.0 END IONS BEGIN IONS PEPMASS=205.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to L-Tryptophan from NIST14 [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489725 SCANS=9 118.065399 700.0 132.080505 380.0 143.072906 130.0 144.081299 820.0 146.060806 3300.0 147.062897 260.0 159.091202 980.0 170.060806 390.0 188.071899 17000.0 189.075394 1400.0 205.097595 1300.0 206.1017 120.0 END IONS BEGIN IONS PEPMASS=286.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=PIPERINE [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489726 SCANS=101 86.094101 190.0 112.075897 620.0 115.054199 320.0 135.043701 2100.0 136.0457 200.0 143.048996 670.0 150.092804 130.0 151.100204 240.0 159.043793 230.0 161.061005 110.0 171.045807 1100.0 173.059906 690.0 201.055893 19000.0 202.059204 2200.0 203.064606 160.0 215.107895 160.0 286.145599 33000.0 287.149292 7000.0 288.151093 630.0 END IONS BEGIN IONS PEPMASS=593.263 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=PIPERINE [IIN-based on: CCMSLIB00004721602] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489727 SCANS=344 308.126709 7900.0 309.131805 1600.0 310.132812 260.0 326.138397 1100.0 327.14209 290.0 END IONS BEGIN IONS PEPMASS=308.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=PIPERINE [IIN-based on: CCMSLIB00004721602] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489728 SCANS=125 308.127899 2000.0 309.129913 630.0 326.13739 310.0 327.1492 120.0 END IONS BEGIN IONS PEPMASS=607.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Bilirubin [IIN-based on: CCMSLIB00004718303] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489729 SCANS=112 277.127106 750.0 278.131989 190.0 309.119385 7400.0 310.124115 1600.0 311.131714 200.0 321.122314 1500.0 322.122589 330.0 323.105286 100.0 355.068298 120.0 533.220093 120.0 605.237976 1500.0 606.242188 1100.0 607.253723 2500.0 608.257629 1000.0 609.25 170.0 END IONS BEGIN IONS PEPMASS=585.271 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Bilirubin [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489730 SCANS=60 172.073502 230.0 182.093796 220.0 183.089706 270.0 189.099304 120.0 193.087006 120.0 194.097 200.0 195.097504 220.0 196.073898 100.0 196.102798 180.0 197.105896 580.0 198.079407 100.0 198.1129 350.0 199.085602 160.0 208.109604 140.0 209.082397 130.0 209.103302 150.0 210.0923 250.0 211.085007 1200.0 211.121994 900.0 212.089401 460.0 212.130096 1100.0 213.100403 470.0 213.134293 160.0 214.106995 320.0 222.091202 180.0 223.083893 120.0 224.1008 620.0 225.101395 1700.0 226.106903 860.0 227.115295 2200.0 227.1492 170.0 228.119598 340.0 229.128799 230.0 236.104797 180.0 237.098297 110.0 238.115204 440.0 239.116394 1600.0 240.124207 1300.0 241.129898 350.0 242.103302 170.0 243.111404 110.0 253.097504 280.0 253.132004 510.0 254.117294 430.0 255.120499 270.0 255.147293 610.0 256.119385 420.0 257.127289 1100.0 258.09671 120.0 258.129913 300.0 267.117493 160.0 268.117493 220.0 269.102997 1400.0 270.106689 280.0 271.106415 1300.0 271.143494 4100.0 272.112793 200.0 272.145691 780.0 273.147614 100.0 275.140106 160.0 281.127411 360.0 282.112 280.0 283.107086 450.0 284.114197 1300.0 285.1203 1200.0 286.13031 19000.0 287.135712 3900.0 288.140594 470.0 297.121307 4200.0 298.127411 1500.0 298.275604 110.0 298.729187 110.0 298.809906 120.0 298.906403 110.0 298.930389 140.0 298.98999 220.0 299.138306 240000.0 299.36261 270.0 299.62851 220.0 299.829498 120.0 299.9888 120.0 300.038513 120.0 300.0755 360.0 300.141907 47000.0 301.144104 4900.0 302.146698 550.0 302.315094 110.0 330.162506 130.0 335.133087 110.0 390.180511 100.0 405.205902 120.0 418.210602 110.0 421.173798 110.0 435.189789 120.0 437.191406 160.0 447.174408 110.0 449.193512 260.0 450.198486 100.0 451.202789 140.0 452.213501 150.0 453.220306 100.0 462.202606 500.0 463.206787 220.0 465.228699 190.0 467.247711 120.0 479.241211 160.0 494.205688 110.0 510.222992 140.0 511.232391 900.0 512.231812 200.0 523.233093 190.0 524.241821 160.0 525.244385 450.0 538.250427 180.0 540.265686 390.0 565.244385 180.0 566.244202 170.0 567.233582 260.0 568.244873 160.0 569.238098 930.0 570.242188 440.0 582.24707 1200.0 583.130798 110.0 583.255615 13000.0 583.387695 140.0 583.42981 100.0 584.117615 210.0 584.262878 38000.0 584.418213 100.0 585.267517 15000.0 585.439026 120.0 586.270813 3700.0 587.272705 450.0 587.432312 540.0 587.549988 960.0 588.436584 140.0 588.546021 260.0 589.440979 450.0 END IONS BEGIN IONS PEPMASS=585.271 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Bilirubin [IIN-based on: CCMSLIB00004718303] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489731 SCANS=734 167.084595 120.0 169.082108 200.0 178.062607 100.0 180.079605 100.0 181.084396 100.0 182.093002 240.0 183.090897 500.0 184.109604 240.0 185.101105 120.0 192.080597 110.0 194.096695 330.0 195.092194 140.0 196.069305 100.0 196.102097 230.0 197.074493 280.0 197.104797 660.0 198.087097 140.0 198.1138 560.0 199.089203 270.0 199.119095 370.0 200.109894 170.0 208.074905 100.0 208.110504 120.0 209.107101 110.0 210.087097 460.0 210.122696 150.0 211.084503 1500.0 211.121902 1400.0 212.094299 440.0 212.129196 1300.0 213.1008 760.0 213.132797 340.0 214.108505 200.0 222.091095 230.0 223.097107 420.0 224.101807 740.0 225.1017 2500.0 225.135193 210.0 226.108093 1100.0 227.115799 2700.0 228.120102 410.0 229.132706 220.0 230.117401 120.0 236.105804 110.0 237.106903 180.0 238.117294 460.0 239.116196 2700.0 240.123001 2100.0 241.131699 680.0 242.103699 180.0 251.116196 130.0 253.095703 260.0 253.133301 510.0 254.117493 610.0 255.112198 270.0 255.147705 610.0 256.118591 490.0 257.12619 1500.0 258.100494 230.0 258.132385 300.0 267.10791 160.0 268.117889 230.0 269.10379 1300.0 270.106995 260.0 270.133514 200.0 271.106689 1200.0 271.142792 6400.0 272.144012 1200.0 273.149811 110.0 275.138885 100.0 281.123596 430.0 282.108185 500.0 283.107391 600.0 284.113312 1800.0 285.119812 1200.0 286.045013 110.0 286.130402 23000.0 287.134796 4900.0 288.133606 670.0 289.140289 210.0 295.102814 150.0 297.121887 4800.0 298.127289 1300.0 298.266296 120.0 298.573792 100.0 298.743103 130.0 298.930603 140.0 298.971313 190.0 299.005798 260.0 299.138397 330000.0 299.367401 780.0 299.428894 220.0 299.557709 120.0 299.587494 120.0 299.630188 620.0 299.833588 200.0 300.013702 150.0 300.141693 64000.0 301.144714 7300.0 301.220215 120.0 302.080414 150.0 302.147095 570.0 302.221008 210.0 302.264587 100.0 344.178406 110.0 376.162903 120.0 437.192596 130.0 449.193115 280.0 450.201202 220.0 462.203308 280.0 463.208099 190.0 465.221313 150.0 467.239685 170.0 510.22229 180.0 511.234711 850.0 512.232727 260.0 523.240417 260.0 524.242126 160.0 525.248779 580.0 526.250916 160.0 540.273804 280.0 541.266174 130.0 555.261292 110.0 556.263123 140.0 565.238281 150.0 566.242371 130.0 567.236389 180.0 568.247314 120.0 569.241211 870.0 570.238586 370.0 582.24707 930.0 583.255981 15000.0 583.98822 120.0 584.069092 110.0 584.120422 200.0 584.263672 43000.0 585.068787 150.0 585.267212 17000.0 585.406494 160.0 586.270691 4000.0 587.272827 580.0 587.429016 310.0 587.551697 600.0 588.433594 110.0 589.442017 290.0 END IONS BEGIN IONS PEPMASS=766.573 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003140150] [M-2H2O+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489732 SCANS=447 184.072403 5000.0 185.076706 370.0 629.554626 180.0 763.605225 150.0 766.490601 110.0 766.574585 1500.0 767.582275 640.0 768.590271 640.0 769.590027 190.0 770.604126 210.0 780.568787 110.0 END IONS BEGIN IONS PEPMASS=785.587 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003140150] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489733 SCANS=448 86.096298 180.0 104.107399 130.0 125.000397 550.0 146.982101 700.0 184.074905 37000.0 185.078201 2100.0 186.080002 360.0 478.319 170.0 479.336304 100.0 502.334595 160.0 503.33551 190.0 575.519775 100.0 576.509583 490.0 577.509399 120.0 597.488892 220.0 598.488281 900.0 599.492981 590.0 617.474487 110.0 721.480286 270.0 722.483276 1500.0 723.480286 770.0 724.495483 150.0 729.482178 260.0 781.555115 5800.0 782.566711 12000.0 783.570984 6000.0 784.429871 110.0 784.583923 12000.0 785.588928 5000.0 786.521973 190.0 786.593323 1800.0 787.536194 110.0 787.599915 370.0 787.65863 130.0 788.557312 830.0 788.614929 720.0 789.559082 230.0 789.610718 250.0 790.564819 150.0 END IONS BEGIN IONS PEPMASS=758.569 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=drugmetabolism_full_INN_workflow.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] [2M-3H2O+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489734 SCANS=268 86.096298 280.0 124.998703 810.0 166.061707 270.0 184.071793 90000.0 185.043304 110.0 185.074402 5400.0 186.076096 710.0 478.326111 110.0 496.336609 300.0 497.347107 130.0 502.327515 160.0 575.500977 230.0 757.545715 110.0 758.403503 270.0 758.570679 52000.0 759.359619 120.0 759.573486 26000.0 760.578125 5200.0 761.58313 850.0 762.582703 120.0 END IONS BEGIN IONS PEPMASS=283.106 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_GNPS2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=cyclo(L-Tyr-L-Pro) [IIN-based on: CCMSLIB00000007138] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489735 SCANS=948 86.0961 490.0 219.106995 110.0 283.104309 1600.0 END IONS BEGIN IONS PEPMASS=261.124 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_GNPS2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=cyclo(L-Tyr-L-Pro) [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489736 SCANS=460 107.0485 4100.0 113.069702 420.0 136.074905 6600.0 137.077606 230.0 154.072495 410.0 155.080399 1800.0 233.126999 1400.0 261.122803 20000.0 262.126404 3500.0 END IONS BEGIN IONS PEPMASS=467.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_GNPS2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Diethyl phthalate from NIST14 [IIN-based on: CCMSLIB00003135032] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489737 SCANS=233 102.993698 3900.0 111.999001 4100.0 121.004501 3200.0 149.022507 15000.0 167.996704 38000.0 168.498093 7500.0 177.002106 49000.0 177.503601 8600.0 186.007599 56000.0 186.509506 11000.0 195.012604 64000.0 195.514099 11000.0 204.018402 9400.0 207.033096 4000.0 214.0392 7700.0 223.043594 27000.0 223.545593 4800.0 237.059097 7500.0 242.070602 33000.0 242.572205 9800.0 245.0784 1500000.0 246.082001 180000.0 247.084305 15000.0 251.075302 160000.0 251.576996 56000.0 252.078003 11000.0 253.0728 4300.0 260.079407 4000.0 262.58371 3600.0 263.087006 3300.0 286.105408 4200.0 353.114685 140000.0 353.616486 84000.0 354.117096 26000.0 354.618591 4800.0 355.111786 4200.0 END IONS BEGIN IONS PEPMASS=223.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_GNPS2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Diethyl phthalate from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489738 SCANS=50 121.027702 42000.0 122.031601 2000.0 149.022598 690000.0 150.026001 48000.0 151.027695 2400.0 167.033005 5700.0 177.054199 200000.0 178.057602 18000.0 END IONS BEGIN IONS PEPMASS=177.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_GNPS2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Diethyl phthalate from NIST14 [IIN-based on: CCMSLIB00003135032] [M+MeOH+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489739 SCANS=18 121.027802 16000.0 149.022705 180000.0 150.026199 11000.0 177.053696 2300.0 END IONS BEGIN IONS PEPMASS=415.212 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_GNPS2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489740 SCANS=769 83.048798 38000.0 85.027901 52000.0 91.053703 170000.0 107.085098 360000.0 111.043602 88000.0 117.069298 62000.0 119.085197 10000000.0 120.088501 830000.0 129.054199 200000.0 133.064606 180000.0 135.080093 1500000.0 136.083603 110000.0 147.064804 130000.0 281.138611 61000.0 415.211792 140000.0 END IONS BEGIN IONS PEPMASS=437.194 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_GNPS2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489741 SCANS=551 119.085297 7200.0 233.072906 2900.0 233.575806 890.0 300.111298 4300.0 300.613586 4000.0 437.193604 260000.0 438.196503 56000.0 439.199707 8700.0 END IONS BEGIN IONS PEPMASS=284.294 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=msv82295_with_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Octadecanamide from NIST14 [IIN-based on: CCMSLIB00003134882] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489742 SCANS=724 95.086998 2600.0 96.076797 160.0 96.0923 120.0 97.067596 170.0 97.102699 560.0 99.082603 350.0 100.076698 4700.0 101.086502 210.0 102.0308 130.0 102.092003 31000.0 102.140602 160.0 103.095596 1800.0 105.340897 100.0 106.412399 110.0 107.094704 120.0 108.107101 110.0 108.205704 130.0 109.102097 1900.0 110.101196 160.0 110.836197 100.0 111.080101 230.0 111.100304 100.0 111.120796 300.0 112.112099 100.0 113.092903 100.0 114.092796 4000.0 115.096001 370.0 116.107697 64000.0 116.162697 300.0 117.110901 4900.0 117.1614 100.0 118.1092 160.0 120.097 110.0 121.100098 430.0 123.1175 400.0 124.0326 150.0 125.098297 220.0 125.981598 110.0 126.463699 120.0 128.074997 140.0 128.107605 3200.0 128.153 100.0 128.424896 110.0 129.110596 210.0 130.083694 170.0 130.123093 37000.0 130.199097 190.0 131.126297 2600.0 132.134995 130.0 133.793396 120.0 135.118698 230.0 138.147995 100.0 142.123703 2500.0 142.394501 120.0 143.129196 350.0 144.139297 14000.0 145.102203 320.0 145.140503 1200.0 147.431305 120.0 149.133896 210.0 150.050201 110.0 150.179703 100.0 154.926804 110.0 155.549896 110.0 156.139999 1600.0 157.141296 100.0 158.1548 5900.0 159.157898 350.0 159.194595 110.0 160.915207 130.0 161.430893 110.0 168.334396 100.0 168.8965 100.0 168.949005 130.0 169.988998 300.0 170.154907 760.0 171.1362 110.0 171.157394 140.0 172.1707 3800.0 173.178101 290.0 175.755005 100.0 177.164993 180.0 184.122604 110.0 184.170807 810.0 184.204697 130.0 184.230194 120.0 186.186203 2900.0 187.190002 700.0 192.162003 110.0 192.348099 110.0 194.809402 100.0 195.216003 110.0 198.185593 710.0 199.198105 220.0 199.522705 140.0 199.854202 100.0 200.202606 1800.0 201.207504 400.0 203.802002 120.0 204.540894 110.0 204.8871 120.0 205.164993 110.0 209.160202 140.0 209.955795 110.0 212.201599 210.0 212.832306 100.0 213.166504 100.0 213.201004 110.0 213.631195 100.0 214.217896 1700.0 215.220001 130.0 216.370697 120.0 217.885406 100.0 219.209503 360.0 221.767303 110.0 224.056503 130.0 225.1035 100.0 226.216507 380.0 228.233597 1800.0 228.334106 110.0 228.359497 110.0 229.238205 310.0 236.357605 120.0 240.233093 430.0 240.2715 280.0 241.0383 100.0 242.250107 600.0 243.158005 130.0 243.961304 120.0 246.272705 110.0 254.245895 330.0 254.288803 120.0 256.263702 180.0 257.267487 300.0 258.950012 110.0 262.168396 120.0 263.047394 100.0 266.281586 410.0 267.289612 290.0 268.261597 160.0 272.570312 110.0 273.706696 100.0 275.11911 130.0 277.020813 100.0 281.5495 100.0 281.961395 160.0 282.209503 140.0 282.280487 2900.0 282.644287 130.0 282.665894 130.0 282.799713 210.0 282.848785 260.0 282.896088 300.0 282.952606 170.0 283.012085 190.0 283.09201 240.0 283.113708 250.0 283.156006 290.0 283.234009 300.0 283.284485 780.0 283.353394 190.0 283.381989 250.0 283.418304 190.0 283.475891 260.0 283.523987 340.0 283.570007 240.0 283.599915 310.0 283.649597 240.0 283.710114 330.0 283.747101 540.0 283.795593 360.0 283.848206 290.0 283.882996 150.0 283.933411 380.0 283.961609 530.0 284.027405 230.0 284.066986 400.0 284.1297 510.0 284.149414 570.0 284.2966 800000.0 284.412903 150.0 284.481598 150.0 284.526093 540.0 284.610504 15000.0 284.670197 2600.0 284.725311 200.0 284.822693 7300.0 284.843414 11000.0 284.891693 11000.0 284.964203 350.0 285.018188 150.0 285.111298 700.0 285.167786 1400.0 285.299194 450000.0 285.368103 340.0 285.414795 390.0 285.434814 330.0 285.486511 170.0 285.517212 130.0 285.541809 180.0 285.565796 150.0 285.602295 320.0 285.67749 910.0 285.730408 240.0 285.757904 160.0 285.804596 250.0 285.845886 190.0 285.884613 270.0 285.926208 260.0 285.976288 310.0 286.059296 210.0 286.095398 240.0 286.178589 250.0 286.215912 460.0 286.301697 39000.0 286.380402 180.0 286.399109 160.0 286.448212 190.0 286.53421 150.0 286.618408 120.0 286.675903 250.0 286.718811 170.0 286.760986 210.0 286.810486 170.0 286.900208 120.0 286.927185 270.0 286.956085 170.0 286.977112 200.0 287.029205 320.0 287.083099 390.0 287.177185 370.0 287.235199 270.0 287.300812 1500.0 287.351807 510.0 287.407715 250.0 287.459412 250.0 287.492889 300.0 287.57251 130.0 287.603394 110.0 287.636292 120.0 287.657196 190.0 287.775208 100.0 287.830597 190.0 287.914093 200.0 287.96579 120.0 288.038391 120.0 288.112488 110.0 288.144196 110.0 288.247406 110.0 288.285004 180.0 288.324707 180.0 288.385498 180.0 288.407593 190.0 289.395813 110.0 325.316895 200.0 428.853088 110.0 443.225891 110.0 1457.626465 110.0 1481.811523 130.0 1626.056885 130.0 1704.102661 100.0 1727.393677 100.0 1752.505859 100.0 1816.236206 110.0 1844.862549 130.0 1852.702393 120.0 1855.714355 100.0 1882.914185 110.0 1899.463013 110.0 1961.770386 110.0 1966.55127 100.0 1996.179565 110.0 END IONS BEGIN IONS PEPMASS=306.276 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=msv82295_with_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Octadecanamide from NIST14 [IIN-based on: CCMSLIB00003134882] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489743 SCANS=1265 111.079803 140.0 129.069 110.0 169.995407 180.0 212.203598 140.0 306.273804 180.0 307.275085 220.0 END IONS BEGIN IONS PEPMASS=567.581 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=msv82295_with_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Octadecanamide from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489744 SCANS=1221 97.103203 130.0 102.093102 400.0 103.640297 110.0 105.072899 170.0 105.090698 100.0 105.6427 100.0 108.0243 110.0 109.101601 170.0 109.794197 140.0 113.531799 100.0 114.274498 110.0 116.108101 1800.0 116.140999 110.0 117.112999 280.0 119.088402 160.0 125.045502 100.0 128.110596 110.0 130.122101 780.0 130.830307 100.0 131.119797 120.0 132.1008 110.0 134.565094 100.0 135.1147 290.0 135.725006 120.0 136.123093 120.0 136.870605 120.0 139.112305 150.0 141.716003 110.0 142.121506 190.0 142.306107 100.0 145.141098 160.0 149.340302 130.0 152.377899 120.0 155.0271 160.0 157.100296 100.0 158.225601 110.0 158.464096 100.0 160.186798 120.0 161.136398 140.0 163.228104 100.0 165.950607 100.0 168.991104 100.0 172.1707 120.0 172.336197 120.0 173.177704 110.0 175.147598 150.0 176.1521 140.0 177.126907 150.0 179.246201 120.0 186.188202 160.0 190.596695 100.0 191.1418 100.0 195.125397 100.0 198.190903 100.0 199.827499 130.0 200.601807 110.0 201.204102 180.0 209.934799 110.0 214.065094 110.0 214.227005 110.0 215.429993 130.0 221.126801 130.0 222.0952 140.0 222.366302 110.0 227.490295 100.0 230.932602 110.0 231.268707 110.0 238.302597 100.0 241.063507 190.0 241.938599 100.0 245.598999 110.0 247.238297 350.0 250.616699 110.0 259.753998 110.0 260.280396 100.0 264.076599 130.0 265.164795 120.0 265.255188 280.0 265.363403 100.0 267.5867 120.0 273.477509 110.0 275.872894 110.0 279.772308 120.0 281.009491 120.0 281.1474 110.0 281.978607 140.0 282.138214 110.0 282.186096 180.0 282.21051 160.0 282.277588 420.0 282.334106 100.0 282.533203 160.0 282.709106 210.0 282.76059 180.0 282.832794 110.0 282.896912 330.0 282.949005 150.0 283.0401 280.0 283.1026 290.0 283.142609 280.0 283.233185 120.0 283.287903 320.0 283.358002 470.0 283.398712 150.0 283.506714 210.0 283.549988 250.0 283.582703 230.0 283.610413 280.0 283.638794 320.0 283.696991 270.0 283.713013 290.0 283.761902 250.0 283.80249 410.0 283.85611 270.0 283.893707 340.0 283.928101 610.0 283.966888 350.0 284.009491 400.0 284.047607 460.0 284.120697 480.0 284.140503 380.0 284.189514 1100.0 284.295685 810000.0 284.425598 180.0 284.521912 440.0 284.54071 320.0 284.609711 15000.0 284.668304 1800.0 284.732086 260.0 284.754395 200.0 284.841797 11000.0 284.890594 11000.0 284.981995 230.0 285.015686 180.0 285.094513 360.0 285.159088 1200.0 285.297913 430000.0 285.352112 470.0 285.395203 470.0 285.4245 510.0 285.532715 160.0 285.610504 200.0 285.666412 540.0 285.756714 140.0 285.795197 160.0 285.826996 230.0 285.871704 230.0 285.918213 360.0 285.976715 240.0 286.031586 170.0 286.05191 170.0 286.09549 180.0 286.174103 150.0 286.204895 340.0 286.301514 37000.0 286.383789 100.0 286.474915 190.0 286.515503 180.0 286.565094 130.0 286.630188 130.0 286.656097 210.0 286.681702 140.0 286.7099 160.0 286.74411 140.0 286.786713 180.0 286.831512 150.0 286.868805 110.0 286.907104 210.0 286.965607 190.0 287.016693 100.0 287.064514 330.0 287.103302 250.0 287.164398 250.0 287.188812 290.0 287.234589 530.0 287.265594 390.0 287.306396 2100.0 287.386597 480.0 287.461304 370.0 287.486908 400.0 287.534607 180.0 287.577606 130.0 287.649292 100.0 287.801086 120.0 287.983612 110.0 288.141388 100.0 288.185303 110.0 288.240112 110.0 288.264587 190.0 288.348114 140.0 288.394287 130.0 288.4245 130.0 288.456787 180.0 290.468506 110.0 291.948914 110.0 309.281891 170.0 325.317993 130.0 377.192413 100.0 505.355011 120.0 506.385712 100.0 521.122375 110.0 521.309875 100.0 529.483398 120.0 547.487122 100.0 565.292603 120.0 565.403198 130.0 566.302002 120.0 566.384521 140.0 566.605286 130.0 567.302917 160.0 567.352295 130.0 567.383179 180.0 567.440613 130.0 568.369385 120.0 569.296814 130.0 569.398987 2000.0 569.564514 120.0 570.402771 300.0 570.449219 110.0 END IONS BEGIN IONS PEPMASS=581.384 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=msv82295_with_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Putative Peptaibol Trichodermide D analogue [IIN-based on: CCMSLIB00004679270] [M+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(C(CO)NC(C1CCCN1C(C(C)(C)NC(C(CC(C)C)NC(C(C(C)CC)NC(C2CCCN2C(C(C)(C)NC(C(NC(C(C(C)CC)NC(C(CCC(N)=O)NC(C(C)(C)NC(C)=O)=O)=O)=O)C(C)C)=O)=O)=O)=O)=O)=O)=O)C INCHI=InChI=1S/C57H100N12O13/c1-18-33(9)43(49(77)59-37(28-30(3)4)46(74)66-56(14,15)53(81)68-26-20-22-39(68)47(75)60-38(29-70)31(5)6)64-48(76)40-23-21-27-69(40)54(82)57(16,17)67-51(79)42(32(7)8)62-50(78)44(34(10)19-2)63-45(73)36(24-25-41(58)72)61-52(80)55(12,13)65-35(11)71/h30-34,36-40,42-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,77)(H,60,75)(H,61,80)(H,62,78)(H,63,73)(H,64,76)(H,65,71)(H,66,74)(H,67,79) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489745 SCANS=10179 101.072098 800.0 102.0756 140.0 104.101997 590.0 105.115303 130.0 109.233704 100.0 110.723503 110.0 113.142601 120.0 114.089996 900.0 115.041801 130.0 126.061401 110.0 128.0672 130.0 142.088593 2700.0 143.092407 300.0 167.1147 120.0 169.136597 1000.0 182.132996 120.0 183.107193 210.0 183.151505 2100.0 184.129898 250.0 184.150803 160.0 194.139206 100.0 196.110001 100.0 197.128998 2600.0 198.111496 230.0 198.135498 250.0 199.139603 430.0 200.1436 390.0 201.162003 9700.0 202.158401 1300.0 211.145996 3800.0 212.116501 120.0 212.151703 590.0 212.230804 120.0 213.173203 340.0 214.141403 310.0 214.161606 280.0 215.172302 250.0 225.144699 110.0 227.1427 110.0 227.185593 110.0 228.140793 410.0 229.1539 180.0 229.185394 100.0 242.023499 100.0 242.152893 860.0 243.150208 240.0 245.254196 120.0 246.091797 140.0 256.141693 240.0 265.183502 110.0 265.212585 230.0 268.142609 100.0 270.050201 150.0 270.14801 13000.0 271.141693 1700.0 272.153595 380.0 282.194794 180.0 282.218811 170.0 284.189514 310.0 296.173492 120.0 296.203613 300.0 298.22171 140.0 299.218689 140.0 309.186188 260.0 309.256287 140.0 310.093689 120.0 310.214508 6200.0 311.22049 1300.0 311.691711 140.0 312.217712 150.0 323.198792 160.0 323.235901 240.0 324.236389 6700.0 324.3013 160.0 325.229492 980.0 326.217194 150.0 326.246094 220.0 327.213989 520.0 328.218506 190.0 332.716095 150.0 337.23291 110.0 341.223114 940.0 342.169403 140.0 342.227112 200.0 352.185089 120.0 355.1828 120.0 355.214294 300.0 355.247406 200.0 356.214508 160.0 364.195312 130.0 366.181702 150.0 366.245209 100.0 367.263794 280.0 368.285614 150.0 369.218994 5600.0 369.340515 120.0 370.222412 1100.0 371.209503 340.0 371.242096 150.0 381.2901 400.0 383.233704 4900.0 383.344391 150.0 384.171204 180.0 384.232208 1500.0 385.243988 130.0 394.233398 150.0 395.271912 3500.0 396.270691 900.0 396.311401 240.0 397.283691 340.0 407.264313 220.0 408.259613 110.0 409.200897 170.0 409.280212 3800.0 410.291687 940.0 411.294006 210.0 412.268585 310.0 412.319397 120.0 413.258514 190.0 421.279785 140.0 423.265106 120.0 423.302185 190.0 426.266205 480.0 428.296814 100.0 440.305786 340.0 451.209198 150.0 454.265198 220.0 454.302887 140.0 464.257599 170.0 468.212311 300.0 468.285614 3600.0 469.298096 770.0 470.27829 250.0 481.259491 140.0 482.305115 2900.0 483.299988 940.0 484.316986 200.0 494.297302 110.0 494.339294 160.0 506.364807 160.0 508.360199 180.0 510.359314 110.0 523.335205 110.0 535.359375 110.0 553.272095 130.0 553.327026 830.0 553.351624 1000.0 554.266479 110.0 554.308228 210.0 554.34137 390.0 554.398071 110.0 555.355713 130.0 567.346619 700.0 567.437317 140.0 568.361084 240.0 568.455322 110.0 569.369202 100.0 569.445129 100.0 578.406616 110.0 581.34613 120.0 582.329712 140.0 584.268677 110.0 595.422424 250.0 596.400391 210.0 607.392578 170.0 609.438599 230.0 610.397705 100.0 610.449219 240.0 622.362488 120.0 622.391418 150.0 634.394287 100.0 END IONS BEGIN IONS PEPMASS=1183.75 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=msv82295_with_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Putative Peptaibol Trichodermide D analogue [IIN-based on: CCMSLIB00004679270] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(C(CO)NC(C1CCCN1C(C(C)(C)NC(C(CC(C)C)NC(C(C(C)CC)NC(C2CCCN2C(C(C)(C)NC(C(NC(C(C(C)CC)NC(C(CCC(N)=O)NC(C(C)(C)NC(C)=O)=O)=O)=O)C(C)C)=O)=O)=O)=O)=O)=O)=O)C INCHI=InChI=1S/C57H100N12O13/c1-18-33(9)43(49(77)59-37(28-30(3)4)46(74)66-56(14,15)53(81)68-26-20-22-39(68)47(75)60-38(29-70)31(5)6)64-48(76)40-23-21-27-69(40)54(82)57(16,17)67-51(79)42(32(7)8)62-50(78)44(34(10)19-2)63-45(73)36(24-25-41(58)72)61-52(80)55(12,13)65-35(11)71/h30-34,36-40,42-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,77)(H,60,75)(H,61,80)(H,62,78)(H,63,73)(H,64,76)(H,65,71)(H,66,74)(H,67,79) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489746 SCANS=8220 270.134308 110.0 324.281494 110.0 369.200287 140.0 409.341187 100.0 455.222504 140.0 457.244904 130.0 468.26651 120.0 468.308685 160.0 482.268311 140.0 483.282806 110.0 553.244324 110.0 553.294312 380.0 553.335205 470.0 553.407898 100.0 553.482483 150.0 554.318176 400.0 555.369324 100.0 555.424072 160.0 567.321289 110.0 567.471802 120.0 600.322693 1200.0 600.393799 320.0 600.447876 230.0 600.500671 270.0 600.795715 570.0 600.83783 930.0 600.901672 420.0 600.955872 390.0 600.998474 260.0 601.044495 160.0 601.374573 360.0 601.540588 150.0 601.852478 160.0 602.415771 110.0 620.274902 110.0 950.213623 100.0 962.492126 130.0 962.567627 110.0 1166.595459 120.0 1167.66748 140.0 1175.37793 110.0 1180.590942 150.0 1180.679565 140.0 1180.705811 180.0 1180.863403 170.0 1181.120239 800.0 1181.227173 470.0 1181.296875 280.0 1181.476807 370.0 1181.578247 460.0 1181.637207 460.0 1181.723755 370.0 1181.843384 310.0 1181.903809 140.0 1181.99707 160.0 1182.061523 190.0 1182.104248 300.0 1182.234009 210.0 1182.358643 110.0 1182.432617 140.0 1182.496216 210.0 1182.542725 130.0 1182.625854 360.0 1182.687378 200.0 1182.755981 120.0 1182.819824 120.0 1182.94397 170.0 1183.097778 180.0 1183.242065 190.0 1183.275879 160.0 1183.682983 17000.0 1184.115845 8500.0 1184.326538 230.0 1184.646973 12000.0 1184.726318 12000.0 1184.921021 3000.0 1185.120972 5500.0 1185.320801 270.0 1185.65625 3900.0 1185.708496 4200.0 1185.950806 1200.0 1186.047607 950.0 1186.136597 2100.0 1186.269653 120.0 1186.326294 140.0 1186.456543 120.0 1186.631226 1100.0 1186.718262 1400.0 1186.770752 1300.0 1186.857422 500.0 1187.0271 370.0 1187.125 550.0 1187.213989 130.0 1187.68042 220.0 1187.763428 180.0 1187.817383 200.0 1187.932861 100.0 1187.980103 120.0 1188.656372 210.0 1188.765503 120.0 1190.038818 110.0 END IONS BEGIN IONS PEPMASS=1161.77 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=msv82295_with_IIN_GNPS.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Putative Peptaibol Trichodermide D analogue [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(C(CO)NC(C1CCCN1C(C(C)(C)NC(C(CC(C)C)NC(C(C(C)CC)NC(C2CCCN2C(C(C)(C)NC(C(NC(C(C(C)CC)NC(C(CCC(N)=O)NC(C(C)(C)NC(C)=O)=O)=O)=O)C(C)C)=O)=O)=O)=O)=O)=O)=O)C INCHI=InChI=1S/C57H100N12O13/c1-18-33(9)43(49(77)59-37(28-30(3)4)46(74)66-56(14,15)53(81)68-26-20-22-39(68)47(75)60-38(29-70)31(5)6)64-48(76)40-23-21-27-69(40)54(82)57(16,17)67-51(79)42(32(7)8)62-50(78)44(34(10)19-2)63-45(73)36(24-25-41(58)72)61-52(80)55(12,13)65-35(11)71/h30-34,36-40,42-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,77)(H,60,75)(H,61,80)(H,62,78)(H,63,73)(H,64,76)(H,65,71)(H,66,74)(H,67,79) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489747 SCANS=7913 100.070503 240.0 101.067398 1800.0 102.066498 150.0 107.536003 100.0 114.107697 100.0 117.889397 100.0 124.759598 110.0 128.068298 2000.0 129.070404 150.0 145.087601 160.0 166.733398 100.0 166.862396 100.0 178.818405 110.0 183.101898 150.0 183.150406 400.0 197.092697 170.0 197.131897 210.0 200.138397 130.0 201.158493 910.0 202.152298 140.0 205.111801 100.0 205.373901 100.0 207.574799 100.0 211.143097 1500.0 212.144394 180.0 213.1436 310.0 214.1492 400.0 228.127808 1200.0 241.782394 110.0 242.153397 340.0 242.191101 200.0 242.400497 110.0 255.1707 110.0 255.220795 140.0 256.122498 38000.0 256.228699 140.0 256.248413 130.0 256.701813 110.0 257.055115 200.0 257.120911 4300.0 258.129211 650.0 258.181091 160.0 258.965515 130.0 259.00589 120.0 259.098602 170.0 259.155304 140.0 262.455597 130.0 270.054291 110.0 270.10791 220.0 270.135986 250.0 270.182587 180.0 271.101898 610.0 271.1185 640.0 271.147491 510.0 272.111786 120.0 276.841888 100.0 279.246399 120.0 284.204895 110.0 296.231293 140.0 296.279297 120.0 297.218109 110.0 298.152405 410.0 298.204315 2500.0 299.208801 360.0 299.254089 150.0 299.84021 100.0 310.172607 220.0 310.213593 550.0 312.276306 110.0 314.290802 110.0 315.40799 100.0 319.532806 110.0 323.061188 100.0 323.197693 200.0 323.270905 180.0 324.223389 7600.0 324.26709 1600.0 325.127014 110.0 325.227386 1800.0 325.274414 620.0 326.193512 100.0 326.230499 190.0 327.180786 270.0 334.118896 140.0 341.205688 4000.0 341.273895 690.0 342.209015 840.0 342.241913 330.0 342.313293 210.0 343.223785 170.0 349.064911 100.0 351.195496 160.0 352.190399 400.0 355.191406 1500.0 355.280212 100.0 356.195587 340.0 356.311798 100.0 358.247589 110.0 365.096985 140.0 367.303802 110.0 368.307587 170.0 368.4599 120.0 368.938904 130.0 369.20401 68000.0 369.363586 210.0 369.557007 110.0 369.587494 100.0 369.982208 120.0 370.205688 13000.0 370.383392 100.0 370.457306 180.0 370.481812 160.0 370.641113 100.0 371.117401 140.0 371.208099 2300.0 371.280212 310.0 372.170197 150.0 372.204895 240.0 372.668701 110.0 372.738403 110.0 373.202087 100.0 373.536591 120.0 373.747009 170.0 379.465393 100.0 381.275696 1700.0 382.281708 670.0 382.343109 110.0 382.369507 130.0 383.234589 140.0 383.280701 170.0 383.961914 100.0 384.069702 110.0 384.141815 160.0 384.196411 780.0 384.28299 180.0 385.204803 180.0 385.246094 110.0 391.268311 160.0 394.412415 110.0 395.263397 1500.0 395.324097 200.0 396.273285 380.0 398.264404 100.0 398.291687 140.0 401.89859 110.0 408.191711 130.0 408.234589 280.0 408.322998 120.0 408.622589 120.0 409.145813 150.0 409.274994 32000.0 409.716797 140.0 409.882507 110.0 410.277588 7600.0 410.471802 110.0 410.581909 100.0 410.828186 110.0 411.279388 1200.0 411.348206 270.0 412.226013 180.0 412.757294 110.0 423.609314 100.0 425.10849 110.0 426.264099 3300.0 426.405701 100.0 427.231903 650.0 427.268097 1000.0 427.363495 120.0 428.219604 110.0 428.26059 170.0 428.281708 170.0 428.328796 120.0 431.7742 110.0 440.272003 1600.0 440.354614 240.0 441.229614 180.0 441.281494 350.0 441.347107 120.0 441.43689 100.0 442.263 140.0 451.2565 700.0 451.7164 140.0 451.810303 100.0 452.225311 120.0 454.250885 3500.0 454.390198 220.0 454.786011 120.0 455.251801 950.0 455.2901 510.0 455.340912 270.0 456.270691 260.0 462.877594 110.0 466.468689 110.0 467.079987 140.0 467.26239 240.0 467.340515 140.0 467.38089 120.0 467.491486 200.0 467.595093 110.0 467.634888 120.0 467.693512 100.0 467.742188 170.0 467.817108 120.0 467.850311 120.0 467.951294 240.0 468.059906 320.0 468.273712 170000.0 468.526306 290.0 468.643097 310.0 468.707703 320.0 468.736206 230.0 468.763794 280.0 468.818909 280.0 468.851715 130.0 468.958099 220.0 468.982391 250.0 469.037201 270.0 469.087311 230.0 469.276886 46000.0 469.631897 100.0 469.733795 130.0 469.846405 120.0 469.891998 110.0 470.125397 120.0 470.277191 7300.0 470.353302 1400.0 470.453003 170.0 470.588196 150.0 470.642303 100.0 471.254395 630.0 471.293488 540.0 471.343414 220.0 471.500793 130.0 471.705811 110.0 471.764587 140.0 471.840912 120.0 472.014313 130.0 472.081696 130.0 472.156311 130.0 472.239288 190.0 472.27771 150.0 472.307007 130.0 475.221191 120.0 475.306488 110.0 477.727509 100.0 482.290588 410.0 483.050201 150.0 483.217407 670.0 483.281311 1800.0 483.413208 180.0 484.191711 140.0 484.259888 410.0 484.287598 500.0 484.337799 190.0 485.228088 130.0 489.36969 120.0 494.270386 360.0 494.32019 690.0 495.316315 260.0 495.656311 130.0 496.270508 100.0 500.381592 100.0 508.328491 180.0 508.364014 310.0 508.450287 100.0 509.308105 140.0 509.352997 210.0 510.644714 110.0 519.737671 110.0 520.187927 100.0 521.695374 110.0 522.204712 100.0 522.302673 110.0 525.291809 140.0 525.339905 200.0 526.318115 150.0 535.224426 190.0 535.319397 660.0 535.387817 170.0 536.301697 540.0 536.400574 140.0 537.266724 130.0 537.322571 120.0 539.310303 11000.0 539.42218 630.0 539.459412 440.0 539.893372 120.0 540.318176 3500.0 540.441284 100.0 541.258728 280.0 541.32373 590.0 542.331787 170.0 544.325012 120.0 548.355225 100.0 549.744507 190.0 549.930908 150.0 549.974182 160.0 550.237488 110.0 550.30072 130.0 550.347412 120.0 550.64093 150.0 550.682922 130.0 550.749023 150.0 550.801514 120.0 550.871216 100.0 550.95697 130.0 551.179016 120.0 551.224792 180.0 551.372192 160.0 551.411621 170.0 551.499695 130.0 551.674072 170.0 551.703003 150.0 551.736023 150.0 551.782471 160.0 551.80957 150.0 551.961121 110.0 552.035828 320.0 552.128418 140.0 552.153076 150.0 552.207214 190.0 552.31958 120.0 552.415771 280.0 552.473511 230.0 552.52478 130.0 552.574524 190.0 552.618408 160.0 552.657288 220.0 552.731628 360.0 552.769287 230.0 552.822998 200.0 552.881592 210.0 552.941284 430.0 552.997803 400.0 553.071899 530.0 553.329773 400000.0 553.55957 170.0 553.615479 320.0 553.665283 280.0 553.764404 1800.0 553.839905 430.0 553.91272 400.0 553.98468 220.0 554.074829 1200.0 554.089111 1200.0 554.096619 1100.0 554.161011 1700.0 554.330811 160000.0 554.563782 230.0 554.603577 300.0 554.640808 430.0 554.701782 140.0 554.786377 210.0 554.831177 290.0 554.883484 150.0 554.952515 300.0 554.997009 180.0 555.025513 230.0 555.063721 190.0 555.126099 140.0 555.182373 600.0 555.333618 29000.0 555.497986 320.0 555.579102 170.0 555.707275 130.0 555.77063 110.0 555.897095 150.0 555.983398 150.0 556.016113 250.0 556.092407 150.0 556.334595 3500.0 556.4729 180.0 556.753906 120.0 556.843079 160.0 556.95752 110.0 557.041809 160.0 557.072083 120.0 557.138489 150.0 557.22467 200.0 557.252319 220.0 557.309326 310.0 557.355225 460.0 557.402527 240.0 557.439819 350.0 557.50061 240.0 557.550415 220.0 557.585388 170.0 557.682373 210.0 557.730103 170.0 557.779724 140.0 557.892273 150.0 557.957214 140.0 557.987427 110.0 558.095093 160.0 558.17572 120.0 558.311584 120.0 558.35022 120.0 558.413818 140.0 558.546326 180.0 558.656799 100.0 558.694885 130.0 558.746826 110.0 558.845093 150.0 559.010315 120.0 560.521973 120.0 567.346802 1200.0 568.330627 5800.0 568.475098 170.0 569.328613 1800.0 570.271118 180.0 570.327576 230.0 593.398376 890.0 593.494385 150.0 594.381897 400.0 595.294128 100.0 600.399414 140.0 609.412109 120.0 609.440125 170.0 610.413879 140.0 621.39978 130.0 636.370422 130.0 649.370972 110.0 650.250122 270.0 650.383606 2900.0 650.468994 300.0 651.383484 1000.0 651.474976 220.0 652.385071 350.0 653.384583 110.0 664.355896 110.0 749.460876 210.0 750.472412 120.0 753.915771 170.0 763.328674 270.0 763.464294 4000.0 763.584473 390.0 764.466125 2000.0 764.57428 190.0 765.461182 720.0 834.525024 170.0 862.518616 260.0 862.550476 270.0 863.486389 290.0 876.389771 550.0 876.549072 8500.0 876.733215 180.0 876.879517 110.0 877.554688 5400.0 878.417175 260.0 878.549927 1800.0 879.42041 100.0 879.542175 360.0 879.623108 120.0 947.403381 370.0 947.57782 2500.0 948.416626 230.0 948.470825 200.0 948.601074 1600.0 949.503723 160.0 949.58551 410.0 949.616089 420.0 950.565491 120.0 950.644104 140.0 959.577515 110.0 960.560486 180.0 961.090027 160.0 961.424988 9200.0 961.605286 57000.0 961.968994 110.0 962.005371 120.0 962.110596 230.0 962.193176 170.0 962.422119 5800.0 962.608887 37000.0 962.814514 130.0 962.865173 120.0 963.048218 150.0 963.118408 150.0 963.442383 1800.0 963.615112 12000.0 963.824585 110.0 963.85968 100.0 963.967773 130.0 964.222229 120.0 964.455688 270.0 964.618774 2500.0 965.405884 110.0 965.533203 280.0 965.578003 240.0 965.637329 390.0 966.6651 130.0 967.119385 100.0 1021.892029 100.0 1059.672485 130.0 1143.761963 150.0 1144.756836 140.0 1161.738037 180.0 1163.807983 120.0 END IONS BEGIN IONS PEPMASS=391.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 12-Ketodeoxycholic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489748 SCANS=42 47.257 96.0 51.4305 92.0 57.5453 94.0 59.568901 130.0 61.4645 100.0 65.039001 110.0 67.053497 1500.0 68.057404 120.0 69.069199 610.0 71.049301 150.0 77.038101 510.0 79.053497 2800.0 80.056999 240.0 81.069298 7800.0 82.073303 680.0 83.049004 1200.0 83.085403 3000.0 84.089798 250.0 85.064499 1700.0 85.383698 91.0 85.802002 110.0 86.068703 180.0 91.054001 5200.0 92.057999 500.0 93.069504 11000.0 94.072998 900.0 95.046097 380.0 95.085098 16000.0 96.089104 1100.0 97.041298 100.0 97.065002 810.0 97.100304 1500.0 99.043999 2300.0 99.081299 210.0 100.047501 140.0 101.0597 2700.0 101.135201 110.0 102.062103 130.0 103.053398 140.0 105.069504 20000.0 106.073196 1800.0 107.085297 26000.0 108.0886 2400.0 109.064499 1000.0 109.1008 20000.0 110.065697 110.0 110.105698 1500.0 111.080101 2400.0 111.115196 310.0 112.0839 210.0 113.059196 1600.0 113.096397 110.0 115.0541 490.0 115.0746 260.0 116.060501 150.0 117.069901 3800.0 118.075203 250.0 119.085297 22000.0 120.088799 2100.0 121.063904 1100.0 121.100998 20000.0 122.069504 220.0 122.104202 2600.0 123.046303 93.0 123.080498 3600.0 123.116203 4400.0 124.084198 340.0 124.119904 570.0 125.060303 340.0 125.095802 3600.0 125.133301 190.0 126.099899 480.0 127.075302 800.0 128.062805 600.0 129.069794 2300.0 130.076904 1400.0 131.046799 140.0 131.085297 16000.0 132.066696 98.0 132.089096 2400.0 133.067703 640.0 133.100998 29000.0 134.104294 3000.0 135.035004 110.0 135.0802 3600.0 135.116592 16000.0 136.082901 470.0 136.120499 2400.0 137.059799 330.0 137.095901 2600.0 137.131699 720.0 138.098297 190.0 138.134094 170.0 139.075104 1500.0 139.111603 680.0 140.0802 93.0 140.115402 130.0 140.476105 93.0 141.070496 530.0 141.089996 830.0 142.076904 610.0 143.085495 11000.0 144.091293 1900.0 144.984695 140.0 145.022095 110.0 145.101105 150000.0 145.530899 96.0 145.843002 100.0 146.104599 20000.0 146.159698 100.0 147.080902 1900.0 147.116806 40000.0 147.372604 110.0 148.080704 210.0 148.120102 5200.0 149.059494 160.0 149.095901 3300.0 149.132507 57000.0 150.100204 290.0 150.135696 6800.0 151.0755 690.0 151.111496 3400.0 151.145096 590.0 152.115494 280.0 153.0905 3100.0 153.125504 110.0 154.093307 400.0 155.086395 2600.0 156.091904 580.0 157.101196 15000.0 158.074097 130.0 158.106201 2200.0 159.051498 93.0 159.080597 990.0 159.117096 39000.0 160.087997 270.0 160.120697 5700.0 161.097397 1900.0 161.132294 30000.0 162.099503 220.0 162.135895 3500.0 163.074799 490.0 163.112503 2400.0 163.147903 12000.0 164.114197 440.0 164.151199 1800.0 165.091705 1200.0 165.126602 950.0 165.153595 120.0 166.088699 110.0 166.128098 140.0 167.106003 2400.0 168.091507 350.0 168.1073 270.0 169.1017 4800.0 170.106003 1300.0 171.081604 400.0 171.116699 14000.0 172.083496 110.0 172.122101 2600.0 173.096603 1500.0 173.132797 19000.0 173.562302 90.0 174.101196 320.0 174.136597 2700.0 175.076508 510.0 175.111694 4500.0 175.148193 9900.0 176.083496 150.0 176.115997 450.0 176.150894 1300.0 177.090698 1700.0 177.128098 2400.0 177.163498 3100.0 177.372696 93.0 178.092606 140.0 178.132599 270.0 178.164993 470.0 179.106705 1600.0 179.141998 280.0 180.110199 230.0 181.102295 1700.0 181.121506 1800.0 182.107407 530.0 183.117203 6200.0 184.123093 1900.0 185.096405 1700.0 185.132706 20000.0 186.136597 3600.0 187.112396 2200.0 187.147995 18000.0 188.117996 440.0 188.151398 3000.0 189.091797 630.0 189.128494 2000.0 189.163605 6600.0 190.097107 120.0 190.131302 600.0 190.167297 880.0 191.106705 4000.0 191.1436 1600.0 191.177704 490.0 192.109802 280.0 192.147003 210.0 192.184906 92.0 193.122406 5600.0 193.157501 280.0 194.124603 890.0 194.162003 90.0 195.117096 1900.0 195.136002 1200.0 196.125198 840.0 197.099396 190.0 197.132996 7200.0 198.105804 95.0 198.137497 2100.0 199.117004 1800.0 199.1483 62000.0 200.091705 94.0 200.152405 12000.0 201.130905 2000.0 201.164093 48000.0 201.543106 110.0 202.134598 510.0 202.167496 8100.0 203.106293 930.0 203.142899 2200.0 203.179199 4600.0 204.111099 130.0 204.146103 300.0 204.182404 890.0 205.121902 3600.0 205.1595 1200.0 205.193207 170.0 206.124802 340.0 207.137695 2500.0 208.141098 390.0 209.133102 10000.0 210.135803 2200.0 211.148407 9500.0 212.152496 1800.0 213.163895 47000.0 214.029404 97.0 214.167694 8900.0 215.039307 97.0 215.145493 3300.0 215.179703 53000.0 216.183105 8400.0 217.122894 670.0 217.159103 1500.0 217.193604 1600.0 218.162994 370.0 218.194702 170.0 219.137405 3000.0 219.1745 560.0 220.141296 530.0 221.153397 2200.0 222.147903 380.0 223.148605 4900.0 224.152802 1100.0 225.164093 11000.0 226.136307 110.0 226.168106 2500.0 226.7276 90.0 227.066803 90.0 227.143402 19000.0 227.179703 30000.0 227.827103 98.0 228.146698 3500.0 228.183105 5600.0 229.158905 8800.0 229.194397 3800.0 230.161697 1700.0 230.201706 580.0 231.106003 93.0 231.137802 1900.0 231.175003 2700.0 231.210495 390.0 232.143402 250.0 232.178894 460.0 233.153595 3500.0 233.188904 810.0 234.1577 420.0 235.168198 1900.0 236.171707 290.0 237.164001 5500.0 238.168106 1200.0 239.179993 6600.0 240.151001 110.0 240.185593 2700.0 241.1595 5200.0 241.195404 11000.0 242.162094 810.0 242.198395 2100.0 243.139603 1100.0 243.173996 4600.0 243.209503 2500.0 244.146103 200.0 244.178101 890.0 244.214203 600.0 245.154099 21000.0 245.190399 830.0 246.156799 3600.0 246.191803 220.0 247.169296 9200.0 248.172394 1600.0 249.1651 1700.0 250.171707 410.0 251.180298 2100.0 252.188202 670.0 253.158707 670.0 253.195404 6500.0 254.203003 5400.0 255.174896 9800.0 255.210205 5900.0 256.178192 2100.0 256.212402 920.0 257.150696 320.0 257.189911 910.0 257.224396 370.0 258.166809 97.0 258.199097 100.0 259.169495 11000.0 259.205292 520.0 260.172913 2200.0 261.185913 9800.0 262.188507 1400.0 263.178589 3200.0 264.184601 880.0 265.195099 1800.0 266.199097 390.0 267.174408 990.0 267.210785 3600.0 268.188599 320.0 268.213989 880.0 269.190704 1700.0 269.229492 460.0 270.192596 400.0 271.170197 710.0 271.20459 610.0 272.171387 210.0 272.208496 250.0 273.185211 6200.0 273.221985 440.0 274.18811 1100.0 275.19809 990.0 276.206696 290.0 277.19519 2500.0 278.199005 680.0 279.210693 4600.0 280.217102 1400.0 281.190613 3200.0 281.225586 2900.0 282.195709 960.0 282.23111 660.0 283.206207 1000.0 283.240601 780.0 284.209015 400.0 285.186188 1200.0 286.190704 580.0 287.19989 1300.0 288.203613 220.0 289.213501 370.0 290.204712 290.0 291.210907 860.0 292.214813 220.0 293.226898 7700.0 294.232605 3400.0 295.20639 4300.0 295.241913 4500.0 296.20871 1200.0 296.246094 920.0 297.222107 5300.0 298.222809 710.0 299.200989 2700.0 300.205109 700.0 301.216705 2200.0 302.218903 470.0 304.217896 230.0 305.220093 110.0 307.242493 950.0 308.247498 310.0 308.733887 100.0 308.788208 140.0 308.886993 170.0 309.01181 91.0 309.078308 190.0 309.258087 230000.0 309.341309 120.0 309.395111 98.0 309.645691 110.0 309.788391 95.0 309.912689 96.0 309.988007 93.0 310.118591 120.0 310.150513 130.0 310.261597 53000.0 310.317688 150.0 311.264587 6500.0 312.23941 130.0 312.273193 320.0 312.572815 96.0 313.2164 2800.0 314.22171 800.0 314.254913 120.0 315.232086 1000.0 316.234009 180.0 317.235901 210.0 319.156494 95.0 319.243011 22000.0 320.246185 5700.0 321.248505 720.0 322.223907 180.0 325.249908 120.0 327.268799 11000.0 328.271698 3100.0 329.248108 260.0 329.275787 280.0 337.15509 130.0 337.253296 50000.0 337.317505 100.0 338.256592 12000.0 339.258392 2200.0 340.259705 120.0 345.281586 1100.0 346.285004 380.0 355.263702 110000.0 355.352692 95.0 355.57309 96.0 356.266907 26000.0 357.270203 3600.0 358.274597 260.0 373.2742 13000.0 374.277405 2900.0 375.279388 450.0 END IONS BEGIN IONS PEPMASS=413.267 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 12-Ketodeoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003135123] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489749 SCANS=644 81.069603 120.0 83.084198 97.0 91.054497 160.0 93.069901 150.0 95.085197 190.0 105.069099 170.0 107.087898 430.0 109.100098 350.0 117.069504 110.0 119.085999 370.0 121.102402 550.0 123.119202 120.0 125.0961 100.0 131.085999 320.0 133.102402 460.0 134.104706 100.0 135.116806 140.0 136.121796 110.0 143.087601 160.0 145.101593 790.0 146.101898 190.0 147.116302 520.0 148.117493 300.0 149.132797 680.0 150.135193 190.0 157.102798 180.0 159.117203 680.0 160.119904 190.0 161.132202 600.0 162.139099 110.0 162.953293 90.0 163.110703 110.0 163.149307 340.0 167.106003 140.0 168.109604 94.0 171.117096 170.0 173.096497 120.0 173.131607 300.0 177.128006 97.0 181.123001 130.0 183.117706 180.0 185.132095 340.0 186.137802 140.0 187.1492 200.0 188.152603 130.0 189.160599 230.0 193.125702 160.0 194.125305 91.0 199.149002 660.0 200.151199 95.0 201.132599 130.0 201.161407 390.0 202.165802 100.0 203.146194 150.0 203.175995 130.0 210.136597 130.0 211.149399 160.0 213.164001 340.0 214.169296 160.0 215.147598 150.0 215.180206 1200.0 216.184494 460.0 217.154999 160.0 225.164993 150.0 227.141495 390.0 227.178497 240.0 228.1819 170.0 229.161194 90.0 235.162094 120.0 236.171707 96.0 239.179794 160.0 242.196396 120.0 243.137695 110.0 243.176605 120.0 245.1539 350.0 246.158295 160.0 247.168304 200.0 255.181396 170.0 255.208603 150.0 259.168304 110.0 261.186707 110.0 263.184113 110.0 273.186401 190.0 301.218506 110.0 303.125305 96.0 309.257294 1500.0 310.259399 560.0 311.264496 470.0 313.213409 96.0 315.234711 100.0 316.233704 110.0 319.128204 100.0 319.168701 120.0 319.242798 380.0 320.2453 98.0 329.145599 97.0 337.184692 110.0 337.255188 620.0 338.255096 290.0 339.26059 190.0 355.198395 100.0 355.263611 3600.0 356.2677 1500.0 357.270111 340.0 358.27829 98.0 371.196014 140.0 373.274689 160.0 375.220612 110.0 375.278198 200.0 391.206299 96.0 392.247894 1300.0 392.749207 4000.0 393.210388 570.0 393.248688 1000.0 393.74881 320.0 394.235596 250.0 394.745697 230.0 401.251312 730.0 401.753601 2800.0 402.257294 800.0 402.755615 110.0 403.247894 160.0 409.206512 96.0 410.758301 200.0 411.221802 5700.0 412.224396 2600.0 412.299805 140.0 413.26651 120000.0 413.616699 110.0 414.141815 130.0 414.270294 31000.0 415.221497 450.0 415.27301 5500.0 416.216705 210.0 416.274902 350.0 417.237915 120.0 429.231415 6300.0 430.235291 2500.0 431.237091 650.0 431.276489 3100.0 432.234802 120.0 432.281311 1100.0 433.236908 140.0 433.28479 260.0 447.243286 8900.0 448.246887 3900.0 449.251312 700.0 450.239502 110.0 451.234192 220.0 454.285797 220.0 465.250702 570.0 466.253296 180.0 677.410278 91.0 701.411621 95.0 END IONS BEGIN IONS PEPMASS=373.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 12-Ketodeoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003135123] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489750 SCANS=35 67.052902 220.0 69.069199 160.0 79.054001 330.0 80.056503 100.0 81.07 1600.0 82.072098 160.0 83.049202 290.0 83.084503 630.0 85.063301 240.0 91.053802 990.0 92.058098 110.0 93.069397 2800.0 94.0718 250.0 95.047699 120.0 95.084801 2900.0 97.099602 190.0 99.043602 200.0 99.080803 140.0 101.059502 470.0 105.069504 3100.0 106.0718 210.0 107.085197 5100.0 108.0896 350.0 109.064796 180.0 109.1008 4300.0 110.103401 250.0 111.079399 520.0 115.053902 220.0 117.069603 1000.0 118.070801 170.0 119.085098 4700.0 120.090202 540.0 121.063904 340.0 121.100601 3800.0 122.103203 150.0 123.079803 480.0 123.116402 1200.0 124.119598 200.0 125.059898 150.0 125.096298 370.0 127.074898 190.0 128.065002 140.0 129.068802 590.0 130.077301 350.0 131.085693 3400.0 132.089401 600.0 133.101105 5800.0 134.104797 370.0 135.080597 520.0 135.116394 3800.0 136.122894 350.0 137.094803 360.0 137.133606 200.0 139.074997 300.0 139.111298 160.0 141.087296 150.0 142.078201 110.0 143.085007 2200.0 144.091293 450.0 145.100998 30000.0 146.103897 3600.0 147.081894 210.0 147.116806 9000.0 148.119797 810.0 149.095596 620.0 149.132095 10000.0 150.136002 1100.0 151.111694 700.0 151.141998 130.0 152.115097 110.0 153.090393 430.0 155.085693 680.0 156.0896 210.0 157.100601 3900.0 158.104401 700.0 159.079498 210.0 159.116898 7900.0 160.120102 1200.0 161.0952 330.0 161.132401 6400.0 162.1362 890.0 163.111801 340.0 163.1483 2600.0 164.151093 310.0 165.0905 160.0 165.128204 380.0 167.104095 270.0 169.102097 1500.0 170.106293 460.0 171.077301 110.0 171.116699 3500.0 172.118896 590.0 173.094894 300.0 173.132706 3700.0 174.135605 850.0 175.075104 150.0 175.112595 810.0 175.148102 2800.0 176.154205 200.0 177.091003 250.0 177.127701 430.0 177.165298 460.0 178.0905 100.0 179.1427 100.0 180.091797 140.0 181.101807 610.0 182.109604 160.0 183.115997 1800.0 184.122498 370.0 185.131805 4600.0 186.108093 90.0 186.137604 810.0 187.113403 300.0 187.147903 3600.0 188.151306 420.0 189.090607 120.0 189.125793 620.0 189.163696 1500.0 191.106598 700.0 191.145493 140.0 192.112198 140.0 193.122803 850.0 195.118103 450.0 196.123505 360.0 197.133301 1700.0 198.140198 570.0 199.148193 12000.0 200.152695 2200.0 201.163803 9100.0 202.167007 1600.0 203.141998 500.0 203.178894 870.0 205.119705 300.0 205.155594 190.0 206.1306 140.0 207.137299 330.0 208.123795 130.0 209.132401 2100.0 210.1362 310.0 211.148102 2700.0 212.156296 380.0 213.123398 150.0 213.1642 8000.0 214.166794 1200.0 215.143997 730.0 215.179703 7500.0 216.183807 1300.0 217.123505 140.0 217.160004 490.0 217.194107 460.0 219.138 340.0 219.170197 180.0 221.152405 430.0 223.148804 1500.0 224.152298 290.0 225.164001 2500.0 226.168396 540.0 227.143005 2500.0 227.179398 6500.0 228.146606 270.0 228.182907 1600.0 229.157806 1800.0 229.193604 860.0 230.163895 330.0 230.197601 150.0 231.139801 140.0 231.173706 450.0 233.155502 280.0 234.156403 220.0 235.170197 480.0 237.164307 1500.0 238.167297 560.0 239.178696 1700.0 240.184799 660.0 241.157303 690.0 241.194702 1200.0 242.168106 100.0 243.142197 140.0 243.174301 790.0 243.205795 220.0 244.177994 140.0 245.153198 2500.0 245.186295 230.0 246.158997 370.0 247.169998 1400.0 248.172302 300.0 249.164307 340.0 249.185699 380.0 250.167892 110.0 251.181396 320.0 252.186203 110.0 253.162704 170.0 253.195694 1300.0 254.201996 920.0 255.174301 2100.0 255.2108 990.0 256.176697 290.0 256.219208 200.0 257.190887 300.0 257.227386 130.0 259.169312 1400.0 260.174194 220.0 261.185699 1700.0 262.185394 280.0 263.178589 520.0 264.183502 160.0 265.192291 510.0 266.201813 200.0 267.180115 120.0 267.212189 520.0 268.213898 110.0 269.190796 350.0 269.228394 150.0 270.19339 120.0 271.168396 110.0 271.206512 140.0 273.185303 640.0 275.198608 370.0 277.193512 440.0 278.19931 160.0 279.210907 1100.0 280.217194 370.0 281.190887 900.0 281.22699 650.0 282.19281 120.0 282.230194 120.0 283.205902 250.0 284.212585 100.0 285.183014 110.0 287.200287 190.0 287.238586 210.0 289.220398 150.0 291.211212 190.0 293.226501 1200.0 294.232086 720.0 295.203491 870.0 295.242096 1000.0 296.212891 230.0 296.244995 270.0 297.221191 1600.0 297.491089 180.0 298.224915 360.0 299.201202 440.0 301.21579 560.0 304.218597 140.0 307.242615 120.0 308.212006 93.0 309.183411 180.0 309.257904 23000.0 310.261292 5600.0 311.264099 670.0 313.217896 550.0 313.254486 120.0 314.224915 92.0 315.233398 120.0 319.242493 3700.0 320.246399 930.0 321.255402 560.0 322.263214 90.0 327.269592 1400.0 328.271515 320.0 337.252808 6500.0 338.2547 1400.0 339.266205 1300.0 340.273193 140.0 355.263489 9800.0 356.267914 2100.0 357.277893 2200.0 358.282196 250.0 373.274414 1400.0 374.275513 310.0 END IONS BEGIN IONS PEPMASS=785.591 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489751 SCANS=1962 67.054199 130.0 79.053001 150.0 81.070602 1400.0 82.072701 150.0 83.0858 190.0 85.064598 540.0 86.069298 100.0 91.054398 320.0 93.070297 720.0 95.085602 2200.0 96.088699 290.0 97.064499 110.0 97.102501 190.0 99.044296 380.0 99.0793 140.0 101.060204 480.0 105.070503 820.0 105.634598 91.0 106.072601 110.0 107.085899 2500.0 108.086998 160.0 109.100998 4200.0 110.1035 370.0 111.081001 240.0 111.117897 210.0 115.075203 370.0 119.085701 1300.0 121.101097 6700.0 122.105202 450.0 123.082001 290.0 123.117104 1700.0 124.122902 210.0 125.095703 230.0 127.074699 340.0 129.0896 160.0 131.087402 450.0 131.410599 99.0 133.100998 4100.0 134.104507 510.0 135.082108 340.0 135.116806 22000.0 136.120697 2800.0 137.095398 620.0 137.1315 1100.0 138.136505 150.0 139.071899 99.0 141.091995 710.0 142.093704 92.0 143.084106 170.0 145.101196 980.0 147.084396 260.0 147.116806 12000.0 148.120102 2100.0 149.095993 930.0 149.132904 9300.0 150.135803 1100.0 150.7836 130.0 151.111893 1100.0 151.1474 500.0 153.0923 1200.0 153.126297 200.0 154.090897 91.0 155.107193 730.0 157.101196 410.0 159.117599 1600.0 160.117706 220.0 161.133102 16000.0 162.102295 110.0 162.136993 2200.0 163.1138 530.0 163.147995 5300.0 164.151703 730.0 165.127197 1900.0 165.163193 140.0 166.133499 200.0 167.068497 120.0 167.107193 3700.0 168.109207 520.0 169.121002 560.0 171.116394 530.0 172.125107 110.0 173.133194 1800.0 174.136002 190.0 175.113205 790.0 175.148499 11000.0 176.151505 1600.0 177.126999 940.0 177.163696 3400.0 178.168793 630.0 179.107605 290.0 179.141403 360.0 179.175003 94.0 181.122604 5100.0 182.126694 770.0 183.1371 870.0 184.141693 98.0 185.131699 690.0 187.148193 2200.0 188.153198 390.0 189.128601 860.0 189.163803 6000.0 190.131302 98.0 190.167801 920.0 191.1436 1300.0 191.179092 550.0 192.147293 110.0 192.183197 130.0 193.123703 2200.0 193.158493 390.0 194.124802 240.0 194.162201 180.0 195.138306 10000.0 196.116898 130.0 196.141495 1200.0 197.133102 570.0 198.145294 120.0 199.1474 550.0 200.152695 120.0 201.126495 280.0 201.163803 5700.0 202.167892 1100.0 203.145004 1300.0 203.179306 4800.0 204.147507 230.0 204.182907 870.0 205.125397 140.0 205.1586 1900.0 206.161194 480.0 207.138199 7900.0 207.175705 100.0 208.142502 1300.0 209.1539 8500.0 210.157196 1200.0 211.148102 3400.0 212.151703 550.0 213.127701 120.0 213.163605 920.0 214.167206 110.0 215.142899 880.0 215.179504 13000.0 216.144196 110.0 216.182907 1900.0 217.160202 1400.0 217.194901 2400.0 218.163803 400.0 218.195099 260.0 219.175293 6200.0 220.176697 880.0 221.1539 16000.0 221.192703 130.0 222.157898 2300.0 223.169403 9600.0 224.172699 1700.0 225.164597 2900.0 226.169098 650.0 227.179001 880.0 229.159393 5300.0 229.195908 6200.0 230.162292 640.0 230.198105 1200.0 231.173996 1600.0 232.177704 110.0 232.214905 96.0 233.1548 1500.0 233.190506 230.0 234.157593 390.0 235.169601 11000.0 236.172607 2000.0 237.184601 5000.0 238.188995 1100.0 239.179504 790.0 240.182297 270.0 241.195694 600.0 242.205902 130.0 243.174896 4400.0 243.210999 7300.0 244.177597 770.0 244.214096 1500.0 245.190598 730.0 246.193802 140.0 247.117096 120.0 247.1698 15000.0 248.172897 3000.0 249.184906 7100.0 250.189102 1100.0 251.179092 420.0 252.183701 95.0 253.194107 220.0 255.169403 190.0 255.209106 180.0 256.22171 110.0 257.190704 1500.0 257.226593 1600.0 258.193512 290.0 258.229889 430.0 259.172089 160.0 259.20459 110.0 259.229309 120.0 261.185486 14000.0 262.189209 2600.0 263.200195 4200.0 264.202698 340.0 265.199188 480.0 266.194397 92.0 267.206512 99.0 269.192596 320.0 269.226593 2100.0 270.228485 420.0 271.205994 260.0 272.210297 120.0 273.185089 660.0 274.187592 99.0 275.201599 8000.0 276.203888 2000.0 277.213806 350.0 278.218994 110.0 279.213013 380.0 280.2164 150.0 281.22699 640.0 282.221893 110.0 283.206299 660.0 283.242615 650.0 284.212799 290.0 284.243591 250.0 287.200806 1200.0 287.238586 750.0 288.203888 440.0 288.239899 230.0 289.218506 1300.0 290.223114 240.0 291.230713 230.0 293.226898 370.0 294.234985 150.0 295.243988 320.0 296.243011 110.0 297.22049 730.0 297.258301 1000.0 298.222992 220.0 298.260986 260.0 299.234589 120.0 301.216888 2500.0 301.254211 1700.0 302.22049 480.0 302.257507 440.0 303.231812 180.0 304.239014 110.0 309.259094 1200.0 310.266296 500.0 311.240906 440.0 311.2724 1200.0 312.240997 190.0 312.27359 180.0 315.232208 710.0 316.232697 240.0 319.241302 120.0 321.198914 240.0 321.257996 20000.0 321.337189 110.0 322.262299 5600.0 323.265289 720.0 324.268494 93.0 325.253998 300.0 326.260895 90.0 327.268097 260.0 335.227112 94.0 337.251892 1000.0 337.295898 120.0 338.255493 260.0 338.9729 120.0 339.110504 110.0 339.140106 190.0 339.268494 100000.0 339.854889 98.0 340.002991 140.0 340.272186 28000.0 341.274506 3700.0 342.281403 140.0 353.245514 220.0 354.251099 160.0 355.151794 120.0 355.214813 91.0 355.263489 3500.0 356.021515 170.0 356.185211 160.0 356.266296 1300.0 356.408203 140.0 356.509186 110.0 356.605713 190.0 356.647186 140.0 356.723907 150.0 356.756104 220.0 356.804504 120.0 356.849091 220.0 356.900391 260.0 356.93869 210.0 357.013611 250.0 357.054688 370.0 357.1026 450.0 357.279297 630000.0 357.337189 340.0 357.377289 170.0 357.422485 97.0 357.478912 92.0 357.524689 260.0 357.584198 250.0 357.608612 260.0 357.663513 120.0 357.737488 270.0 357.806091 290.0 357.973785 270.0 358.037201 210.0 358.106598 140.0 358.282593 170000.0 358.439087 110.0 358.467712 150.0 358.548798 140.0 358.606293 120.0 358.661194 97.0 358.814606 100.0 358.85849 140.0 358.893188 110.0 358.936096 97.0 359.022186 91.0 359.167389 160.0 359.285614 24000.0 359.434601 92.0 359.854889 100.0 360.170807 92.0 360.28949 2000.0 360.351196 120.0 360.4104 160.0 360.511688 120.0 360.564087 170.0 360.60379 130.0 360.649292 240.0 360.70459 230.0 360.775787 110.0 360.82431 180.0 361.293793 140.0 361.762909 94.0 371.260193 460.0 372.261688 450.0 373.27301 4300.0 374.278595 1400.0 375.289307 50000.0 376.293396 14000.0 377.296906 1800.0 378.303711 240.0 389.27121 110.0 391.285187 2200.0 392.28949 460.0 393.30011 650.0 394.306396 210.0 397.236298 110.0 604.398315 150.0 END IONS BEGIN IONS PEPMASS=375.289 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489752 SCANS=24 67.055397 870.0 69.071098 370.0 77.039398 180.0 79.054901 2100.0 81.070396 4700.0 82.073196 240.0 83.050201 300.0 83.085999 790.0 85.029701 100.0 85.065102 760.0 91.054703 2600.0 92.059303 320.0 93.070503 6800.0 94.0746 590.0 95.055199 98.0 95.086098 10000.0 96.089798 720.0 97.065598 1000.0 97.101898 460.0 99.045303 1300.0 99.0811 220.0 100.048798 100.0 101.060204 1800.0 105.070396 8100.0 106.074501 780.0 107.086098 12000.0 108.089203 960.0 109.065498 900.0 109.1017 10000.0 110.1054 890.0 111.080597 720.0 111.115402 180.0 113.059898 220.0 115.053497 170.0 115.074799 690.0 116.061401 130.0 117.070503 990.0 118.071701 170.0 119.086304 11000.0 120.089699 1400.0 121.066002 560.0 121.101601 15000.0 122.105301 1400.0 123.080902 1500.0 123.117203 3700.0 124.0849 170.0 124.1213 360.0 125.096199 310.0 127.076401 1900.0 128.060501 98.0 128.078201 90.0 129.072998 260.0 129.0914 290.0 130.073395 130.0 131.086105 3100.0 132.089798 490.0 133.067001 260.0 133.1017 14000.0 134.105103 1500.0 135.081497 1000.0 135.117294 18000.0 136.084595 170.0 136.120697 2100.0 137.096207 2200.0 137.133499 750.0 138.135101 130.0 139.076599 490.0 139.113205 150.0 139.152298 110.0 141.069199 230.0 141.091599 720.0 143.086502 700.0 144.090195 160.0 145.102203 6300.0 146.105606 980.0 147.082306 410.0 147.117294 24000.0 148.087799 150.0 148.121597 2700.0 149.096893 1900.0 149.132996 15000.0 150.100296 130.0 150.136093 1700.0 151.076096 92.0 151.112793 1100.0 151.147003 150.0 152.117798 170.0 153.091599 1600.0 153.126694 230.0 154.092499 120.0 155.085403 220.0 155.107193 800.0 156.090195 230.0 157.101105 830.0 158.104507 310.0 159.117096 7900.0 160.122101 1400.0 161.095306 760.0 161.133194 17000.0 162.102905 96.0 162.135895 2400.0 163.112198 2600.0 163.148697 6600.0 164.089905 100.0 164.116196 140.0 164.152893 920.0 165.092194 450.0 165.127304 790.0 167.106598 1800.0 168.113098 390.0 169.103195 710.0 170.106094 150.0 171.117905 1400.0 172.122604 220.0 172.248398 94.0 173.098007 230.0 173.132599 6000.0 174.136795 1300.0 175.112793 1600.0 175.148697 12000.0 176.151199 1600.0 177.092194 240.0 177.128296 3500.0 177.163895 1700.0 178.1315 510.0 178.163803 240.0 179.107605 680.0 179.143997 310.0 180.109299 170.0 180.151306 100.0 181.123093 4400.0 182.125397 420.0 183.116699 880.0 185.133606 1500.0 186.139694 290.0 187.1129 700.0 187.148697 8500.0 188.152603 1400.0 189.127899 1400.0 189.1642 4700.0 190.129593 230.0 190.168503 890.0 191.106705 480.0 191.143204 1300.0 191.178406 270.0 192.150497 200.0 192.183807 130.0 193.123001 2100.0 193.158005 160.0 194.127808 180.0 195.138397 6800.0 196.139496 700.0 197.132202 820.0 199.148193 1800.0 200.152496 480.0 201.130295 590.0 201.164093 16000.0 202.167496 2700.0 203.143295 1100.0 203.179901 3200.0 204.149902 170.0 204.183701 530.0 205.123993 360.0 205.1586 1000.0 206.161896 120.0 207.138901 2900.0 208.1436 350.0 209.154205 2600.0 210.155899 650.0 211.1492 1800.0 212.152298 330.0 213.125397 190.0 213.164093 1300.0 214.166702 370.0 215.144699 630.0 215.180099 14000.0 216.184402 2900.0 217.160095 630.0 217.194595 3100.0 218.162903 110.0 218.196503 450.0 219.137497 400.0 219.173294 330.0 221.154404 2200.0 222.157394 240.0 223.169693 2500.0 224.172302 580.0 225.165405 1500.0 226.167496 180.0 227.143097 200.0 227.179703 1200.0 228.191605 120.0 229.159195 1300.0 229.195297 7200.0 230.161102 200.0 230.199295 1300.0 231.175003 790.0 231.2108 350.0 232.1763 180.0 233.152893 890.0 233.1884 130.0 234.158203 150.0 235.169403 3000.0 236.174896 520.0 237.186203 550.0 239.180801 740.0 240.182098 160.0 241.195297 1400.0 242.196594 180.0 243.175598 1300.0 243.211594 8900.0 244.175598 160.0 244.214493 1500.0 245.152496 120.0 245.190903 520.0 246.184402 110.0 247.170303 6700.0 248.171402 1000.0 249.184601 4900.0 250.191406 780.0 251.181107 410.0 252.182999 160.0 253.196396 130.0 255.177399 170.0 255.213104 410.0 256.221191 230.0 257.191315 590.0 257.228302 1100.0 258.230103 260.0 259.168396 220.0 261.185486 15000.0 262.188202 2400.0 263.200592 4900.0 264.204712 720.0 265.195709 610.0 266.197998 250.0 267.212708 230.0 269.191101 250.0 269.224304 140.0 273.182587 540.0 274.190887 98.0 275.200714 4500.0 276.2052 760.0 277.213898 700.0 278.220612 130.0 279.212585 300.0 280.219604 93.0 281.226501 290.0 283.206909 590.0 287.200806 690.0 288.204895 190.0 289.215912 530.0 290.220612 140.0 291.231812 94.0 292.230591 100.0 293.224792 210.0 295.244202 260.0 297.223785 440.0 297.254395 330.0 298.262085 160.0 301.216797 2200.0 302.220612 540.0 303.234985 640.0 304.228302 100.0 311.237488 370.0 315.234406 870.0 316.237396 310.0 321.257812 3800.0 322.260895 1000.0 339.268188 3000.0 340.271912 1000.0 341.275604 200.0 355.268585 140.0 356.260895 120.0 357.279114 51000.0 358.192291 120.0 358.282501 13000.0 359.285187 1600.0 375.285309 110.0 END IONS BEGIN IONS PEPMASS=807.574 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489753 SCANS=1370 135.114395 110.0 149.134506 98.0 339.270691 250.0 357.280487 990.0 358.284302 370.0 359.283691 150.0 375.291901 110.0 376.293915 230.0 381.318787 190.0 397.268799 370.0 398.276886 100.0 399.322113 150.0 411.252106 700.0 412.254303 650.0 413.142792 150.0 413.266205 31000.0 413.34491 100.0 414.270294 9100.0 414.545807 130.0 414.913208 100.0 415.102997 130.0 415.282104 180000.0 415.365814 210.0 415.428711 120.0 415.6297 170.0 415.689606 92.0 415.762085 94.0 415.794006 120.0 415.826202 130.0 415.920685 150.0 416.064789 180.0 416.176392 160.0 416.286011 50000.0 416.858093 90.0 417.134796 97.0 417.233093 320.0 417.288391 8000.0 418.290588 790.0 431.276611 1200.0 432.284302 400.0 433.292786 990.0 434.299713 260.0 435.301697 96.0 454.29129 170.0 456.311096 310.0 517.348022 100.0 789.54187 120.0 805.516174 180.0 806.501526 140.0 807.556274 270.0 808.568726 290.0 809.565613 130.0 822.518005 98.0 823.531616 250.0 824.524414 140.0 END IONS BEGIN IONS PEPMASS=373.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 12-Ketodeoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003135123] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489754 SCANS=1247 67.054398 440.0 77.038101 180.0 79.053497 310.0 81.070396 970.0 83.051102 230.0 83.084503 350.0 85.064697 140.0 91.054901 830.0 92.059097 130.0 93.069504 1900.0 94.072998 440.0 95.086098 1900.0 96.089798 210.0 97.066902 110.0 97.100601 180.0 99.043701 280.0 101.059601 220.0 103.054199 120.0 105.070602 2700.0 106.074699 150.0 107.085602 3600.0 108.0905 410.0 109.068901 220.0 109.101196 2400.0 110.104698 190.0 111.080704 810.0 117.069702 700.0 119.085503 2900.0 120.088402 300.0 121.065903 150.0 121.101097 2600.0 122.106003 270.0 123.082001 120.0 123.1175 420.0 125.060699 100.0 125.096298 360.0 127.077599 180.0 128.061401 100.0 129.069397 620.0 130.076706 290.0 131.0867 2800.0 132.088699 230.0 133.067596 110.0 133.101501 3500.0 134.1035 310.0 135.080902 490.0 135.117401 2200.0 136.082397 120.0 136.119904 170.0 137.098007 290.0 137.134399 93.0 138.098495 150.0 139.076401 160.0 139.113007 99.0 142.078201 130.0 143.086304 2100.0 144.089401 360.0 145.101196 22000.0 146.104797 2100.0 147.080704 110.0 147.117096 5900.0 148.121094 560.0 149.0979 470.0 149.132507 8000.0 150.136002 950.0 151.076599 110.0 151.1138 380.0 153.091202 390.0 155.085297 380.0 156.091293 150.0 157.100906 3000.0 158.105804 510.0 159.083405 340.0 159.117294 5600.0 160.121002 690.0 161.098206 370.0 161.132996 4300.0 162.136795 340.0 163.077393 110.0 163.1129 160.0 163.148193 1500.0 164.153397 290.0 165.095306 160.0 165.127396 150.0 167.107193 140.0 169.100998 1100.0 170.110703 230.0 171.117004 2200.0 172.120895 610.0 173.132401 2500.0 174.1371 290.0 175.074493 110.0 175.113403 690.0 175.148407 1200.0 176.1138 110.0 176.1539 180.0 177.091293 160.0 177.1297 170.0 177.163605 480.0 179.105301 190.0 179.141205 110.0 181.100601 390.0 181.122696 350.0 182.104095 150.0 183.116501 1400.0 184.125107 250.0 185.097305 240.0 185.133102 3300.0 186.139099 600.0 187.110703 200.0 187.147797 2300.0 188.151901 300.0 189.091599 160.0 189.129501 300.0 189.160202 640.0 190.165894 130.0 191.105194 360.0 191.145004 350.0 192.111206 99.0 193.121094 400.0 195.117096 370.0 195.138596 180.0 196.123703 310.0 197.133301 1500.0 198.136093 360.0 198.576797 99.0 199.1483 8100.0 200.153397 1600.0 201.128204 270.0 201.163803 7000.0 202.167801 740.0 203.107697 140.0 203.143402 330.0 203.178299 540.0 205.123093 290.0 206.130203 110.0 207.1147 110.0 207.140396 170.0 209.132797 1600.0 210.136993 360.0 211.1492 2000.0 212.151505 430.0 213.164703 5600.0 214.166794 910.0 215.142899 370.0 215.179794 5700.0 216.145096 120.0 216.182495 700.0 217.123505 180.0 217.157806 400.0 217.194794 120.0 219.136597 310.0 221.152298 200.0 222.138901 170.0 223.149399 740.0 224.152496 240.0 225.163498 1600.0 226.170197 400.0 227.142807 1700.0 227.179703 4200.0 228.143997 380.0 228.183395 990.0 229.157394 1200.0 229.195801 440.0 230.162094 210.0 231.136703 200.0 231.172897 430.0 232.174301 97.0 233.154007 360.0 234.156906 96.0 235.150497 180.0 236.155807 120.0 237.1633 1000.0 238.167801 190.0 239.178497 670.0 240.184494 320.0 241.159195 540.0 241.195404 900.0 242.198593 130.0 243.138199 190.0 243.1754 720.0 245.154205 1600.0 246.156799 410.0 247.170105 1100.0 248.169907 280.0 249.163895 260.0 251.178207 400.0 252.184799 170.0 253.155594 120.0 253.196396 890.0 254.204193 880.0 255.175293 1200.0 255.209106 510.0 256.179993 220.0 257.180511 160.0 259.170807 1100.0 261.186798 1100.0 262.184998 93.0 263.179993 430.0 264.177704 100.0 265.195312 380.0 266.199402 160.0 267.174713 200.0 267.210388 460.0 268.177185 150.0 268.212189 180.0 269.188507 490.0 273.185791 730.0 275.200104 110.0 276.1875 94.0 277.196411 520.0 278.197296 140.0 279.211395 760.0 280.21701 220.0 281.190613 500.0 281.226105 490.0 282.189606 96.0 282.230011 140.0 283.207214 220.0 287.202911 150.0 293.227814 1100.0 294.233704 520.0 295.204712 590.0 295.241211 590.0 296.239685 140.0 297.223511 720.0 298.229095 120.0 299.200287 370.0 299.231689 140.0 301.213104 180.0 309.257599 17000.0 310.260406 3800.0 311.2659 740.0 313.217102 250.0 315.2276 91.0 319.243988 2500.0 320.244385 560.0 327.268005 860.0 328.272095 240.0 337.252991 4600.0 338.256989 970.0 339.258087 160.0 345.27829 120.0 355.263611 6600.0 356.26709 1500.0 357.277313 280.0 373.274811 950.0 374.275299 210.0 END IONS BEGIN IONS PEPMASS=391.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 12-Ketodeoxycholic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489755 SCANS=6 46.141399 100.0 50.3769 100.0 65.039398 130.0 67.055099 2000.0 69.0709 750.0 70.074303 140.0 70.400703 95.0 71.0476 110.0 73.632301 170.0 75.458 95.0 77.038498 600.0 78.046303 94.0 79.054703 3300.0 80.057899 200.0 81.034599 110.0 81.070297 9300.0 82.073196 820.0 83.049797 1100.0 83.0858 3900.0 84.088501 210.0 85.029297 100.0 85.065498 1600.0 91.054703 6100.0 92.058502 520.0 93.070198 14000.0 94.073303 1100.0 95.0495 330.0 95.0858 16000.0 95.971603 96.0 96.088997 1400.0 97.063904 840.0 97.101303 1400.0 98.102699 200.0 98.5606 93.0 99.044701 2700.0 99.077904 140.0 100.046997 150.0 100.462303 110.0 101.059998 2700.0 102.065903 100.0 103.053001 470.0 105.069901 18000.0 105.900497 96.0 106.073097 1500.0 107.049599 370.0 107.0858 29000.0 108.089104 3000.0 109.065598 1300.0 109.101402 23000.0 110.104698 2100.0 111.080597 3200.0 111.116402 240.0 112.0839 210.0 113.060303 1800.0 113.085403 140.0 114.062698 200.0 115.055199 400.0 115.073601 180.0 116.060699 120.0 117.070297 4400.0 118.073402 480.0 119.062103 510.0 119.0858 25000.0 120.088799 2500.0 121.064301 880.0 121.101501 23000.0 122.068298 220.0 122.104401 2600.0 123.080399 3900.0 123.116898 5100.0 124.084198 180.0 124.120201 600.0 125.059502 530.0 125.096199 4400.0 125.132103 180.0 126.100403 330.0 127.075302 1100.0 127.115097 150.0 128.062103 730.0 129.069504 3000.0 130.077499 1700.0 131.085693 18000.0 131.432007 93.0 131.952194 95.0 132.0896 1600.0 133.031601 110.0 133.0672 500.0 133.101395 32000.0 133.534897 97.0 134.104401 3000.0 135.080902 4900.0 135.117004 17000.0 136.083801 540.0 136.119904 1700.0 137.0616 210.0 137.096405 2900.0 137.132507 1100.0 138.098099 210.0 139.075607 1800.0 139.112 830.0 140.077698 110.0 141.071106 680.0 141.090897 1000.0 142.076996 500.0 143.054001 120.0 143.085907 12000.0 144.091293 1900.0 144.816696 100.0 144.898407 140.0 145.101395 170000.0 145.317596 130.0 146.104797 21000.0 146.950394 90.0 147.042603 99.0 147.081207 2300.0 147.117096 47000.0 147.297394 95.0 148.084595 120.0 148.119995 4800.0 149.026199 100.0 149.063293 250.0 149.096405 4500.0 149.132706 64000.0 150.076508 95.0 150.099106 870.0 150.136093 7700.0 151.075394 560.0 151.111801 3900.0 151.143707 600.0 152.114105 510.0 153.0914 3000.0 153.126495 300.0 154.093597 270.0 155.0616 120.0 155.085602 2700.0 156.092102 860.0 157.068497 220.0 157.100998 16000.0 158.105499 2600.0 159.041306 90.0 159.082794 1300.0 159.117096 44000.0 160.091705 320.0 160.120895 5400.0 161.096405 2000.0 161.132706 34000.0 162.100494 220.0 162.135605 4000.0 162.978806 110.0 163.0755 400.0 163.111893 3000.0 163.1483 15000.0 164.116699 240.0 164.151199 1800.0 165.091507 1500.0 165.127701 1400.0 165.161407 310.0 166.094803 240.0 166.133408 120.0 167.106796 2500.0 168.109497 470.0 169.101807 4600.0 170.107697 960.0 171.117294 18000.0 172.085205 220.0 172.121506 2800.0 173.069595 110.0 173.096497 1700.0 173.132507 21000.0 174.1008 290.0 174.136002 2700.0 175.074005 800.0 175.112198 4100.0 175.1483 11000.0 176.078506 150.0 176.115997 610.0 176.1521 1400.0 177.091095 2000.0 177.127701 1900.0 177.1642 4000.0 178.094101 280.0 178.132797 290.0 178.1651 960.0 179.106705 2200.0 179.143997 380.0 179.350998 90.0 180.109604 140.0 180.145706 95.0 181.102707 1900.0 181.121704 2600.0 182.108994 600.0 183.116806 7300.0 184.122498 2100.0 185.098404 1500.0 185.132706 23000.0 186.100204 200.0 186.136795 4500.0 187.112503 2400.0 187.148407 23000.0 188.114304 390.0 188.151398 3400.0 189.0914 790.0 189.128601 2500.0 189.163895 7600.0 190.093994 120.0 190.130096 380.0 190.166595 860.0 191.107101 4500.0 191.142807 1200.0 191.180603 460.0 192.110901 660.0 192.147598 100.0 193.122696 6400.0 193.162994 170.0 194.124496 930.0 195.117798 2700.0 196.123505 1100.0 197.132996 8100.0 198.104706 120.0 198.139999 1800.0 198.925995 93.0 199.148499 65000.0 199.415695 97.0 200.118103 260.0 200.152496 12000.0 201.080994 100.0 201.129501 2100.0 201.164001 52000.0 201.638199 130.0 201.697998 130.0 202.132797 370.0 202.167892 7600.0 203.106598 680.0 203.143997 2700.0 203.178894 5500.0 204.111801 150.0 204.148895 390.0 204.1828 930.0 205.122406 4000.0 205.1595 1100.0 205.190506 170.0 206.125793 470.0 206.1633 140.0 207.137207 3100.0 207.171295 120.0 208.124298 350.0 208.140793 450.0 209.132904 14000.0 210.1362 2300.0 211.148697 10000.0 211.996796 90.0 212.122192 170.0 212.153107 2800.0 213.164093 52000.0 214.168198 10000.0 215.144897 3600.0 215.179596 61000.0 216.120407 120.0 216.1483 630.0 216.183105 9200.0 217.122894 960.0 217.158905 2700.0 217.191803 2400.0 218.163101 330.0 218.197403 410.0 219.138199 4200.0 219.173904 550.0 219.207703 98.0 220.142197 650.0 220.173401 97.0 221.154205 2200.0 222.151794 470.0 223.148407 5600.0 224.151306 1100.0 225.128403 260.0 225.164307 11000.0 226.129105 150.0 226.169693 2700.0 227.143494 20000.0 227.179596 34000.0 227.239807 100.0 228.147293 3900.0 228.183502 6500.0 229.1586 11000.0 229.194595 3500.0 230.130096 190.0 230.163193 1400.0 230.198807 720.0 231.138397 2200.0 231.173798 2800.0 231.210098 520.0 232.140396 410.0 232.179001 570.0 233.153503 4000.0 233.190994 860.0 234.156097 740.0 234.191803 160.0 235.169296 1600.0 236.166504 250.0 237.1642 6500.0 238.167999 1400.0 239.179703 7200.0 240.185394 2500.0 241.159393 5200.0 241.195099 12000.0 242.105896 91.0 242.164307 830.0 242.198807 2200.0 243.141098 630.0 243.174896 5800.0 243.210098 2900.0 244.1436 220.0 244.179398 1000.0 244.213898 630.0 245.096497 120.0 245.154099 24000.0 245.1866 840.0 246.156906 4200.0 246.195206 94.0 247.169205 9800.0 248.172897 1700.0 249.165497 1800.0 249.1819 1900.0 250.1698 420.0 251.179199 2000.0 252.184692 810.0 253.161102 550.0 253.195602 7400.0 254.203094 5400.0 255.175003 12000.0 255.209793 5400.0 256.177185 2500.0 256.213409 1400.0 257.155701 360.0 257.190002 1700.0 257.223785 400.0 258.162201 92.0 258.196899 240.0 258.226013 130.0 259.109711 96.0 259.169586 13000.0 260.172485 2800.0 260.832703 94.0 261.185394 11000.0 262.188507 2000.0 263.179901 3600.0 264.186096 770.0 265.196014 1600.0 266.201385 670.0 267.174713 1100.0 267.2117 4200.0 268.180695 250.0 268.213898 930.0 269.190094 1900.0 269.222992 410.0 270.194885 480.0 270.231506 160.0 271.17041 910.0 271.206299 560.0 272.178314 240.0 272.211487 280.0 273.185486 7200.0 274.187195 1300.0 275.200592 900.0 276.194397 150.0 277.194702 2500.0 278.199493 620.0 279.211487 5100.0 280.216492 1800.0 281.190491 3900.0 281.226288 3200.0 282.192413 860.0 282.231415 550.0 283.204407 1100.0 283.241699 860.0 284.210388 180.0 284.251495 190.0 285.185303 1500.0 286.190613 370.0 287.201691 1700.0 288.203186 300.0 289.21579 340.0 290.207886 130.0 291.209991 1100.0 292.215393 480.0 293.226501 7800.0 294.231903 4000.0 295.20639 4400.0 295.242706 5300.0 296.208893 970.0 296.243988 1300.0 297.222198 5600.0 298.225586 1300.0 299.201691 2500.0 299.235596 400.0 300.206909 710.0 301.214386 2400.0 302.218903 670.0 304.21991 570.0 305.221313 120.0 307.243988 1100.0 308.192413 140.0 308.241486 420.0 308.374115 91.0 308.563904 130.0 308.97699 110.0 309.01181 130.0 309.089294 160.0 309.156006 480.0 309.258087 270000.0 309.349091 94.0 309.462708 170.0 309.561798 120.0 309.601013 100.0 309.663208 100.0 309.761993 180.0 309.886902 93.0 309.934204 210.0 309.966187 110.0 309.997711 120.0 310.105713 140.0 310.261292 61000.0 311.187286 100.0 311.264191 7300.0 312.262512 310.0 312.380615 120.0 312.434387 120.0 313.215302 3400.0 314.221588 920.0 315.232086 1300.0 316.236786 150.0 317.231293 120.0 319.242401 28000.0 320.246307 6400.0 321.250092 900.0 322.232086 270.0 325.221893 91.0 325.2612 97.0 326.221588 270.0 327.269104 15000.0 328.271393 3400.0 329.244202 180.0 329.275909 440.0 330.278107 100.0 335.231598 110.0 337.106689 94.0 337.151306 130.0 337.252991 62000.0 338.256104 16000.0 338.346008 100.0 339.259308 1900.0 340.234985 190.0 341.242493 120.0 345.278412 1500.0 346.281189 180.0 353.247894 140.0 355.263397 130000.0 355.868988 120.0 355.936188 110.0 356.266907 32000.0 357.219086 100.0 357.270294 4600.0 358.274292 290.0 373.274109 15000.0 374.277588 3500.0 375.278503 600.0 391.282715 120.0 1222.940918 99.0 END IONS BEGIN IONS PEPMASS=413.266 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_cheetah_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 12-Ketodeoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003135123] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489756 SCANS=627 81.070999 110.0 83.0867 140.0 91.055603 210.0 93.071198 200.0 95.086998 250.0 101.0597 260.0 105.070999 390.0 107.085098 480.0 109.101601 510.0 117.069199 110.0 119.085999 260.0 121.100601 290.0 122.105103 150.0 123.080498 100.0 123.118698 170.0 125.096703 150.0 131.085403 250.0 133.100998 600.0 134.102798 97.0 135.116699 440.0 143.086502 170.0 145.101898 820.0 146.103394 320.0 147.117096 790.0 149.095795 280.0 149.131699 340.0 150.134598 140.0 157.1017 280.0 159.115906 550.0 161.134293 520.0 163.114807 220.0 163.147293 360.0 167.107498 240.0 168.112198 150.0 169.103302 110.0 171.113007 150.0 173.133804 300.0 174.134598 90.0 175.151794 110.0 177.158905 110.0 181.120895 170.0 185.131699 460.0 187.147797 250.0 188.152695 190.0 193.121002 140.0 195.134903 130.0 197.134506 120.0 199.147598 850.0 200.155197 330.0 201.161896 480.0 203.140503 100.0 205.122101 92.0 207.134201 120.0 209.134003 190.0 211.150803 140.0 213.164093 300.0 214.167801 200.0 215.145203 210.0 215.179993 1200.0 216.182205 530.0 217.156296 96.0 217.185898 99.0 225.166504 130.0 227.143204 320.0 227.181503 160.0 228.146194 110.0 228.182297 260.0 229.159302 120.0 229.194199 110.0 235.1698 110.0 237.172104 95.0 239.180206 170.0 241.160706 180.0 241.1931 190.0 243.172897 220.0 243.210999 130.0 245.153503 400.0 247.170593 180.0 253.193497 100.0 254.205704 150.0 255.177002 160.0 255.2117 160.0 256.212311 160.0 259.169495 280.0 261.189514 100.0 294.233612 93.0 299.204803 130.0 301.212189 220.0 309.257507 1500.0 310.261292 960.0 311.265289 170.0 315.231293 210.0 316.240997 95.0 319.239899 440.0 320.241302 140.0 327.270599 190.0 337.249786 710.0 338.256592 450.0 339.257507 170.0 347.15799 92.0 348.157013 120.0 355.194489 100.0 355.264099 3500.0 356.267212 1200.0 357.273102 600.0 358.276611 95.0 373.270294 300.0 374.274994 96.0 375.218903 160.0 392.247101 1400.0 392.748596 3500.0 393.21051 430.0 393.247589 980.0 393.750214 310.0 394.220886 150.0 394.248291 240.0 394.743195 92.0 401.252502 1400.0 401.754486 3000.0 402.255188 450.0 402.760315 370.0 403.249512 180.0 403.745789 110.0 410.758606 250.0 411.22229 6100.0 412.224609 2800.0 413.13681 190.0 413.266388 140000.0 413.356415 130.0 413.421387 90.0 413.544098 99.0 413.584106 140.0 413.64151 110.0 413.776703 130.0 414.0672 100.0 414.112793 91.0 414.269989 39000.0 415.213104 480.0 415.27301 6400.0 416.2771 430.0 416.997009 99.0 427.178894 93.0 429.232513 6100.0 430.235809 2500.0 431.186096 140.0 431.277008 4900.0 432.235107 150.0 432.281006 1600.0 433.221985 330.0 433.277313 210.0 447.243103 10000.0 448.247314 4500.0 449.247711 1200.0 450.246704 230.0 451.237 480.0 452.245697 150.0 454.294403 300.0 465.257385 480.0 466.256104 260.0 702.411987 130.0 END IONS BEGIN IONS PEPMASS=294.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Nordihydrocapsaicin or Nonivamide [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489757 SCANS=15868 65.041 130.0 66.047798 250.0 67.053802 260.0 69.071701 220.0 71.085899 250.0 77.039597 250.0 79.053703 650.0 80.058403 130.0 81.0205 98.0 81.070297 2700.0 82.073502 240.0 88.075897 1100.0 91.054497 1200.0 92.057198 150.0 93.030602 91.0 94.041702 14000.0 95.046303 1300.0 95.084702 250.0 96.050697 120.0 97.101303 500.0 98.101196 110.0 100.075996 250.0 102.092201 990.0 105.035896 720.0 106.047997 140.0 107.0495 2000.0 108.054398 330.0 109.065002 1500.0 110.0672 250.0 114.0924 300.0 116.108704 380.0 119.050201 320.0 121.038399 220.0 122.036102 83000.0 122.103203 94.0 122.211403 94.0 123.040001 6100.0 123.116798 7800.0 124.0373 300.0 124.120003 630.0 128.108795 120.0 135.044693 1600.0 136.435303 100.0 136.5569 110.0 136.714203 120.0 136.748596 180.0 136.778595 190.0 136.8069 230.0 136.827393 140.0 136.856506 200.0 136.890106 180.0 136.931702 230.0 136.9496 280.0 137.059601 1100000.0 137.214203 3300.0 137.257004 1200.0 137.302307 92.0 137.339798 240.0 137.392395 3100.0 137.439896 92.0 137.458694 110.0 137.529007 1100.0 137.648697 130.0 137.668503 170.0 137.780899 220.0 137.803604 140.0 137.924301 91.0 137.968002 180.0 138.063095 94000.0 138.214294 130.0 138.7827 99.0 138.903107 100.0 138.955307 110.0 138.9767 220.0 139.007797 120.0 139.065308 7400.0 139.1091 350.0 139.146805 190.0 139.172104 170.0 139.195007 210.0 139.219299 260.0 139.303802 110.0 140.067505 300.0 140.145294 100.0 141.126999 660.0 151.076797 100.0 152.075104 270.0 158.099106 100.0 158.154007 27000.0 159.158005 2500.0 160.158798 220.0 170.154297 1800.0 171.158295 130.0 172.167206 110.0 294.223785 110.0 END IONS BEGIN IONS PEPMASS=587.406 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Nordihydrocapsaicin or Nonivamide [IIN-based on: CCMSLIB00003142412] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489758 SCANS=15881 59.0508 100.0 67.054802 370.0 71.0849 200.0 79.053703 140.0 81.069397 2600.0 82.072601 160.0 83.084999 160.0 85.063499 200.0 88.074997 96.0 91.053596 250.0 94.040703 3800.0 95.044197 190.0 95.085403 190.0 97.101402 1000.0 99.081398 100.0 100.076202 500.0 102.0914 180.0 105.037399 160.0 107.047897 450.0 109.0644 460.0 111.114304 150.0 114.091003 1000.0 119.050499 90.0 121.100601 380.0 121.907097 95.0 122.035599 20000.0 123.039703 1800.0 123.116096 50000.0 124.044601 150.0 124.1194 4600.0 125.121696 190.0 128.1064 460.0 128.142807 140.0 135.041794 370.0 135.976593 97.0 136.025299 110.0 136.048203 98.0 136.076202 460.0 136.167404 110.0 136.195297 110.0 136.252701 120.0 136.295502 120.0 136.337494 160.0 136.382095 160.0 136.415802 140.0 136.470505 110.0 136.498901 210.0 136.532806 170.0 136.587997 170.0 136.634094 320.0 136.707504 300.0 136.727798 290.0 136.756393 370.0 136.789307 410.0 136.815704 390.0 136.854797 460.0 136.886993 510.0 136.906403 500.0 136.929993 670.0 137.059006 2100000.0 137.143204 100.0 137.213196 24000.0 137.257004 12000.0 137.358093 740.0 137.391495 21000.0 137.528793 12000.0 137.612396 90.0 137.637695 390.0 137.668304 1100.0 137.782501 350.0 137.800201 360.0 137.829895 170.0 137.922607 240.0 137.957001 200.0 137.991104 240.0 138.062302 290000.0 138.119507 110.0 138.220901 290.0 138.251404 160.0 138.349792 170.0 138.364395 210.0 138.487106 170.0 138.516006 150.0 138.544907 110.0 138.626495 110.0 138.649796 98.0 138.668198 100.0 138.747101 110.0 138.7854 120.0 138.816895 200.0 138.883896 140.0 138.897003 160.0 138.934692 180.0 138.959595 250.0 139.000793 150.0 139.064499 20000.0 139.110794 2500.0 139.199097 520.0 139.225601 700.0 139.295807 350.0 140.067093 910.0 140.115204 310.0 140.181 110.0 140.223602 120.0 141.126404 26000.0 142.130402 2800.0 143.132294 200.0 149.092499 120.0 152.070297 380.0 154.087296 250.0 156.139801 100.0 158.153397 62000.0 158.208206 130.0 159.156204 6700.0 160.158707 600.0 170.153397 140000.0 171.156601 17000.0 172.164398 1600.0 173.171707 190.0 176.163498 180.0 188.160797 95.0 265.179596 160.0 273.101807 95.0 276.192413 91.0 292.191589 680.0 293.117401 140.0 293.194305 230.0 293.342102 110.0 293.539307 150.0 293.618805 120.0 293.686493 150.0 293.732208 180.0 293.783691 210.0 293.817291 190.0 293.85321 190.0 293.918915 180.0 293.951294 140.0 293.982697 180.0 294.0224 150.0 294.206207 500000.0 294.31189 150.0 294.433289 350.0 294.474701 230.0 294.497803 220.0 294.580109 160.0 294.615906 190.0 294.690704 410.0 294.7612 140.0 294.812592 110.0 294.854889 200.0 294.895996 180.0 295.033813 130.0 295.088104 190.0 295.209503 97000.0 295.32251 140.0 295.515015 120.0 295.604492 150.0 295.654785 91.0 295.739502 130.0 295.887604 95.0 296.211792 9700.0 296.320892 90.0 297.14209 160.0 297.182404 140.0 297.215393 730.0 297.290985 160.0 297.3302 170.0 297.379791 160.0 297.462402 140.0 297.488007 95.0 298.181 160.0 299.275085 100.0 316.184509 170.0 335.233887 150.0 553.294495 99.0 END IONS BEGIN IONS PEPMASS=316.189 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Nordihydrocapsaicin or Nonivamide [IIN-based on: CCMSLIB00003142412] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489759 SCANS=15926 113.059502 210.0 122.035202 120.0 137.058807 2200.0 138.063293 660.0 149.056702 130.0 214.110397 330.0 232.120804 740.0 233.126801 280.0 236.119003 91.0 250.133896 850.0 251.136093 390.0 268.141113 200.0 316.189301 930.0 317.186005 97.0 332.153107 200.0 350.165009 380.0 351.167297 230.0 368.174896 140.0 369.183807 110.0 END IONS BEGIN IONS PEPMASS=609.388 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Nordihydrocapsaicin or Nonivamide [IIN-based on: CCMSLIB00003142412] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489760 SCANS=15930 107.0821 110.0 109.097801 100.0 119.084602 99.0 121.099602 160.0 123.1129 120.0 137.058807 12000.0 138.063202 1300.0 141.126907 95.0 147.116196 130.0 158.153397 220.0 159.116898 110.0 170.151505 460.0 171.112701 93.0 173.132507 110.0 175.149094 110.0 180.139099 93.0 187.148605 230.0 189.162598 300.0 190.162598 98.0 203.178604 150.0 211.145294 97.0 215.143005 110.0 229.195099 120.0 232.125397 140.0 234.607803 250.0 243.610794 630.0 244.112396 320.0 250.1306 220.0 257.227997 180.0 285.221313 210.0 294.207092 2100.0 295.208405 550.0 296.218811 93.0 313.126007 150.0 313.179993 6800.0 313.682587 3100.0 314.18161 1100.0 314.68161 140.0 315.177185 250.0 315.677307 140.0 315.9729 120.0 316.187988 420000.0 316.3013 150.0 316.409912 260.0 316.489105 230.0 316.534088 230.0 316.571106 210.0 316.614807 140.0 316.646515 190.0 316.670898 340.0 316.735596 140.0 316.770111 170.0 316.805206 140.0 316.835114 200.0 316.944397 91.0 316.977997 100.0 317.026398 92.0 317.191193 81000.0 317.270508 130.0 317.309998 130.0 317.381287 91.0 317.49469 160.0 317.550415 110.0 317.648804 100.0 317.728485 100.0 318.193909 8400.0 319.195099 710.0 319.237793 110.0 319.364197 120.0 319.479187 110.0 319.542786 110.0 321.252899 280.0 322.185699 140.0 332.154602 490.0 333.158112 140.0 333.697296 100.0 334.198608 3900.0 335.201294 730.0 336.208191 95.0 350.163208 2600.0 351.165985 550.0 352.173096 92.0 357.214813 1600.0 358.219086 320.0 368.173096 820.0 369.180908 220.0 389.270691 100.0 429.260315 160.0 447.27301 120.0 459.781708 140.0 460.276489 160.0 507.307495 110.0 END IONS BEGIN IONS PEPMASS=273.058 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Adenosine from NIST14 [IIN-based on: CCMSLIB00003140191] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489761 SCANS=15836 84.0429 150.0 97.028099 180.0 98.095703 190.0 108.045601 220.0 110.092003 95.0 116.069702 150.0 118.064201 130.0 120.076103 100.0 122.057404 150.0 127.039803 100.0 128.072098 260.0 128.106796 96.0 130.048294 150.0 130.084198 130.0 134.058304 180.0 136.072403 94.0 137.064697 90.0 138.053802 110.0 141.073196 90.0 142.086105 91.0 147.041702 110.0 147.091003 130.0 148.072998 96.0 149.071396 110.0 150.054306 170.0 152.070206 180.0 153.050507 130.0 154.048996 110.0 154.083694 150.0 161.009796 90.0 161.068207 140.0 163.087097 99.0 164.070099 330.0 164.104599 130.0 168.099503 120.0 177.100296 120.0 180.100906 160.0 182.082596 95.0 184.096405 120.0 192.065903 460.0 193.096405 150.0 203.078598 210.0 204.087906 100.0 209.093597 170.0 212.128204 250.0 215.017502 120.0 216.1203 150.0 227.050797 140.0 230.1371 540.0 231.115906 160.0 235.109497 110.0 249.123795 120.0 258.133911 120.0 271.11319 170.0 272.107697 110.0 272.151306 99.0 273.057404 610.0 273.142212 100.0 274.112701 120.0 274.164001 350.0 275.104797 210.0 275.133301 120.0 276.144287 98.0 277.117615 1200.0 END IONS BEGIN IONS PEPMASS=268.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Adenosine from NIST14 [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489762 SCANS=6419 69.034798 240.0 71.013603 490.0 73.0298 510.0 85.028999 1100.0 87.042999 110.0 92.024597 430.0 94.040001 1900.0 95.042503 98.0 97.028801 770.0 103.039902 270.0 109.051102 870.0 112.051102 220.0 115.039299 930.0 119.035301 15000.0 120.037804 1400.0 133.051498 610.0 135.076599 96.0 135.1008 120.0 135.747604 130.0 135.866898 150.0 135.902695 120.0 135.959793 210.0 136.061996 670000.0 136.122696 140.0 136.215897 860.0 136.257095 290.0 136.300903 90.0 136.332794 110.0 136.364502 130.0 136.393799 650.0 136.529297 270.0 136.782806 94.0 137.063995 43000.0 138.021301 100.0 138.062698 1000.0 138.127197 120.0 138.186401 230.0 138.222198 180.0 138.246399 93.0 138.270996 160.0 148.062698 200.0 178.070602 650.0 202.072098 95.0 220.155502 140.0 232.085495 120.0 268.103912 2500.0 269.105286 190.0 END IONS BEGIN IONS PEPMASS=233.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Adenosine from NIST14 [IIN-based on: CCMSLIB00003140191] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489763 SCANS=19178 113.073402 120.0 117.0177 110.0 121.0644 230.0 129.019394 110.0 145.014893 190.0 146.058105 110.0 END IONS BEGIN IONS PEPMASS=678.4 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Carnosol from NIST14 [IIN-based on: CCMSLIB00003135524] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489764 SCANS=14506 95.085503 140.0 133.100494 160.0 149.057297 150.0 153.0914 150.0 165.090607 360.0 169.1017 110.0 173.057693 340.0 179.106598 280.0 187.069702 120.0 189.089706 150.0 191.106598 2500.0 192.112396 230.0 197.094299 510.0 198.099503 99.0 203.106903 550.0 204.106796 90.0 205.122192 1700.0 206.125595 270.0 211.107697 100.0 215.106201 4500.0 215.147293 90.0 216.108505 610.0 217.122696 1300.0 218.121506 130.0 219.102493 98.0 219.138901 140.0 221.117599 150.0 225.127701 1900.0 226.129593 400.0 227.142395 230.0 229.121201 1400.0 230.127197 150.0 231.138107 240.0 233.078201 180.0 233.153702 340.0 235.096893 250.0 237.1138 90.0 239.178101 110.0 243.138 5700.0 244.141602 1000.0 245.153397 2000.0 246.156799 350.0 249.111694 1300.0 257.118713 260.0 257.189514 1500.0 258.193787 200.0 259.1698 110.0 261.113007 900.0 261.148102 620.0 262.117401 270.0 262.152313 150.0 263.128601 1100.0 264.132111 220.0 267.114594 160.0 267.173706 14000.0 268.177704 3200.0 269.185486 540.0 271.131195 690.0 271.168396 820.0 272.138306 110.0 272.174988 160.0 275.127197 2700.0 276.132294 610.0 278.125092 710.0 278.626099 160.0 279.130493 90.0 282.139404 110.0 285.043304 110.0 285.184906 150000.0 285.278107 120.0 285.383789 96.0 285.425903 130.0 286.1008 180.0 286.188202 34000.0 287.130096 750.0 287.193787 4000.0 287.628693 220.0 288.139099 220.0 288.203796 640.0 289.143799 6000.0 290.145813 1000.0 291.154297 160.0 292.137299 98.0 301.13501 150.0 303.195496 32000.0 304.198608 7000.0 305.201508 860.0 307.166901 7900.0 308.171814 380.0 309.182709 1100.0 310.128296 140.0 313.11499 110.0 313.17749 4800.0 313.665314 1200.0 314.179993 1100.0 314.669495 91.0 315.188812 190.0 322.169312 2600.0 322.669403 960.0 323.175415 510.0 323.67569 250.0 324.177185 150.0 325.175201 170.0 327.168793 120.0 330.526886 95.0 330.658508 100.0 330.834686 130.0 330.879486 110.0 330.915985 100.0 330.943298 140.0 330.985687 120.0 331.190399 340000.0 331.265991 150.0 331.320404 160.0 331.424713 170.0 331.580505 130.0 331.635315 160.0 331.680115 170.0 331.870697 92.0 331.955505 100.0 332.033112 110.0 332.193604 77000.0 332.304688 110.0 332.338013 150.0 332.430511 97.0 333.132904 190.0 333.196411 8800.0 333.674103 100.0 334.197601 570.0 334.239685 140.0 334.507294 100.0 335.160797 96.0 336.164795 630.0 336.669006 200.0 341.142212 97.0 345.170502 710.0 345.239288 160.0 345.672211 330.0 347.182312 120.0 348.216705 890.0 349.2323 220.0 351.090302 140.0 351.155914 130.0 351.206512 95.0 353.172607 79000.0 353.406189 110.0 353.493286 150.0 353.545685 240.0 353.578796 120.0 353.615814 170.0 353.649506 170.0 354.175201 3100.0 359.152802 240.0 361.174408 130.0 368.165802 110.0 371.076996 120.0 371.183105 13000.0 372.184692 590.0 377.164703 450.0 378.170807 170.0 379.179413 410.0 394.196198 470.0 446.247711 4000.0 446.750305 2500.0 447.254608 1300.0 447.754211 600.0 448.257507 290.0 456.776794 97.0 469.250488 5500.0 469.750702 2900.0 470.255096 870.0 470.756409 430.0 471.260712 170.0 478.256195 490.0 478.756012 340.0 479.264496 220.0 479.761688 120.0 492.251312 2500.0 492.755096 2300.0 493.252289 690.0 493.759186 200.0 494.256897 170.0 501.258789 720.0 501.755615 560.0 502.265015 180.0 515.255981 750.0 515.753723 450.0 516.260071 140.0 524.25769 300.0 524.761597 190.0 591.312317 180.0 593.328125 310.0 594.338501 120.0 609.322021 390.0 610.327393 240.0 611.341614 550.0 612.350586 330.0 625.31543 480.0 626.327576 200.0 627.335388 580.0 628.343872 360.0 629.352783 270.0 630.349182 180.0 645.348022 92.0 653.315491 240.0 654.319824 150.0 655.331726 200.0 671.323608 820.0 672.323608 270.0 673.334717 280.0 674.330383 92.0 683.349487 120.0 699.319214 240.0 700.324524 140.0 717.330811 620.0 718.333984 200.0 END IONS BEGIN IONS PEPMASS=353.173 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Carnosol from NIST14 [IIN-based on: CCMSLIB00003135524] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489765 SCANS=14498 307.167206 4000.0 308.169708 640.0 309.182495 170.0 325.173615 140.0 353.172485 5300.0 354.175995 780.0 355.179413 340.0 371.182587 960.0 372.182098 100.0 1306.966187 98.0 END IONS BEGIN IONS PEPMASS=331.19 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Carnosol from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489766 SCANS=14466 69.070801 920.0 71.0504 260.0 79.056099 290.0 81.0522 120.0 81.070396 2000.0 83.047699 100.0 83.086601 1300.0 85.064598 780.0 91.055603 210.0 93.07 360.0 95.050102 120.0 95.085297 2500.0 96.089203 250.0 97.066498 160.0 97.100304 180.0 99.080498 430.0 103.054802 510.0 105.045502 92.0 105.069702 540.0 107.085701 1200.0 109.0644 550.0 109.101601 240.0 111.080299 140.0 113.095802 170.0 115.054199 1100.0 116.055099 110.0 117.069504 560.0 118.0709 100.0 119.049698 380.0 119.084999 710.0 120.088898 92.0 121.102303 320.0 123.044296 3000.0 123.079903 120.0 123.116898 93.0 124.047203 200.0 128.061096 610.0 129.069504 2300.0 130.071899 180.0 131.048996 4100.0 131.085098 740.0 132.053406 310.0 133.065598 330.0 133.101395 2600.0 134.067093 110.0 134.104507 160.0 135.041199 130.0 135.080704 520.0 137.059998 3000.0 137.098495 97.0 138.062393 230.0 141.069702 2200.0 142.075104 580.0 143.048798 5300.0 143.085098 2100.0 144.054001 810.0 144.089096 270.0 145.064499 5300.0 145.102905 460.0 146.069595 640.0 147.044601 1700.0 147.0793 540.0 147.106003 130.0 148.050598 330.0 149.059204 22000.0 149.095596 230.0 150.062698 2100.0 151.071304 430.0 151.104904 94.0 152.061905 140.0 152.082504 90.0 153.070908 780.0 153.091202 610.0 154.077194 1200.0 155.053497 420.0 155.085297 4300.0 156.091507 830.0 157.064606 9800.0 157.100998 1800.0 157.141403 120.0 158.069595 1800.0 158.105301 180.0 159.043396 410.0 159.079895 2500.0 159.116501 550.0 160.050293 310.0 160.085098 310.0 161.059692 7900.0 161.096893 610.0 162.065399 1200.0 163.075302 12000.0 164.0793 940.0 165.091003 19000.0 166.094498 1500.0 167.033401 91.0 167.086899 1000.0 168.059006 210.0 168.093597 1100.0 169.065094 8600.0 169.101196 13000.0 170.069702 1700.0 170.104996 2100.0 171.080093 4300.0 171.115906 1300.0 172.052704 240.0 172.086105 1300.0 172.117599 190.0 173.059692 53000.0 173.096207 1400.0 173.131897 160.0 174.063293 6600.0 175.075302 12000.0 175.1129 390.0 176.048203 180.0 176.078995 1200.0 177.059296 320.0 177.091095 3800.0 178.092407 310.0 179.106705 5300.0 180.1091 710.0 181.064102 1800.0 181.102493 1000.0 182.071899 2400.0 182.108902 1100.0 183.004898 92.0 183.080399 19000.0 183.116699 4300.0 184.084793 2800.0 184.121201 860.0 185.096207 12000.0 185.131393 410.0 186.066498 580.0 186.100494 1600.0 186.138 110.0 187.075394 18000.0 187.111298 6400.0 188.079803 3400.0 188.115402 720.0 189.055496 570.0 189.091003 8900.0 190.061798 200.0 190.096298 1400.0 190.129593 100.0 191.106705 73000.0 191.179092 110.0 192.109802 7700.0 193.106003 1200.0 194.067993 130.0 194.112595 200.0 195.080505 1400.0 195.114502 590.0 196.088501 1900.0 196.123001 780.0 196.997604 110.0 197.096207 51000.0 197.132401 6800.0 198.067596 460.0 198.100403 6900.0 198.136505 1400.0 199.076401 2700.0 199.111603 8600.0 199.145706 440.0 200.083298 12000.0 200.113693 1400.0 200.2509 90.0 201.054703 5400.0 201.090607 12000.0 201.126907 1600.0 202.058899 930.0 202.097 3500.0 202.126602 340.0 203.072693 2200.0 203.106796 29000.0 204.074707 330.0 204.110504 4500.0 205.052399 310.0 205.122101 29000.0 206.124802 3500.0 207.065094 1800.0 207.109497 3500.0 208.070694 180.0 208.115204 410.0 209.095795 2000.0 209.1315 580.0 210.103302 2000.0 210.135406 230.0 211.076004 2700.0 211.111801 14000.0 212.082306 510.0 212.116302 2800.0 213.091202 1500.0 213.126801 1400.0 214.061096 350.0 214.098602 1400.0 214.1306 380.0 214.924805 95.0 215.106796 250000.0 215.178497 130.0 215.206604 95.0 215.361099 110.0 215.838303 90.0 216.109894 35000.0 217.121796 30000.0 217.851898 110.0 218.065903 150.0 218.125198 3600.0 219.064499 3000.0 219.105194 590.0 219.136002 2700.0 220.067596 290.0 220.086594 260.0 220.135803 300.0 221.080902 1900.0 221.117096 2400.0 222.091507 160.0 222.121994 240.0 223.112 1300.0 224.119003 3400.0 224.155304 810.0 225.127304 78000.0 225.329803 92.0 226.130905 12000.0 227.106903 4700.0 227.141403 4600.0 228.043594 120.0 228.078506 2500.0 228.114899 2000.0 228.146103 900.0 229.0914 4900.0 229.122406 48000.0 229.182693 120.0 230.094299 2400.0 230.126495 7200.0 231.101593 1500.0 231.135803 3500.0 232.105499 180.0 232.138596 410.0 233.081604 4300.0 233.117599 3800.0 233.153702 4600.0 234.084198 630.0 234.121902 500.0 234.156494 400.0 235.110794 1700.0 236.114807 370.0 237.066101 91.0 237.126404 450.0 238.098099 240.0 238.135406 900.0 239.068893 100.0 239.107803 970.0 239.143204 4900.0 239.179398 8200.0 240.114304 360.0 240.145096 850.0 240.182205 1300.0 241.123001 3600.0 241.190903 230.0 242.129898 17000.0 243.106506 10000.0 243.137802 75000.0 244.1091 1900.0 244.141205 12000.0 245.153397 20000.0 246.095306 100.0 246.156204 2500.0 247.095001 380.0 247.132996 560.0 248.104996 120.0 249.054504 120.0 249.111801 3800.0 249.164703 670.0 250.115997 450.0 250.167496 140.0 252.114395 450.0 252.150894 1300.0 253.122299 2600.0 253.155106 470.0 254.123505 520.0 254.166397 220.0 255.099106 240.0 255.138 1100.0 256.108887 480.0 256.145386 3200.0 257.118195 6100.0 257.153687 3900.0 257.190002 10000.0 258.123505 3300.0 258.193298 1600.0 259.129089 860.0 259.168091 840.0 260.136292 170.0 260.170502 130.0 261.112305 11000.0 261.147491 2700.0 262.115387 1500.0 262.150391 450.0 263.127686 5500.0 264.132202 640.0 265.135895 150.0 266.156494 110.0 267.174408 110000.0 267.235687 120.0 268.072815 270.0 268.178314 18000.0 269.117798 270.0 269.183289 2900.0 270.126312 510.0 270.161987 4100.0 271.133911 12000.0 271.169586 11000.0 272.139496 2400.0 272.172302 2000.0 273.14151 480.0 273.178986 310.0 275.127686 4100.0 276.128387 490.0 277.160797 280.0 278.163513 150.0 280.146088 170.0 284.072296 94.0 284.139313 140.0 284.87851 92.0 285.185211 170000.0 285.277802 95.0 285.612305 150.0 286.188812 27000.0 286.270508 100.0 286.296387 94.0 287.145691 150.0 287.192902 3800.0 288.135498 120.0 288.197205 260.0 289.050415 96.0 289.143188 9000.0 290.147797 1200.0 291.147888 110.0 295.169586 2400.0 296.067291 170.0 296.170105 370.0 298.1604 350.0 299.170502 99.0 303.129913 190.0 303.195587 10000.0 304.199493 1200.0 305.199585 160.0 313.179688 18000.0 314.183807 2900.0 315.187012 360.0 331.190887 16000.0 332.127808 95.0 332.193787 2300.0 333.197906 480.0 END IONS BEGIN IONS PEPMASS=683.356 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Carnosol from NIST14 [IIN-based on: CCMSLIB00003135524] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489767 SCANS=14499 173.058395 150.0 191.106506 400.0 192.110901 100.0 197.096893 270.0 205.123901 270.0 206.123398 120.0 211.114502 93.0 215.061096 93.0 215.108093 1400.0 216.110596 390.0 217.119507 150.0 225.127701 490.0 226.138 100.0 229.122498 230.0 239.181305 97.0 243.081802 110.0 243.138 910.0 244.142303 280.0 245.149399 340.0 257.190704 97.0 267.174011 2700.0 268.179199 890.0 269.181213 300.0 271.1698 94.0 275.126587 270.0 278.127197 880.0 278.626587 380.0 279.127014 160.0 281.13031 120.0 285.185303 14000.0 286.188385 6400.0 287.130707 870.0 287.191711 2700.0 287.629486 300.0 288.137512 340.0 288.195587 220.0 288.640198 160.0 289.140198 360.0 290.147705 160.0 291.146393 95.0 301.123108 200.0 303.195404 1200.0 304.199097 1100.0 305.159607 110.0 305.201813 500.0 307.071198 170.0 307.166992 31000.0 308.170502 6300.0 309.182312 4800.0 310.135895 140.0 310.184296 900.0 311.186096 160.0 313.164093 2300.0 313.399902 110.0 313.66449 1200.0 314.173706 390.0 314.671997 150.0 315.194885 96.0 322.169586 3900.0 322.670898 1600.0 323.176697 800.0 323.678406 320.0 324.177612 180.0 324.680298 100.0 325.178009 1200.0 326.175995 150.0 327.193512 470.0 331.085297 90.0 331.19101 8800.0 332.193909 12000.0 333.12381 99.0 333.196686 6300.0 334.198303 1000.0 335.164703 210.0 336.166901 860.0 336.668213 400.0 337.176086 140.0 341.145203 130.0 343.170013 93.0 345.172485 1400.0 345.673492 390.0 346.178894 200.0 348.18689 200.0 351.084595 190.0 351.155701 400.0 352.090515 160.0 352.94931 98.0 353.000885 250.0 353.173004 350000.0 353.293701 170.0 353.351593 170.0 353.412994 250.0 353.482086 360.0 353.562195 350.0 353.591187 450.0 353.62381 400.0 353.679688 310.0 353.775208 140.0 353.80719 110.0 353.868408 97.0 353.987396 100.0 354.175903 78000.0 354.273102 140.0 354.313202 160.0 354.397614 95.0 354.421387 140.0 354.453613 100.0 354.492798 110.0 354.52179 120.0 354.56131 150.0 354.598114 160.0 354.629791 150.0 355.179291 8700.0 355.280792 130.0 356.099091 97.0 356.184692 950.0 356.485901 100.0 356.581909 110.0 356.685791 110.0 359.154114 430.0 359.674988 96.0 361.1698 220.0 362.171387 90.0 369.170013 110.0 371.037109 160.0 371.069092 250.0 371.183289 61000.0 372.186798 14000.0 373.189392 1800.0 374.193909 300.0 377.161896 820.0 378.165588 230.0 379.178497 620.0 380.183014 170.0 394.199707 2500.0 395.199799 410.0 423.171295 160.0 424.174713 94.0 446.247314 6400.0 446.749786 4500.0 447.251709 2700.0 447.751587 1100.0 448.258514 490.0 448.76059 140.0 449.753113 100.0 467.263611 98.0 469.182312 200.0 469.250488 7100.0 469.752411 4800.0 470.254913 2300.0 470.757202 680.0 471.256012 340.0 471.755188 120.0 472.247406 100.0 478.253113 1000.0 478.758301 680.0 479.257385 420.0 492.252106 3500.0 492.754486 2900.0 493.258087 1300.0 493.761414 260.0 494.251007 120.0 494.750793 91.0 501.257294 1300.0 501.757111 560.0 502.257996 260.0 512.770325 99.0 515.253906 1200.0 515.757019 830.0 516.258972 400.0 517.251282 98.0 524.259583 130.0 524.762817 210.0 525.266907 91.0 591.323792 110.0 593.32373 620.0 594.330322 580.0 595.305603 140.0 595.35022 130.0 607.314819 110.0 609.325012 720.0 610.325012 210.0 611.339478 770.0 612.341919 370.0 613.351379 160.0 623.282104 630.0 624.293518 270.0 625.320007 640.0 626.324097 230.0 627.333374 890.0 628.335571 480.0 629.343811 420.0 630.356384 140.0 639.326904 270.0 640.329102 140.0 651.273926 90.0 653.316528 240.0 654.311401 99.0 655.325684 270.0 669.289917 370.0 670.294128 130.0 671.329773 1500.0 672.328125 720.0 673.342529 640.0 674.343079 190.0 683.356079 470.0 684.35437 350.0 699.315918 240.0 700.328125 110.0 715.297974 97.0 717.329285 900.0 718.33197 330.0 719.332214 170.0 END IONS BEGIN IONS PEPMASS=377.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB006182 Chlorogenic Acid|(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid [IIN-based on: CCMSLIB00000222497] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489768 SCANS=10714 89.039299 98.0 117.037102 180.0 135.043793 590.0 142.999207 90.0 145.027802 420.0 163.012207 190.0 163.039307 3500.0 164.042206 420.0 179.0327 95.0 185.0186 320.0 197.041199 190.0 215.052094 1100.0 216.0578 110.0 218.994904 130.0 231.012497 120.0 237.002701 140.0 255.016602 200.0 256.020691 150.0 273.027496 330.0 359.06839 240.0 377.083313 690.0 378.088715 200.0 END IONS BEGIN IONS PEPMASS=355.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB006182 Chlorogenic Acid|(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489769 SCANS=10673 77.037903 150.0 79.055397 320.0 83.049103 230.0 89.0392 2900.0 90.042198 350.0 93.034103 130.0 95.049698 590.0 105.0467 180.0 107.050102 2400.0 108.052399 190.0 111.043404 550.0 117.033203 13000.0 118.016502 110.0 118.035698 1100.0 119.044197 190.0 121.030602 200.0 129.053207 150.0 135.044006 52000.0 136.047607 4200.0 137.049606 420.0 139.0383 430.0 145.028305 43000.0 146.032196 3900.0 147.034393 520.0 157.044693 97.0 162.730606 93.0 162.810196 180.0 162.900299 97.0 162.939606 170.0 163.038895 360000.0 163.102798 190.0 163.115005 200.0 163.186005 120.0 163.253403 140.0 163.3078 98.0 164.042297 30000.0 164.998901 140.0 165.0439 3200.0 165.223694 93.0 165.337799 120.0 165.448395 100.0 166.047897 130.0 181.049698 1000.0 182.054794 130.0 186.053299 100.0 337.088501 93.0 END IONS BEGIN IONS PEPMASS=374.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB006182 Chlorogenic Acid|(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid [IIN-based on: CCMSLIB00000222497] [2M+Ca]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489770 SCANS=16617 117.033401 380.0 124.989098 190.0 135.043701 1300.0 136.048096 100.0 143.0009 310.0 145.029099 710.0 152.986298 160.0 161.012497 160.0 163.039001 5600.0 164.043793 390.0 185.020798 200.0 189.004807 100.0 215.053406 460.0 218.996704 150.0 231.019394 100.0 237.005905 440.0 249.029602 180.0 255.018005 380.0 273.029907 800.0 299.044312 100.0 333.027893 120.0 359.073914 250.0 365.053101 140.0 377.0849 380.0 411.063202 200.0 429.066895 230.0 END IONS BEGIN IONS PEPMASS=358.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- [IIN-based on: CCMSLIB00000849955] [2M+Ca]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489771 SCANS=19310 91.052902 350.0 105.034203 110.0 119.049301 2500.0 120.051903 130.0 124.9907 290.0 143.002197 320.0 145.024796 100.0 147.044006 12000.0 148.048004 1600.0 152.9841 160.0 161.0112 340.0 163.034897 200.0 169.024002 270.0 170.996399 180.0 185.014893 150.0 189.009094 290.0 202.999603 160.0 203.021606 210.0 207.016495 96.0 213.043793 130.0 215.052795 360.0 221.011703 120.0 231.016495 150.0 231.056198 96.0 239.023895 400.0 249.027206 220.0 257.035004 1000.0 258.036285 97.0 275.042114 110.0 317.052002 140.0 343.082611 120.0 361.088806 210.0 395.069 200.0 413.075714 250.0 END IONS BEGIN IONS PEPMASS=361.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- [IIN-based on: CCMSLIB00000849955] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489772 SCANS=11624 119.049698 250.0 147.0448 940.0 169.026306 240.0 215.054504 390.0 361.092712 140.0 END IONS BEGIN IONS PEPMASS=339.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489773 SCANS=13471 65.039803 150.0 69.035301 95.0 83.048897 270.0 91.054199 7200.0 92.058197 640.0 95.049896 470.0 105.045403 180.0 111.044998 960.0 112.047302 97.0 119.049103 67000.0 120.052803 5800.0 121.027802 250.0 121.055801 310.0 129.051895 140.0 139.038895 280.0 146.663193 99.0 146.741592 94.0 146.781403 91.0 146.850403 120.0 146.897797 130.0 146.939301 130.0 147.044098 410000.0 147.109207 120.0 147.128799 140.0 147.175598 130.0 147.2005 180.0 147.256897 100.0 147.347595 100.0 147.377304 110.0 147.534195 97.0 148.047501 32000.0 149.048904 2900.0 149.1073 99.0 149.2845 130.0 149.311798 140.0 150.051498 120.0 165.054398 2700.0 166.057007 180.0 321.096191 120.0 END IONS BEGIN IONS PEPMASS=361.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- [IIN-based on: CCMSLIB00000849955] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489774 SCANS=10244 91.056396 110.0 119.049599 1200.0 120.053398 180.0 123.045097 110.0 143.001404 98.0 147.044296 5300.0 148.047394 740.0 149.050293 110.0 161.013702 140.0 163.038101 120.0 169.025894 900.0 187.0327 100.0 197.044296 190.0 213.041397 130.0 215.050903 1000.0 216.060104 120.0 221.011993 100.0 239.0186 150.0 257.029907 230.0 258.035309 130.0 267.042603 92.0 343.077911 210.0 361.089203 510.0 END IONS BEGIN IONS PEPMASS=699.19 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- [IIN-based on: CCMSLIB00000849955] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489775 SCANS=19302 119.049797 670.0 120.054298 100.0 145.0522 96.0 147.043793 18000.0 148.046707 4100.0 149.050201 940.0 169.026306 4800.0 170.0289 410.0 179.031006 170.0 187.036102 740.0 188.040894 120.0 197.043793 1200.0 215.052902 6300.0 216.056702 590.0 233.061493 340.0 257.032196 150.0 289.040314 130.0 315.0755 130.0 325.059204 120.0 331.048309 200.0 333.027405 560.0 333.067505 110.0 339.108704 260.0 340.110992 130.0 341.109985 260.0 343.079498 1800.0 344.080414 330.0 349.054596 130.0 351.042511 130.0 359.046204 170.0 361.09021 46000.0 362.013702 170.0 362.093689 8600.0 363.095001 960.0 364.105408 110.0 377.057587 250.0 378.061188 90.0 379.103302 120.0 383.047485 150.0 395.069611 510.0 405.067413 120.0 413.079315 520.0 414.078888 97.0 489.079407 110.0 507.080902 230.0 509.091095 140.0 523.091125 170.0 533.098022 160.0 541.045471 93.0 541.10437 410.0 542.104004 120.0 551.106384 170.0 559.110413 170.0 569.12262 330.0 570.11731 200.0 697.134094 310.0 698.153015 320.0 699.154907 110.0 715.152771 2600.0 716.156982 910.0 717.162415 210.0 END IONS BEGIN IONS PEPMASS=339.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- [IIN-based on: CCMSLIB00000849955] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O INCHI=InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489776 SCANS=13468 83.049797 140.0 91.055099 3200.0 92.0569 380.0 95.050003 180.0 111.043602 360.0 119.049301 32000.0 120.052399 2600.0 121.026604 130.0 121.054497 190.0 139.039993 200.0 146.789795 98.0 146.904297 91.0 146.956604 130.0 147.044098 200000.0 147.115005 110.0 147.171494 110.0 147.251404 100.0 148.047806 15000.0 149.048904 1300.0 165.055206 1300.0 END IONS BEGIN IONS PEPMASS=195.088 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:FIO00570 Caffeine [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 INCHI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489781 SCANS=6380 67.031898 140.0 68.0383 480.0 69.045601 3500.0 70.0317 100.0 70.048698 130.0 80.014198 140.0 81.046097 1300.0 82.037498 94.0 82.054199 730.0 83.061203 12000.0 84.064301 630.0 93.044403 220.0 94.040497 150.0 95.025101 300.0 95.049202 250.0 95.057602 260.0 96.030701 140.0 96.067497 240.0 97.040001 1700.0 107.0215 170.0 108.055199 1000.0 109.039902 9000.0 110.071701 63000.0 111.056198 3400.0 111.073997 2700.0 112.060303 190.0 113.034401 210.0 120.056801 170.0 121.0541 100.0 122.035301 170.0 122.071999 340.0 123.043098 36000.0 124.0448 1600.0 125.046204 130.0 126.065804 190.0 127.0504 120.0 135.066803 640.0 136.050995 1100.0 136.074097 450.0 137.055496 270.0 138.066299 280000.0 138.1259 130.0 138.144806 130.0 138.233002 140.0 138.399704 110.0 139.069305 16000.0 140.071503 760.0 140.123795 120.0 141.053696 260.0 151.0625 130.0 151.096298 310.0 152.077606 93.0 154.060806 1000.0 155.0681 200.0 156.075394 120.0 163.062393 570.0 164.066299 95.0 179.054703 140.0 180.064697 790.0 181.070908 320.0 195.087799 77000.0 196.091003 6700.0 197.090805 590.0 END IONS BEGIN IONS PEPMASS=411.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:FIO00570 Caffeine [IIN-based on: CCMSLIB00000214467] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 INCHI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489782 SCANS=36393 97.076797 160.0 106.522301 250.0 109.063797 93.0 111.054604 130.0 115.527199 550.0 118.029099 120.0 122.041298 510.0 124.087097 180.0 124.530502 840.0 125.034103 120.0 126.024101 180.0 127.0345 370.0 131.045197 97.0 135.034302 250.0 135.066696 110.0 136.042496 140.0 136.072006 90.0 138.066895 600.0 139.064499 92.0 144.037704 2300.0 144.5383 190.0 146.5401 150.0 149.0811 620.0 151.097504 330.0 152.048996 150.0 153.041702 1900.0 153.541901 220.0 155.039001 110.0 155.5457 620.0 156.043793 100.0 157.038406 250.0 161.052307 160.0 161.548599 110.0 164.549606 590.0 165.051895 170.0 166.044693 2800.0 166.547195 740.0 168.040802 250.0 172.559799 300.0 173.064407 100.0 173.561401 120.0 175.049896 2100.0 175.550903 620.0 177.550003 120.0 180.559402 140.0 185.552795 190.0 186.048599 100.0 187.044098 300.0 187.548203 190.0 189.562302 190.0 192.063202 96.0 193.074402 150.0 194.047394 160.0 194.080399 1300.0 194.556198 3100.0 194.7229 100.0 194.759705 110.0 195.058502 820.0 195.088303 1900.0 195.557495 200.0 196.047302 850.0 196.087601 210.0 196.554993 270.0 197.051498 180.0 201.073303 310.0 201.574799 120.0 202.542694 96.0 203.560898 13000.0 203.757401 91.0 203.768204 120.0 204.061707 4800.0 204.563599 730.0 205.065796 100.0 205.557205 410.0 206.061493 160.0 207.549896 97.0 210.076797 980.0 210.576599 370.0 211.076904 110.0 212.034698 120.0 212.565796 990.0 213.067505 220.0 214.058395 350.0 214.564301 140.0 215.064896 140.0 215.556 280.0 217.069595 35000.0 218.072906 3100.0 219.024002 180.0 219.075699 400.0 223.067307 1100.0 223.566193 520.0 224.067093 100.0 224.559006 500.0 225.062103 240.0 232.071701 8600.0 232.287704 200.0 232.572906 3800.0 232.797607 120.0 233.036606 350.0 233.072998 650.0 233.569595 190.0 234.068298 430.0 234.566605 110.0 235.079697 9000.0 236.082504 710.0 237.028198 350.0 241.076599 9500.0 241.578003 4600.0 242.078506 990.0 242.575897 110.0 243.0728 560.0 243.576294 240.0 250.079895 150.0 251.043198 470.0 252.585205 110.0 255.040207 480.0 258.094788 310.0 269.056396 1200.0 270.058197 190.0 271.052002 93.0 273.050507 1200.0 274.053406 240.0 287.066315 2500.0 288.059509 140.0 291.06131 240.0 305.070801 91.0 311.603607 200.0 320.105896 2000.0 320.607086 2100.0 321.105591 340.0 322.10321 110.0 END IONS BEGIN IONS PEPMASS=355.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Chlorogenic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489783 SCANS=9619 67.054703 92.0 79.053902 170.0 83.049599 280.0 85.032097 140.0 89.038696 2100.0 90.042297 220.0 93.034302 280.0 95.051201 290.0 105.045197 240.0 107.049698 1700.0 111.043297 1200.0 117.033997 7400.0 118.037201 570.0 119.0476 94.0 121.028099 210.0 129.051498 180.0 135.044006 31000.0 136.047501 2000.0 137.049393 190.0 139.038498 630.0 145.028305 23000.0 146.031403 2100.0 162.877197 93.0 163.038895 200000.0 163.109695 110.0 163.136002 130.0 163.213898 140.0 163.354294 110.0 164.042496 16000.0 165.044403 1500.0 165.3535 110.0 181.050003 1400.0 182.050705 160.0 337.090088 400.0 END IONS BEGIN IONS PEPMASS=377.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Chlorogenic acid from NIST14 [IIN-based on: CCMSLIB00003139730] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489784 SCANS=12210 117.0336 220.0 135.044403 410.0 136.047104 98.0 143.003204 140.0 145.027496 320.0 163.038696 2300.0 164.042801 410.0 165.045395 110.0 170.995605 150.0 179.026794 130.0 185.018204 280.0 189.009003 110.0 197.042999 370.0 203.022903 150.0 215.054199 470.0 221.038406 120.0 231.018097 110.0 237.005402 210.0 249.026306 110.0 255.013702 200.0 267.037201 190.0 273.028503 550.0 274.028015 160.0 359.071411 560.0 377.084412 2400.0 378.087189 550.0 END IONS BEGIN IONS PEPMASS=731.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Chlorogenic acid from NIST14 [IIN-based on: CCMSLIB00003139730] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489785 SCANS=11528 117.031898 170.0 135.005493 100.0 135.044296 310.0 145.029007 420.0 163.039307 17000.0 164.042007 2200.0 165.0439 510.0 179.031494 330.0 185.021103 1300.0 197.042404 1400.0 198.045105 92.0 203.029205 210.0 215.052597 2400.0 216.053604 180.0 231.014496 210.0 233.061707 240.0 249.030106 200.0 273.030792 270.0 284.052185 140.0 302.061798 110.0 331.078094 390.0 343.034393 120.0 351.028595 92.0 355.101715 300.0 356.104095 160.0 357.104614 110.0 359.073486 2300.0 360.077606 430.0 361.050995 130.0 367.068512 140.0 373.107208 120.0 374.075409 3700.0 374.578491 1300.0 375.041412 120.0 375.078491 570.0 376.077301 190.0 377.084412 110000.0 377.582489 98.0 377.887695 130.0 377.941895 92.0 377.979095 100.0 378.087799 21000.0 379.0 210.0 379.089386 3500.0 380.094788 380.0 383.084106 150.0 383.590698 100.0 387.058197 300.0 393.047485 270.0 395.096588 350.0 405.070496 600.0 406.075897 170.0 409.019806 310.0 411.060303 1500.0 412.068604 260.0 423.077911 290.0 424.091309 140.0 429.006592 92.0 429.068909 1600.0 430.074005 330.0 431.070007 130.0 447.079102 380.0 448.087006 130.0 551.124023 1100.0 551.622925 440.0 552.123901 280.0 552.616028 110.0 555.080811 270.0 556.087097 120.0 567.101379 800.0 568.104126 320.0 569.110229 100.0 571.053589 110.0 573.098694 190.0 585.111206 2500.0 586.117188 850.0 587.119324 210.0 589.058472 91.0 591.09967 380.0 603.122681 220.0 604.128479 100.0 622.030273 300.0 747.145081 2300.0 748.148682 690.0 749.153625 270.0 750.146423 91.0 751.13623 92.0 763.118774 170.0 END IONS BEGIN IONS PEPMASS=697.526 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based on: CCMSLIB00000223894] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489786 SCANS=2501 86.097504 670.0 146.981293 3400.0 147.983002 90.0 164.990997 170.0 184.074005 2300.0 185.078506 160.0 335.265686 180.0 474.464111 610.0 475.472809 200.0 492.473694 500.0 493.479401 230.0 494.483704 93.0 514.459717 14000.0 515.463318 5400.0 516.465881 680.0 638.285828 120.0 638.344971 290.0 638.452515 14000.0 639.454773 5300.0 640.456116 1100.0 641.462708 160.0 695.483582 700.0 696.493225 270.0 697.525391 7800.0 698.427917 110.0 698.528015 3200.0 699.532715 670.0 700.532715 120.0 END IONS BEGIN IONS PEPMASS=675.544 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489787 SCANS=2939 60.083401 1800.0 70.0662 97.0 71.0746 920.0 80.9748 190.0 81.071404 98.0 83.085098 340.0 86.097099 30000.0 87.100899 1600.0 95.0849 250.0 97.100899 370.0 98.949402 120.0 98.984497 5300.0 100.076302 93.0 104.1073 13000.0 105.110497 920.0 107.0877 110.0 109.101898 400.0 111.079903 160.0 111.1166 240.0 114.091499 230.0 116.995499 300.0 121.099602 270.0 123.117699 120.0 124.999802 62000.0 125.097099 240.0 125.1343 260.0 126.003899 1100.0 127.003197 500.0 128.106796 420.0 135.118698 510.0 137.133606 200.0 139.112305 200.0 142.122299 260.0 143.009903 1500.0 149.132797 310.0 153.127197 220.0 153.161896 94.0 156.139694 280.0 163.148499 270.0 166.0634 2600.0 167.0681 210.0 167.142303 120.0 170.1539 230.0 177.165298 230.0 181.1595 200.0 182.772705 97.0 182.977905 110.0 183.000397 140.0 183.069901 120.0 183.1008 150.0 183.145294 150.0 183.185196 180.0 183.223801 200.0 183.250397 190.0 183.310699 160.0 183.346405 130.0 183.373901 200.0 183.400406 300.0 183.437393 240.0 183.469406 170.0 183.494095 170.0 183.519394 170.0 183.548004 330.0 183.569901 260.0 183.6409 260.0 183.673294 370.0 183.691498 370.0 183.727005 300.0 183.745605 320.0 183.7957 320.0 183.828506 350.0 183.904999 440.0 184.073593 1800000.0 184.162003 110.0 184.252594 24000.0 184.303497 13000.0 184.459 20000.0 184.512299 91.0 184.617798 11000.0 184.780106 800.0 184.912796 600.0 184.9534 180.0 185.076508 170000.0 185.252594 520.0 185.441696 140.0 185.789307 100.0 185.918198 95.0 185.939102 120.0 186.078293 23000.0 186.180496 120.0 186.203705 140.0 186.257095 270.0 186.291 230.0 186.355804 230.0 186.377594 360.0 186.4254 380.0 186.483398 350.0 186.503693 330.0 186.537003 400.0 186.582199 640.0 186.606003 480.0 186.6586 260.0 186.687897 210.0 186.7659 97.0 187.080704 830.0 191.182495 270.0 195.172699 190.0 198.184692 290.0 208.2061 5400.0 209.208893 990.0 212.200195 290.0 219.212708 140.0 222.218094 140.0 226.218903 280.0 236.238297 340.0 237.220093 110.0 240.234497 260.0 247.245895 110.0 254.248199 230.0 261.257111 97.0 268.268097 120.0 282.277802 190.0 284.29599 210.0 296.295807 180.0 303.305206 1300.0 304.310303 280.0 308.295593 690.0 309.299408 140.0 321.314911 2700.0 322.319885 800.0 338.34201 12000.0 339.346313 2900.0 340.3479 340.0 359.254089 110.0 391.272614 180.0 409.283691 410.0 450.329498 110.0 474.46579 3800.0 475.470886 1400.0 476.47171 170.0 492.478394 1100.0 493.480194 550.0 494.48111 110.0 598.459778 1500.0 599.461487 460.0 600.457214 110.0 657.53302 7900.0 658.53717 4000.0 659.532776 710.0 675.543823 50000.0 675.923279 110.0 676.379395 160.0 676.547485 21000.0 677.550171 4700.0 678.549377 390.0 END IONS BEGIN IONS PEPMASS=329.27 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based on: CCMSLIB00000223894] [M-H2O+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489788 SCANS=4625 82.066002 260.0 86.097801 370.0 96.0821 150.0 98.983704 120.0 104.109001 150.0 125.0 2400.0 143.012802 140.0 184.073303 11000.0 185.076706 530.0 186.073898 150.0 208.206406 6900.0 209.209106 990.0 236.237503 470.0 237.241592 110.0 284.295898 530.0 285.2966 170.0 END IONS BEGIN IONS PEPMASS=459.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00164319-09![(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C4=CC(O)=C(O)C(O)=C4 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489789 SCANS=13005 68.997803 130.0 79.017998 92.0 83.050102 110.0 93.0345 210.0 95.050201 170.0 97.0289 280.0 107.014397 140.0 107.051598 180.0 111.006203 720.0 111.044403 1200.0 112.048798 160.0 117.034302 95.0 121.028 2500.0 122.033699 110.0 123.043701 4300.0 124.046898 160.0 125.022003 420.0 127.0364 500.0 131.050797 130.0 133.028198 530.0 135.042297 570.0 136.047806 150.0 138.879593 150.0 138.920807 140.0 139.038193 400000.0 139.103195 110.0 139.120804 140.0 139.142502 100.0 139.194305 280.0 139.233597 99.0 139.250793 99.0 140.041504 33000.0 140.162094 93.0 140.180496 120.0 141.043396 3300.0 141.169693 120.0 142.043198 130.0 143.0336 1000.0 144.0392 120.0 145.0298 120.0 149.059097 190.0 151.037994 31000.0 152.041107 3200.0 152.954803 120.0 153.017593 49000.0 154.020401 4200.0 155.022995 400.0 159.0448 440.0 161.059906 250.0 163.038406 13000.0 164.041901 1500.0 165.047897 110.0 167.031601 310.0 169.048904 2400.0 170.051102 170.0 173.058807 150.0 177.052902 910.0 178.057098 96.0 179.032104 430.0 179.069199 1800.0 180.073196 260.0 181.047699 6800.0 182.0504 590.0 185.055695 97.0 187.037796 470.0 195.064194 1200.0 196.066498 140.0 197.059204 240.0 201.055893 290.0 203.068405 200.0 205.048004 5600.0 206.0504 630.0 215.065308 180.0 219.063507 280.0 221.076996 190.0 223.058899 1300.0 224.063705 130.0 225.058197 140.0 229.048706 770.0 241.039093 120.0 243.062698 350.0 244.066696 110.0 245.039093 120.0 247.058197 980.0 248.062698 200.0 253.048798 130.0 261.041504 180.0 261.070312 180.0 263.05069 140.0 265.068695 220.0 271.057587 900.0 272.064087 170.0 274.045685 150.0 275.052002 220.0 277.069489 140.0 287.053986 98.0 289.068787 8900.0 290.071289 1600.0 291.05011 200.0 291.0755 180.0 293.063293 110.0 307.080292 1100.0 308.085114 150.0 321.056 240.0 END IONS BEGIN IONS PEPMASS=478.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00164319-09![(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate [IIN-based on: CCMSLIB00000848160] [2M+Ca]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C4=CC(O)=C(O)C(O)=C4 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489790 SCANS=13075 111.0075 140.0 139.037903 4200.0 140.043304 270.0 151.039307 460.0 153.016495 430.0 163.037506 460.0 179.068695 230.0 181.048996 91.0 190.963501 93.0 205.0466 290.0 208.970703 160.0 213.005295 190.0 218.997192 120.0 226.982193 360.0 231.014206 190.0 244.9944 240.0 255.0168 130.0 263.007385 230.0 271.059692 160.0 279.023895 95.0 289.069611 690.0 290.074585 150.0 319.044708 250.0 327.025787 110.0 345.023193 270.0 363.039307 530.0 364.042389 110.0 381.049896 370.0 383.022705 110.0 481.071808 310.0 482.078705 95.0 515.05658 91.0 END IONS BEGIN IONS PEPMASS=481.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00164319-09![(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate [IIN-based on: CCMSLIB00000848160] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C4=CC(O)=C(O)C(O)=C4 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489791 SCANS=13070 139.0383 1600.0 140.042603 180.0 151.037003 140.0 153.018097 190.0 163.037994 290.0 179.072296 130.0 194.996597 100.0 205.045898 170.0 208.974304 310.0 213.002899 140.0 226.983994 280.0 237.006607 220.0 244.994293 260.0 255.020493 210.0 263.006104 150.0 289.071899 420.0 290.072906 140.0 327.010803 130.0 345.025909 170.0 363.037109 270.0 377.019196 140.0 381.045593 320.0 481.068115 510.0 482.074493 230.0 END IONS BEGIN IONS PEPMASS=498.289 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003139053] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489792 SCANS=5848 81.071098 220.0 91.053902 190.0 93.070702 230.0 95.084999 470.0 105.069901 620.0 107.085403 770.0 108.011002 190.0 108.088303 120.0 109.100899 350.0 111.082298 93.0 117.068901 170.0 119.0858 630.0 120.088097 120.0 121.101402 530.0 123.079498 330.0 123.115898 300.0 125.098 190.0 126.021599 8900.0 127.022797 360.0 128.019104 240.0 131.085297 690.0 133.100998 1100.0 134.104599 99.0 135.115494 680.0 136.118103 120.0 137.094406 220.0 137.130707 93.0 143.085007 560.0 144.088898 150.0 145.100494 1200.0 146.106903 93.0 147.082901 91.0 147.115097 1600.0 148.123093 150.0 149.0979 270.0 149.132996 360.0 151.1091 180.0 155.086502 310.0 157.099304 1300.0 158.104294 140.0 159.116196 3000.0 160.121902 320.0 161.131699 1000.0 162.135101 100.0 163.111496 360.0 163.1465 260.0 164.035599 160.0 169.100098 550.0 171.117004 930.0 172.118805 200.0 173.094803 180.0 173.131699 750.0 174.134705 170.0 175.112 520.0 175.146103 570.0 177.127396 460.0 180.031494 300.0 181.098007 100.0 183.115707 1100.0 184.121002 230.0 185.0979 510.0 185.132401 1900.0 186.099304 140.0 186.132797 240.0 187.110901 290.0 187.147705 700.0 188.150208 130.0 189.126694 480.0 189.161697 510.0 191.144196 130.0 192.067093 94.0 195.117004 180.0 197.130402 560.0 198.133804 110.0 199.108505 220.0 199.147797 3600.0 200.150406 840.0 201.130402 150.0 201.163101 890.0 202.170502 140.0 203.141205 240.0 203.176804 130.0 206.050201 110.0 208.063095 5400.0 209.063293 560.0 209.131699 3500.0 210.058197 340.0 210.134003 670.0 211.147095 1800.0 212.150803 420.0 213.163406 4000.0 214.167297 700.0 215.1427 460.0 215.179199 1200.0 216.182297 140.0 217.159607 320.0 222.079895 520.0 223.148499 610.0 224.149796 140.0 225.162994 1500.0 226.168304 400.0 227.142303 6000.0 227.178696 2100.0 228.1465 1000.0 228.183105 480.0 229.1577 1500.0 230.162094 310.0 231.175095 710.0 233.188202 130.0 234.079605 630.0 235.1492 150.0 236.096497 110.0 236.150101 110.0 237.163498 630.0 238.169403 130.0 239.177994 550.0 240.182404 120.0 241.157104 1100.0 241.195908 1400.0 242.1604 260.0 242.197495 320.0 243.175095 1200.0 244.175598 290.0 245.189194 240.0 246.081207 180.0 246.195496 92.0 248.093597 900.0 249.162796 300.0 250.112396 290.0 251.179398 300.0 252.184097 140.0 253.193405 410.0 254.199402 150.0 255.174194 800.0 255.207504 290.0 257.187714 100.0 258.197205 140.0 260.091003 200.0 262.108704 690.0 263.110596 110.0 263.181213 260.0 264.181793 150.0 265.190399 240.0 267.170502 230.0 267.208008 110.0 269.188202 300.0 274.109314 380.0 276.128113 170.0 277.19339 450.0 278.197205 130.0 279.210602 150.0 281.192596 430.0 281.222198 340.0 282.197113 110.0 283.20871 200.0 283.239105 180.0 288.127411 160.0 291.210114 160.0 293.224609 710.0 294.229706 310.0 295.206604 710.0 295.241486 1500.0 296.207703 250.0 296.24411 500.0 298.118896 96.0 300.127808 380.0 302.13739 170.0 309.225006 270.0 309.2565 770.0 310.260712 370.0 313.213501 130.0 314.143188 400.0 315.147308 150.0 316.154694 180.0 317.222107 100.0 319.241608 6200.0 320.24469 2000.0 321.246002 180.0 328.1586 320.0 337.252289 15000.0 338.254913 4200.0 339.263611 670.0 340.158813 290.0 341.166107 91.0 342.172791 190.0 352.156494 1200.0 353.165985 190.0 354.172089 880.0 355.177612 220.0 355.264191 410.0 356.188995 270.0 356.265503 170.0 366.174408 490.0 368.187988 820.0 369.18869 160.0 380.184113 240.0 406.210114 120.0 408.220398 310.0 420.2164 170.0 444.248505 100.0 462.144104 130.0 462.266998 21000.0 463.269989 6200.0 464.270203 2000.0 465.264893 250.0 480.226013 100.0 480.279694 870.0 481.280487 330.0 END IONS BEGIN IONS PEPMASS=480.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003139053] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489793 SCANS=5868 93.072701 91.0 95.086098 140.0 105.070602 460.0 107.0858 590.0 108.013298 90.0 109.100304 270.0 119.084801 380.0 121.1008 310.0 123.116203 180.0 125.097702 130.0 126.021599 4300.0 127.024002 130.0 128.017395 190.0 131.0849 560.0 133.101105 430.0 135.117096 350.0 137.095703 150.0 143.084793 460.0 145.100204 680.0 146.105499 98.0 147.115906 950.0 149.095306 150.0 149.130707 130.0 155.085602 140.0 157.100006 620.0 159.116196 1200.0 160.117706 270.0 161.130096 460.0 163.109406 130.0 163.144104 96.0 169.100998 340.0 171.114502 570.0 173.091904 120.0 173.132004 390.0 175.111801 250.0 175.146698 180.0 177.127701 180.0 180.031601 170.0 183.115295 460.0 185.096802 390.0 185.132706 950.0 186.095093 93.0 186.130203 120.0 187.110001 170.0 187.148697 410.0 189.124802 230.0 189.161896 180.0 191.142303 260.0 194.049805 130.0 196.126801 93.0 197.133698 330.0 198.134995 110.0 199.146698 1700.0 200.151901 270.0 201.129898 98.0 201.162399 460.0 203.144196 190.0 208.063705 2400.0 209.0681 310.0 209.132202 1500.0 210.060898 130.0 210.132904 210.0 211.116898 110.0 211.148499 840.0 212.1539 180.0 213.1241 97.0 213.1633 1300.0 214.166595 360.0 215.144699 220.0 215.179993 380.0 217.159302 210.0 222.076904 130.0 223.148102 230.0 225.162704 700.0 226.164307 140.0 227.142593 2600.0 227.178497 1300.0 228.146301 320.0 228.183502 200.0 229.158401 580.0 230.156693 200.0 231.173492 260.0 234.076599 200.0 235.146301 120.0 237.164001 190.0 239.177094 160.0 241.158997 460.0 241.195404 830.0 242.199905 91.0 243.174194 420.0 244.1754 160.0 245.182495 160.0 248.093903 350.0 249.163193 110.0 251.176804 140.0 253.157104 110.0 255.173996 230.0 255.208801 170.0 260.093811 120.0 262.113312 280.0 264.186005 98.0 268.179199 92.0 269.187195 100.0 274.107697 100.0 276.127594 110.0 277.197601 150.0 279.209198 120.0 281.186615 200.0 288.128693 150.0 293.227905 310.0 295.204712 300.0 295.242706 430.0 296.244904 130.0 300.126007 160.0 302.140686 220.0 309.257996 390.0 310.255402 120.0 313.253204 100.0 314.142212 240.0 316.162415 100.0 319.242889 2200.0 320.24649 690.0 321.253693 140.0 328.160797 91.0 337.252197 4800.0 338.255493 1400.0 339.264313 300.0 342.169403 93.0 352.159302 260.0 353.165985 100.0 354.1698 220.0 355.182007 110.0 355.262909 440.0 356.184509 140.0 356.267914 110.0 368.187714 340.0 369.192993 92.0 370.190094 100.0 408.222595 110.0 444.256287 120.0 462.141693 98.0 462.266388 6100.0 463.272003 2000.0 464.272614 530.0 465.277191 190.0 480.278015 330.0 481.285889 210.0 END IONS BEGIN IONS PEPMASS=533.326 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003139053] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489794 SCANS=5901 105.065903 110.0 107.083702 300.0 109.101501 120.0 119.084702 260.0 126.021103 2300.0 131.082596 120.0 135.115707 180.0 145.101501 190.0 147.115494 200.0 148.003403 1600.0 151.106903 100.0 157.100494 270.0 159.116104 660.0 160.120407 110.0 161.132706 380.0 164.036804 110.0 171.117706 170.0 173.133301 180.0 175.107803 110.0 175.149796 190.0 183.116806 150.0 185.091904 120.0 185.136093 330.0 187.147507 160.0 189.126495 120.0 197.133301 91.0 199.146194 1000.0 201.159103 130.0 208.063599 1600.0 209.066696 180.0 209.132294 900.0 210.060898 110.0 210.136505 200.0 211.147797 260.0 213.1651 930.0 214.165497 150.0 215.174194 280.0 223.146103 160.0 225.163696 420.0 227.143494 1800.0 227.179199 820.0 228.1436 380.0 229.1577 450.0 230.160995 94.0 231.172607 190.0 234.080704 120.0 237.160904 110.0 239.178207 120.0 241.154495 200.0 241.193695 560.0 243.172195 270.0 248.094894 210.0 255.173798 160.0 260.095612 94.0 262.110504 250.0 274.102692 130.0 277.193787 130.0 288.118103 95.0 293.224487 220.0 294.230499 100.0 295.207397 210.0 295.240387 330.0 300.125214 170.0 302.14151 140.0 309.258789 210.0 314.137512 92.0 316.157715 100.0 319.241608 2500.0 320.247711 470.0 321.248505 120.0 328.153992 95.0 337.252014 8300.0 338.25531 2400.0 339.259186 370.0 352.157715 430.0 353.160797 230.0 354.169403 500.0 355.177887 110.0 355.265289 270.0 356.188812 100.0 359.238098 230.0 366.175415 220.0 368.187012 420.0 377.247498 130.0 380.185486 96.0 395.2547 450.0 406.312592 110.0 408.214691 130.0 413.267609 900.0 420.223511 120.0 462.267487 23000.0 463.270111 6700.0 464.269287 1700.0 465.272095 250.0 480.190399 110.0 480.276093 3300.0 481.280212 1000.0 481.743713 270.0 482.275909 240.0 484.25 1300.0 498.283813 580.0 499.293213 290.0 500.214508 1800.0 501.220215 570.0 502.258911 820.0 503.265686 90.0 516.300781 210.0 518.225525 1200.0 519.229675 360.0 520.269226 620.0 531.327881 330.0 532.325684 110.0 536.236511 2300.0 537.235229 700.0 538.241028 300.0 538.279114 210.0 554.246887 2400.0 555.251892 800.0 556.259277 200.0 572.25647 180.0 END IONS BEGIN IONS PEPMASS=516.299 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=Gauglitz_food_subset_FT_IIN_workshop.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489795 SCANS=5843 67.056198 110.0 79.055199 380.0 81.070999 1000.0 83.086098 310.0 85.066002 430.0 91.054901 420.0 92.058502 100.0 93.070099 990.0 94.073898 110.0 95.048203 110.0 95.085899 1900.0 96.089996 290.0 97.064301 170.0 97.099899 330.0 99.080803 110.0 105.069901 2400.0 106.072899 210.0 107.085197 3800.0 108.010803 910.0 108.0886 250.0 109.065697 270.0 109.101097 2400.0 110.07 94.0 110.105301 180.0 111.0811 330.0 111.117104 110.0 117.070503 740.0 118.073601 91.0 119.085602 4900.0 120.0886 420.0 121.065498 350.0 121.1008 3600.0 122.1035 310.0 123.080704 1700.0 123.116402 1500.0 124.084702 270.0 124.118301 160.0 125.096603 700.0 126.021599 50000.0 126.098503 130.0 127.024101 2000.0 128.018494 2100.0 129.068604 420.0 130.074295 99.0 131.085693 2900.0 132.089096 270.0 133.1008 4700.0 134.104004 640.0 135.081299 740.0 135.116592 3400.0 136.084702 90.0 136.119202 410.0 137.095398 1100.0 137.130402 170.0 139.110001 240.0 142.075302 130.0 143.084503 2600.0 144.032501 190.0 144.088593 420.0 145.100494 7100.0 146.104507 970.0 147.0811 330.0 147.116196 6800.0 148.121201 760.0 149.096207 2000.0 149.132004 1800.0 150.019699 120.0 150.098099 180.0 150.135696 310.0 151.110794 710.0 151.999298 190.0 153.1297 96.0 155.083694 1000.0 156.091003 230.0 157.101196 5600.0 158.104996 950.0 159.084595 420.0 159.116592 12000.0 160.1203 1600.0 161.0961 680.0 161.132401 6200.0 162.135895 790.0 163.112503 1300.0 163.1492 1100.0 164.037292 1600.0 164.114304 200.0 165.041397 110.0 165.128494 410.0 166.031403 160.0 167.078094 120.0 168.032196 120.0 169.1008 2100.0 170.104294 460.0 171.116699 4900.0 172.119904 810.0 173.097107 610.0 173.132095 4400.0 174.136307 640.0 175.111404 3200.0 175.148499 3000.0 176.115494 530.0 176.153305 600.0 177.128403 2000.0 177.166 170.0 178.1306 190.0 179.142303 120.0 180.032394 1300.0 181.039597 97.0 181.100296 390.0 182.102798 140.0 183.065598 100.0 183.116394 5300.0 184.121002 790.0 185.096802 2700.0 185.132599 9200.0 186.100403 340.0 186.135895 1300.0 187.111694 2000.0 187.147598 4000.0 188.117706 280.0 188.151703 660.0 189.127106 2700.0 189.163101 2100.0 190.0616 90.0 190.130295 390.0 190.1642 300.0 191.1427 740.0 191.174698 140.0 192.069305 140.0 192.144196 120.0 193.123093 190.0 193.157501 120.0 194.047302 730.0 194.112396 150.0 195.116699 1200.0 196.121902 270.0 197.089996 120.0 197.132706 4700.0 198.135406 830.0 199.147903 20000.0 200.151901 3600.0 201.126297 560.0 201.163498 4800.0 202.132599 150.0 202.165604 910.0 203.141907 1300.0 203.178696 460.0 204.144394 270.0 205.160004 370.0 206.047302 640.0 206.084396 150.0 207.116898 200.0 207.991699 140.0 208.063599 33000.0 209.066101 3500.0 209.132294 21000.0 210.059692 1700.0 210.135406 4000.0 211.066605 150.0 211.1474 10000.0 212.150497 1800.0 213.163101 22000.0 214.133698 370.0 214.166901 4000.0 215.143295 2300.0 215.179092 4000.0 216.145004 490.0 216.182007 560.0 217.158401 1200.0 218.161102 210.0 219.1716 250.0 220.065506 210.0 221.131393 290.0 222.079803 1800.0 223.084793 240.0 223.1474 4100.0 224.148804 800.0 225.163498 7800.0 226.167206 1400.0 227.143005 40000.0 227.179199 16000.0 228.146103 7200.0 228.181396 3600.0 229.157806 8000.0 229.1922 780.0 230.162201 1300.0 231.174194 1800.0 232.176102 330.0 233.190308 120.0 234.079407 3100.0 235.085297 470.0 235.147293 830.0 236.093903 890.0 236.146805 110.0 237.100006 150.0 237.162994 3400.0 238.166306 700.0 239.179001 3200.0 240.148102 97.0 240.182404 600.0 241.158493 5400.0 241.195099 10000.0 242.163101 1200.0 242.197495 2300.0 243.173996 5700.0 244.177399 1200.0 245.155807 400.0 245.190201 1100.0 246.0811 680.0 246.191193 210.0 247.078796 110.0 248.094894 6500.0 249.096298 760.0 249.164902 1300.0 250.108307 1100.0 250.166595 410.0 251.103699 93.0 251.179092 1400.0 252.182007 420.0 253.158905 1100.0 253.195297 1800.0 254.162994 150.0 254.200897 1400.0 255.173996 4700.0 255.210495 1800.0 256.175812 910.0 256.215302 480.0 257.190002 790.0 258.195312 210.0 259.171906 110.0 259.202087 130.0 260.093414 1800.0 261.097687 160.0 262.110687 3800.0 263.114685 650.0 263.179199 2100.0 264.119293 170.0 264.183411 680.0 265.133392 94.0 265.194397 1400.0 266.199097 370.0 267.174591 1000.0 267.210693 670.0 268.179199 340.0 268.211914 220.0 269.188507 1200.0 270.193298 160.0 271.206604 270.0 272.097992 180.0 273.183411 90.0 274.111389 2500.0 275.116089 550.0 276.074585 95.0 276.123413 840.0 277.128998 340.0 277.194305 1800.0 278.130402 100.0 278.199585 650.0 279.2099 1100.0 280.212402 410.0 281.190002 2200.0 281.224487 1300.0 282.190613 480.0 282.230408 330.0 283.205994 1400.0 283.241699 970.0 284.206085 260.0 284.249908 200.0 286.112305 540.0 287.114807 140.0 288.126099 1400.0 289.132599 270.0 290.143097 360.0 291.209503 820.0 292.213989 230.0 293.225586 4500.0 294.229614 1300.0 295.208191 4700.0 295.241302 8400.0 296.210205 1400.0 296.2453 2000.0 297.213898 210.0 297.249512 230.0 298.110291 110.0 299.201508 140.0 300.127014 2500.0 301.126892 510.0 302.141113 1900.0 303.140991 400.0 304.159698 280.0 304.2164 150.0 307.239288 110.0 309.258209 5000.0 310.229401 360.0 310.260315 1300.0 311.270386 94.0 312.12851 420.0 313.127686 90.0 314.142303 2300.0 315.144287 410.0 316.158508 880.0 317.16391 240.0 318.178406 130.0 319.242096 42000.0 320.245392 12000.0 321.248596 1500.0 326.148987 250.0 328.157806 1600.0 329.158997 420.0 330.167511 310.0 332.188995 230.0 334.146301 140.0 335.238312 96.0 336.264709 96.0 337.252686 110000.0 337.336395 120.0 337.731415 93.0 338.144409 210.0 338.256012 32000.0 339.259186 3900.0 340.157196 1700.0 340.266205 350.0 341.162598 480.0 342.174408 1100.0 343.177094 440.0 344.191498 200.0 352.157288 7200.0 353.161499 1600.0 354.171997 4700.0 355.175995 1300.0 355.264191 2700.0 356.185791 1100.0 356.265503 910.0 357.187988 180.0 357.271393 90.0 358.190308 140.0 366.172791 1400.0 367.174591 490.0 368.189087 4900.0 369.19339 980.0 370.197693 340.0 373.275513 97.0 378.17511 230.0 380.190887 1000.0 381.18689 210.0 382.206512 1000.0 383.209503 230.0 392.186707 310.0 393.189514 120.0 394.205688 540.0 396.223694 270.0 397.223785 120.0 406.204193 830.0 407.212585 330.0 408.217987 1800.0 409.220795 560.0 410.221893 140.0 420.22049 1900.0 421.228088 580.0 422.222595 140.0 434.238403 180.0 444.256897 1200.0 445.262207 500.0 446.265686 140.0 461.825012 130.0 461.909485 110.0 462.017609 120.0 462.081604 270.0 462.2677 180000.0 462.564301 270.0 462.781006 130.0 462.908295 140.0 463.045288 150.0 463.088715 110.0 463.270996 58000.0 463.59259 91.0 464.269501 15000.0 465.202789 120.0 465.269714 2300.0 466.272491 190.0 480.278503 8300.0 481.280487 2800.0 482.279694 760.0 483.28241 110.0 498.286713 760.0 499.292786 250.0 516.299011 95.0 END IONS BEGIN IONS PEPMASS=531.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB000841 Daidzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one [IIN-based on: CCMSLIB00000222039] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O INCHI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489796 SCANS=7660 199.077301 96.0 213.167099 110.0 215.141998 110.0 227.176407 130.0 255.064896 970.0 256.062592 280.0 274.043091 410.0 274.178894 84.0 274.542694 210.0 277.046997 21000.0 277.462006 80.0 278.050293 2600.0 279.049194 380.0 283.053101 120.0 283.544586 140.0 292.98761 81.0 293.015015 340.0 295.057098 710.0 312.021698 100.0 318.0737 130.0 319.242798 97.0 329.031311 760.0 331.033386 94.0 333.033905 86.0 337.252411 96.0 347.042389 120.0 401.071991 90.0 462.266602 220.0 516.231079 81.0 548.067322 96.0 END IONS BEGIN IONS PEPMASS=277.047 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB000841 Daidzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one [IIN-based on: CCMSLIB00000222039] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O INCHI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489797 SCANS=7661 139.999405 110.0 143.087997 150.0 166.082901 100.0 188.903 80.0 199.076004 110.0 219.554306 88.0 233.132401 120.0 255.065094 230.0 END IONS BEGIN IONS PEPMASS=255.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Massbank:PB000841 Daidzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O INCHI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489798 SCANS=1673 95.0504 490.0 96.021004 95.0 103.055298 180.0 105.033501 680.0 107.049896 840.0 109.0308 130.0 111.045898 550.0 115.054703 390.0 118.041702 240.0 119.0495 2700.0 120.054298 200.0 121.0299 910.0 121.066399 85.0 123.044296 760.0 127.039398 120.0 128.062805 2700.0 129.070206 3200.0 130.071396 230.0 131.048599 1200.0 131.084793 510.0 132.0504 190.0 133.027496 1700.0 134.035599 1100.0 135.042694 310.0 136.049698 85.0 137.023102 24000.0 138.026596 2000.0 139.025497 190.0 141.070694 850.0 142.0849 81.0 143.045807 170.0 143.085205 2200.0 144.057907 210.0 144.090698 300.0 145.028397 4900.0 145.063293 320.0 146.0327 390.0 147.041397 110.0 148.045395 110.0 149.023804 2900.0 150.026993 290.0 151.038803 120.0 152.062607 3300.0 153.070206 8500.0 154.0728 1100.0 155.032593 230.0 155.058105 500.0 155.082993 260.0 156.059296 130.0 157.064499 4700.0 158.068298 460.0 159.045105 280.0 159.078094 340.0 161.016602 81.0 162.023895 110.0 163.038696 390.0 165.069107 520.0 166.071899 85.0 167.033096 570.0 168.056793 360.0 169.064102 1200.0 170.069901 320.0 171.046799 350.0 171.080399 6300.0 172.049606 150.0 172.085907 600.0 173.089706 80.0 175.038498 250.0 179.059296 170.0 180.055298 110.0 181.064499 19000.0 182.068802 4500.0 183.077103 380.0 184.052505 2800.0 184.082794 190.0 185.058807 1600.0 186.062393 130.0 187.038101 80.0 187.073303 190.0 188.089203 100.0 193.053894 360.0 194.074799 81.0 195.042694 160.0 197.059296 2300.0 198.066803 1600.0 199.075104 67000.0 199.127304 130.0 200.0793 7900.0 201.0513 140.0 201.080704 540.0 207.030701 94.0 209.065704 4000.0 210.067093 2300.0 211.074097 1700.0 212.046402 460.0 212.082306 250.0 213.053207 700.0 214.057297 240.0 215.141602 83.0 225.053207 230.0 226.062195 1200.0 227.070099 34000.0 228.074203 5000.0 229.078705 550.0 237.054398 14000.0 238.057205 2200.0 239.029297 90.0 239.059494 99.0 253.846695 95.0 254.219406 100.0 255.065094 210000.0 255.171204 88.0 255.207108 88.0 255.356293 80.0 256.068604 39000.0 257.071686 3400.0 257.551697 87.0 END IONS BEGIN IONS PEPMASS=538.282 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489799 SCANS=1203 107.085197 100.0 126.022797 200.0 130.978699 120.0 131.0849 170.0 135.122101 110.0 143.0896 83.0 145.099792 150.0 147.114502 100.0 148.004105 15000.0 149.006805 390.0 150.001297 620.0 159.117096 170.0 161.132996 84.0 162.1297 83.0 163.111801 83.0 166.018204 92.0 171.116104 120.0 173.129303 93.0 185.131393 110.0 187.113907 92.0 189.130096 210.0 189.166504 100.0 199.149704 86.0 203.141495 180.0 204.145905 140.0 208.065002 370.0 209.133194 130.0 210.132507 110.0 211.147293 290.0 212.151596 120.0 213.1633 170.0 214.173294 98.0 215.188797 99.0 223.149094 84.0 225.164597 120.0 227.141098 460.0 227.180801 350.0 228.150803 150.0 229.160706 110.0 230.044205 180.0 234.081802 140.0 241.1577 190.0 243.173904 150.0 255.173492 210.0 283.204102 130.0 288.124298 100.0 293.2258 110.0 294.23291 85.0 295.202789 270.0 295.236511 200.0 296.090302 98.0 296.213196 120.0 297.218994 150.0 309.260498 80.0 319.242188 520.0 320.245789 410.0 336.122589 160.0 337.253113 1900.0 338.141602 140.0 338.258514 360.0 339.263794 180.0 352.15799 81.0 354.171204 180.0 359.23349 1200.0 360.237 450.0 364.139404 120.0 371.257904 84.0 376.154785 120.0 377.244293 1300.0 378.248688 400.0 380.193695 85.0 395.255493 1300.0 396.257996 410.0 413.265503 5400.0 414.265015 720.0 415.264008 190.0 462.269196 1800.0 463.270691 700.0 464.269012 360.0 465.269196 210.0 466.232788 220.0 480.27301 88.0 484.248993 9500.0 485.254211 2200.0 486.254211 630.0 500.211914 1200.0 501.213501 640.0 502.257996 3200.0 503.212006 110.0 503.26239 980.0 504.264313 210.0 506.238495 85.0 518.221375 1100.0 519.22467 460.0 520.271118 2100.0 521.271423 410.0 522.226624 99.0 522.269714 150.0 524.244812 160.0 536.231628 2000.0 537.23999 760.0 538.277222 790.0 539.281311 180.0 542.260376 82.0 554.245605 760.0 555.263916 230.0 556.244324 250.0 560.261475 250.0 561.267212 86.0 572.26532 380.0 573.25177 180.0 END IONS BEGIN IONS PEPMASS=480.277 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489800 SCANS=903 95.084 510.0 105.071297 480.0 106.072998 100.0 107.086899 1300.0 108.009499 270.0 109.067596 94.0 109.099998 410.0 110.104301 110.0 111.080902 130.0 117.071503 250.0 119.086601 830.0 121.1008 840.0 123.115799 140.0 125.096802 99.0 126.022202 6300.0 127.025398 83.0 128.015305 220.0 129.070099 330.0 131.086304 840.0 133.102097 1300.0 134.106598 110.0 135.115005 540.0 137.095703 210.0 137.130707 87.0 143.085297 650.0 144.085907 210.0 145.099899 1000.0 146.102402 140.0 147.117203 1300.0 148.1194 130.0 149.097198 280.0 149.132202 250.0 151.112396 100.0 152.117493 92.0 153.0923 86.0 155.059296 95.0 155.0849 300.0 156.093399 190.0 157.101807 1500.0 158.104401 220.0 159.117203 2100.0 160.117798 260.0 161.133102 1300.0 163.111206 250.0 163.147003 170.0 164.035294 120.0 165.041 91.0 167.0896 98.0 169.102097 610.0 170.105103 160.0 171.082596 150.0 171.116699 1400.0 172.122803 440.0 173.096497 99.0 173.134796 680.0 175.112 540.0 175.145905 640.0 176.119202 87.0 177.128601 220.0 178.1241 130.0 179.102402 130.0 179.141296 100.0 180.033493 260.0 181.104507 96.0 182.110703 230.0 183.117493 1100.0 184.117401 120.0 185.098297 380.0 185.132004 2400.0 186.137802 480.0 187.069199 100.0 187.113693 490.0 187.147705 870.0 189.127106 520.0 189.162598 340.0 191.145401 170.0 192.070007 87.0 192.146896 130.0 193.104294 100.0 194.046799 380.0 195.115097 210.0 196.1259 250.0 197.132202 980.0 198.1362 120.0 199.149002 4900.0 200.150299 610.0 201.121796 260.0 201.164307 690.0 202.074905 86.0 202.167694 190.0 203.139297 270.0 203.181198 110.0 204.186005 80.0 206.053299 87.0 207.118301 94.0 208.063904 5800.0 209.067398 450.0 209.132797 4600.0 210.059494 150.0 210.135696 900.0 211.1474 2300.0 212.150497 270.0 213.129501 470.0 213.1633 4800.0 214.165894 1200.0 215.141205 300.0 215.178604 910.0 216.146698 180.0 216.180405 95.0 217.157898 300.0 218.164703 140.0 222.078796 440.0 222.133194 80.0 223.149002 910.0 224.149704 180.0 225.130707 120.0 225.164093 1600.0 226.166306 330.0 227.098206 80.0 227.1436 6500.0 227.179001 3300.0 228.145905 1200.0 228.181702 530.0 229.158798 1600.0 229.1931 170.0 230.161194 190.0 231.172195 540.0 232.178406 95.0 234.077301 390.0 235.149994 110.0 236.093307 130.0 237.168304 500.0 238.168304 93.0 239.179794 980.0 240.180893 130.0 241.158905 1600.0 241.195099 1600.0 242.159393 150.0 242.197403 320.0 243.173996 1200.0 244.175201 330.0 245.1866 220.0 246.0811 120.0 248.093094 690.0 249.1008 90.0 249.162994 430.0 250.106094 190.0 251.108902 87.0 251.177704 280.0 253.159103 150.0 253.194901 410.0 254.200699 220.0 255.173401 680.0 255.211899 240.0 256.178314 320.0 256.2117 87.0 257.189301 160.0 260.087097 150.0 261.093414 110.0 262.109589 840.0 263.11499 110.0 263.178894 620.0 264.182312 130.0 267.181305 240.0 267.211395 310.0 269.18811 340.0 270.189087 110.0 274.107513 360.0 275.123413 120.0 276.069092 84.0 276.118103 240.0 277.197388 310.0 279.215698 260.0 280.212097 110.0 281.189301 380.0 281.229797 370.0 282.188904 140.0 283.206604 320.0 283.241486 130.0 286.117493 200.0 288.126404 160.0 289.194305 140.0 290.212402 94.0 291.133911 86.0 291.207214 240.0 293.225708 950.0 295.206085 810.0 295.240601 1300.0 296.20639 230.0 296.246094 420.0 300.128387 240.0 301.129791 130.0 302.14679 140.0 308.158203 84.0 309.21701 270.0 309.257294 700.0 310.263489 170.0 312.13559 110.0 314.141693 220.0 319.240509 5000.0 320.245392 1500.0 321.247711 88.0 328.159393 87.0 330.176208 87.0 337.251404 9700.0 338.255402 2800.0 339.257385 340.0 340.154694 150.0 341.158997 91.0 342.165314 84.0 344.192688 88.0 352.157196 490.0 353.162201 87.0 354.172485 560.0 355.173187 150.0 355.264496 250.0 356.192902 130.0 356.265808 140.0 357.248413 81.0 366.172089 170.0 368.185913 800.0 369.195404 82.0 380.188385 130.0 406.203491 180.0 408.219788 140.0 420.222504 98.0 444.258789 150.0 462.266693 8600.0 463.269714 2800.0 464.268585 510.0 465.27301 140.0 480.275391 290.0 481.301514 95.0 END IONS BEGIN IONS PEPMASS=516.298 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based: Match] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489801 SCANS=1057 95.086197 2400.0 96.090401 210.0 97.066498 420.0 97.101799 190.0 99.079597 140.0 105.070099 4300.0 106.073196 480.0 107.086098 4900.0 108.012001 1600.0 108.088699 550.0 109.015999 110.0 109.065002 520.0 109.1008 2900.0 110.0075 120.0 110.068703 160.0 111.082298 160.0 117.069199 1000.0 118.077797 130.0 119.0858 6000.0 120.091904 220.0 121.063004 360.0 121.100998 4500.0 122.105202 260.0 123.080101 1400.0 123.116203 1400.0 124.003098 83.0 124.084297 160.0 125.096603 970.0 126.022003 56000.0 127.023499 1100.0 128.018204 2600.0 128.061905 270.0 129.025604 110.0 129.070099 540.0 131.085602 4800.0 132.090607 420.0 133.061798 97.0 133.100601 6100.0 134.104004 580.0 135.079803 960.0 135.117004 5400.0 136.081604 310.0 136.121399 490.0 137.095596 1300.0 137.1315 140.0 138.021698 92.0 138.102402 160.0 139.113007 360.0 141.069504 260.0 142.077103 230.0 143.085602 3700.0 144.031693 190.0 144.088699 860.0 145.059998 87.0 145.101303 12000.0 145.192505 87.0 146.105194 1300.0 147.081802 590.0 147.116898 11000.0 148.120407 740.0 149.095795 4300.0 149.132599 2700.0 150.102402 230.0 150.131699 220.0 151.111404 900.0 151.999695 320.0 152.111298 130.0 154.076904 110.0 155.085999 2000.0 156.089996 320.0 157.100906 8900.0 158.1026 1100.0 159.082108 200.0 159.117004 17000.0 160.120895 1700.0 161.096298 1000.0 161.131897 11000.0 162.098404 280.0 162.135803 1300.0 163.112 3400.0 163.148697 1200.0 164.037292 1700.0 164.1138 360.0 164.149796 350.0 165.126801 450.0 167.026199 88.0 168.030594 110.0 168.091293 130.0 169.101303 3800.0 170.106094 570.0 171.117706 7000.0 172.120407 1300.0 173.095505 650.0 173.132095 8800.0 174.095398 340.0 174.1362 860.0 175.111603 5100.0 175.148193 6900.0 176.117798 330.0 176.149704 1200.0 177.127594 3900.0 177.163498 540.0 178.050903 130.0 178.131607 240.0 179.086105 130.0 179.145401 190.0 180.032806 1700.0 180.141296 110.0 181.031601 140.0 181.100906 930.0 182.104202 200.0 183.116501 7500.0 184.1203 1500.0 185.096207 4000.0 185.132507 12000.0 186.101501 500.0 186.135101 2300.0 187.111603 4600.0 187.147095 6500.0 188.116302 640.0 188.151901 1000.0 189.126999 8200.0 189.163406 4200.0 190.128799 1400.0 190.167892 510.0 191.102295 110.0 191.143204 2700.0 192.031204 180.0 192.064697 110.0 192.088104 93.0 192.148407 310.0 193.102295 270.0 193.154404 130.0 194.047699 1100.0 194.101593 250.0 195.116501 2000.0 196.124802 620.0 197.132706 6600.0 198.136902 1300.0 199.113007 590.0 199.147995 27000.0 200.111603 120.0 200.151398 4100.0 201.128204 1600.0 201.163406 6500.0 202.128998 380.0 202.169205 580.0 203.142593 2700.0 203.179306 780.0 204.147095 310.0 204.187897 110.0 205.160004 470.0 206.047806 850.0 206.087296 170.0 206.163696 180.0 207.116898 630.0 208.063995 41000.0 208.123093 150.0 208.147995 87.0 209.066193 3100.0 209.132401 30000.0 210.060303 1300.0 210.135101 5100.0 211.147705 17000.0 212.151398 1700.0 213.126404 1400.0 213.163605 34000.0 214.132095 380.0 214.166901 5200.0 215.1436 3500.0 215.179306 6200.0 216.1465 320.0 216.182205 900.0 217.159302 1800.0 218.163803 370.0 219.180801 230.0 220.064697 130.0 220.094894 140.0 221.135406 370.0 222.079498 2600.0 222.137802 160.0 222.884201 85.0 223.079498 340.0 223.147705 12000.0 224.079895 280.0 224.151901 1900.0 225.163605 13000.0 226.166 2100.0 227.143005 47000.0 227.179504 24000.0 227.369202 120.0 228.146896 8400.0 228.182907 4600.0 229.158401 11000.0 230.0849 100.0 230.162903 1600.0 231.174194 1900.0 232.174698 270.0 233.186401 260.0 234.079193 4400.0 235.080795 200.0 235.147705 1300.0 236.091995 1700.0 236.150696 370.0 237.100906 190.0 237.163803 6700.0 238.167297 1100.0 239.143707 300.0 239.179901 7600.0 240.182693 1200.0 241.158401 12000.0 241.194595 18000.0 242.162292 1700.0 242.198502 2600.0 243.174103 7300.0 244.179199 1200.0 245.154099 370.0 245.190796 1700.0 246.080002 730.0 246.193695 290.0 247.078796 85.0 247.146606 91.0 247.169403 210.0 248.094803 5700.0 248.156799 160.0 249.100098 910.0 249.163605 3200.0 250.108902 1400.0 250.165695 830.0 251.117203 88.0 251.180298 3000.0 252.104996 87.0 252.182007 660.0 253.159393 1500.0 253.195007 3100.0 254.161194 400.0 254.200302 1300.0 255.173904 5500.0 255.208405 1600.0 256.176086 1200.0 256.213989 470.0 257.189392 1300.0 258.190491 86.0 259.206299 330.0 260.095612 3500.0 261.098694 500.0 262.109497 4200.0 262.17041 80.0 263.113586 430.0 263.17981 4400.0 264.125092 300.0 264.182098 1100.0 265.194397 3100.0 266.197906 590.0 267.174103 2300.0 267.212189 830.0 268.178894 300.0 269.188385 1100.0 270.13089 110.0 270.195404 110.0 271.203491 430.0 272.094696 420.0 273.098114 85.0 273.185089 130.0 274.111115 8100.0 275.113312 670.0 275.17511 82.0 276.124115 1500.0 276.189606 120.0 277.123108 250.0 277.196014 3800.0 278.138489 130.0 278.197601 1400.0 279.207703 1500.0 280.217712 370.0 281.188904 3600.0 281.225098 1600.0 282.192596 810.0 282.228485 150.0 283.205688 1900.0 283.241791 1100.0 284.088715 86.0 284.211212 390.0 284.247314 150.0 285.177887 82.0 285.22049 93.0 286.109406 690.0 287.112305 300.0 288.125488 3800.0 289.127594 640.0 290.143188 840.0 291.145203 120.0 291.208801 1200.0 292.216797 390.0 293.227112 5900.0 294.172913 80.0 294.231293 1700.0 295.205994 7000.0 295.241913 12000.0 296.140289 94.0 296.209686 1400.0 296.244812 3200.0 297.248901 380.0 298.112305 500.0 299.201691 81.0 299.234589 190.0 300.127502 4800.0 301.130096 690.0 302.140198 3000.0 303.147186 440.0 304.151093 510.0 304.219513 390.0 305.15921 81.0 305.218506 89.0 309.223907 1500.0 309.257507 6500.0 310.141602 81.0 310.260986 1500.0 311.23999 270.0 312.128906 800.0 313.126587 240.0 313.217804 200.0 313.249512 580.0 314.142212 6200.0 315.144012 880.0 316.157288 1500.0 317.1586 240.0 317.225891 190.0 318.177887 170.0 318.21579 100.0 319.033813 81.0 319.181305 130.0 319.241608 65000.0 319.367096 110.0 320.245392 14000.0 321.248291 2200.0 322.249695 120.0 326.143799 490.0 327.154205 150.0 327.262787 240.0 328.156799 2600.0 329.158203 340.0 330.177795 390.0 332.185913 160.0 334.156097 120.0 335.150696 110.0 335.236115 130.0 336.238586 100.0 337.1474 130.0 337.252289 130000.0 337.327606 110.0 337.519104 86.0 337.814087 110.0 338.143311 420.0 338.255493 32000.0 339.14209 170.0 339.258392 3000.0 340.156891 1500.0 340.262207 230.0 340.531891 100.0 341.157104 290.0 342.170898 1200.0 343.181885 290.0 344.187805 150.0 345.198303 130.0 348.159607 92.0 352.157196 5600.0 353.162506 1100.0 353.241302 120.0 354.172913 5000.0 354.252686 91.0 355.175812 740.0 355.262604 6600.0 356.187988 1000.0 356.265015 1500.0 357.193298 280.0 357.269409 220.0 358.196289 250.0 366.174194 2900.0 367.175995 730.0 368.191315 3900.0 369.193115 1200.0 370.203705 630.0 373.288208 200.0 378.178314 180.0 380.189514 980.0 381.191193 500.0 382.199799 830.0 383.211395 200.0 384.210693 200.0 392.1875 580.0 393.195007 130.0 394.205414 620.0 396.220093 420.0 406.202911 1300.0 407.212189 320.0 408.221588 2600.0 409.224091 430.0 410.221191 120.0 420.218201 2300.0 421.223297 610.0 422.233612 120.0 423.229797 110.0 434.234894 210.0 435.241608 97.0 436.252411 81.0 444.258087 1500.0 445.260803 380.0 446.258209 130.0 460.244812 260.0 461.123199 82.0 461.400513 83.0 461.707886 95.0 462.102295 140.0 462.26651 170000.0 462.658203 120.0 463.270508 46000.0 463.936493 120.0 464.26709 11000.0 465.269409 2200.0 466.2612 100.0 480.276611 6600.0 481.279907 1400.0 482.275787 390.0 483.277313 170.0 498.286407 370.0 499.294891 210.0 536.233276 170.0 END IONS BEGIN IONS PEPMASS=647.511 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to N-Lauroyl-D-erythro-sphingosylphosphorylcholine from NIST14 [IIN-based: Match] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC)O INCHI=InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489802 SCANS=704 104.107399 250.0 124.999199 1400.0 184.073196 46000.0 185.075897 2800.0 186.079605 390.0 264.273102 150.0 647.478088 150.0 647.512878 190.0 649.383728 99.0 END IONS BEGIN IONS PEPMASS=315.255 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to N-Lauroyl-D-erythro-sphingosylphosphorylcholine from NIST14 [IIN-based on: CCMSLIB00003135723] [M-H2O+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489803 SCANS=712 104.109703 86.0 184.074295 320.0 236.236099 120.0 264.269287 190.0 265.271606 160.0 END IONS BEGIN IONS PEPMASS=1294.02 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to N-Lauroyl-D-erythro-sphingosylphosphorylcholine from NIST14 [IIN-based on: CCMSLIB00003135723] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489804 SCANS=3376 98.984802 88.0 104.106903 560.0 124.999702 690.0 184.0728 92000.0 184.113998 98.0 184.137695 98.0 184.313599 81.0 185.075195 5200.0 186.078903 730.0 198.089096 580.0 269.15921 120.0 308.067688 180.0 367.136414 350.0 570.410095 94.0 610.416687 200.0 629.495789 820.0 630.498291 410.0 647.511414 35000.0 647.734924 84.0 647.764771 100.0 648.514221 15000.0 649.518677 2500.0 650.518921 230.0 661.528076 600.0 662.529419 170.0 669.488281 740.0 670.496521 280.0 732.608215 150.0 733.598389 110.0 750.606018 130.0 751.599487 81.0 830.577393 2500.0 831.579529 1200.0 832.587402 280.0 1294.016724 7400.0 1295.020874 6500.0 1296.02063 2500.0 1297.019165 770.0 1297.983521 100.0 1298.046997 190.0 END IONS BEGIN IONS PEPMASS=669.494 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to N-Lauroyl-D-erythro-sphingosylphosphorylcholine from NIST14 [IIN-based on: CCMSLIB00003135723] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489805 SCANS=765 146.982498 900.0 224.201996 170.0 264.268707 93.0 369.866302 88.0 446.425415 97.0 447.442108 85.0 486.4263 2200.0 487.431885 650.0 488.430298 81.0 610.419006 910.0 611.425171 300.0 612.432678 160.0 622.021118 100.0 669.497314 360.0 670.497375 270.0 END IONS BEGIN IONS PEPMASS=324.26 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to N-Lauroyl-D-erythro-sphingosylphosphorylcholine from NIST14 [IIN-based on: CCMSLIB00003135723] [M+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489806 SCANS=3443 95.071098 110.0 95.085297 170.0 96.080597 460.0 98.984497 240.0 102.090302 88.0 104.1063 150.0 107.086098 130.0 109.100304 110.0 121.099998 330.0 125.000298 4500.0 135.119598 220.0 143.012604 230.0 151.145706 100.0 165.1633 140.0 168.175903 88.0 183.173294 130.0 184.072998 61000.0 184.327194 86.0 185.075806 4000.0 186.074997 530.0 198.226501 99.0 200.198898 1400.0 201.201706 290.0 208.208298 200.0 222.219894 320.0 225.102097 270.0 236.236298 2300.0 237.237 190.0 238.238297 84.0 264.268188 40000.0 265.271088 8800.0 266.274902 740.0 326.374786 160.0 388.252106 88.0 430.316498 160.0 431.304993 110.0 447.333496 210.0 END IONS BEGIN IONS PEPMASS=462.267 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489807 SCANS=443 95.084801 140.0 105.072098 340.0 107.085403 460.0 108.011597 160.0 108.089996 160.0 117.068802 250.0 119.084801 420.0 121.102097 450.0 123.114403 110.0 126.022102 2900.0 127.025703 110.0 128.019302 140.0 129.064606 81.0 131.085098 480.0 133.100906 600.0 135.0802 89.0 135.112396 210.0 143.084702 320.0 145.099701 550.0 146.102402 100.0 147.117203 660.0 148.117401 110.0 149.1315 270.0 157.101807 430.0 158.102707 230.0 159.117996 1000.0 160.119797 250.0 161.132996 320.0 162.140701 150.0 163.113998 200.0 164.037003 180.0 169.101807 250.0 171.118607 290.0 173.094406 140.0 173.132904 400.0 175.111099 250.0 175.152298 180.0 177.123505 240.0 181.098999 130.0 183.115601 350.0 184.123199 140.0 185.095398 320.0 185.132706 950.0 186.133499 170.0 187.111801 420.0 187.1474 270.0 189.131302 170.0 189.161194 180.0 191.145096 91.0 197.132599 340.0 199.1082 110.0 199.147797 2100.0 200.150696 450.0 201.1633 410.0 202.168701 130.0 203.143097 130.0 208.065094 2300.0 209.069397 250.0 209.132401 2200.0 210.056198 160.0 210.134399 410.0 211.149094 1200.0 213.126602 120.0 213.164398 1900.0 214.168701 350.0 215.1418 160.0 215.179993 450.0 221.133102 130.0 222.084396 180.0 223.150803 390.0 224.146606 110.0 225.163406 600.0 227.142502 2800.0 227.178696 680.0 228.1474 380.0 229.158401 660.0 231.178406 170.0 232.179199 140.0 234.076797 330.0 235.143707 120.0 237.161102 240.0 239.181198 590.0 241.159195 360.0 241.194901 670.0 242.203003 230.0 243.177704 420.0 245.185104 120.0 248.095703 300.0 249.162094 90.0 251.187805 190.0 253.193604 180.0 254.197998 190.0 255.173294 150.0 255.208496 180.0 260.101807 190.0 262.108795 330.0 263.113892 90.0 263.179596 230.0 264.120605 86.0 265.191193 180.0 269.182495 110.0 274.110596 130.0 277.190002 220.0 279.209412 120.0 281.184387 270.0 281.222809 180.0 282.201202 140.0 288.130493 170.0 291.210205 130.0 293.220795 380.0 295.201996 100.0 295.24411 570.0 296.249786 170.0 297.244598 88.0 309.221802 140.0 309.257904 470.0 314.135986 150.0 319.241608 2000.0 320.243896 700.0 321.253998 100.0 326.138885 82.0 337.251312 4200.0 338.25531 880.0 339.273987 90.0 352.162201 130.0 354.17569 210.0 368.191589 230.0 408.216095 130.0 462.268188 2600.0 463.269012 590.0 464.289703 92.0 END IONS BEGIN IONS PEPMASS=535.273 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [2M+Ca]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489808 SCANS=495 126.021797 1200.0 127.026703 180.0 133.100601 110.0 145.100906 95.0 148.003799 5800.0 149.105698 84.0 157.105194 120.0 159.115997 120.0 161.131195 230.0 185.132904 120.0 187.147995 150.0 199.1483 140.0 200.151001 93.0 201.160995 120.0 202.175003 180.0 208.063904 7600.0 209.065994 650.0 209.133698 400.0 210.066498 360.0 211.057495 97.0 211.155304 200.0 213.163895 750.0 214.166306 120.0 222.079102 180.0 223.145798 90.0 227.145493 470.0 227.180893 280.0 228.183304 98.0 230.046005 390.0 236.103302 92.0 241.155701 190.0 241.197205 170.0 243.177002 230.0 245.190903 130.0 248.0914 140.0 253.196396 96.0 255.168701 270.0 255.2099 260.0 256.212585 110.0 262.107788 320.0 263.178497 190.0 282.292206 86.0 288.122314 120.0 295.240509 180.0 309.214905 150.0 309.260406 100.0 310.220795 85.0 316.158508 92.0 319.23999 750.0 320.247498 380.0 337.251404 6900.0 338.25531 2300.0 339.250397 170.0 340.265991 110.0 352.161407 87.0 354.166901 87.0 355.260803 140.0 359.234314 510.0 360.241608 91.0 366.184814 98.0 368.192505 88.0 376.2612 170.0 377.243988 380.0 395.254486 1700.0 396.256989 450.0 413.265289 5800.0 414.270111 550.0 420.217712 89.0 431.275208 3400.0 432.276489 550.0 454.286804 110.0 462.267395 11000.0 462.364899 81.0 463.270813 3100.0 464.268402 990.0 465.266205 190.0 466.259308 83.0 480.282898 340.0 481.241791 250.0 481.735596 80.0 482.239014 110.0 484.248901 6600.0 485.249298 510.0 498.286591 380.0 499.29541 160.0 500.214111 6400.0 501.219696 1500.0 502.258087 5500.0 503.259888 630.0 504.210602 160.0 514.187622 88.0 516.187378 120.0 516.305725 270.0 517.296326 120.0 518.223877 4500.0 518.294128 160.0 519.231506 1200.0 520.268677 3100.0 521.222229 200.0 521.270508 300.0 523.190918 85.0 524.254883 110.0 534.198181 180.0 535.195312 120.0 536.233521 1200.0 537.238586 320.0 538.227417 110.0 538.27948 2700.0 539.284729 270.0 541.243103 99.0 554.243286 750.0 555.244873 340.0 556.237976 110.0 560.265686 260.0 572.255188 510.0 573.255676 100.0 END IONS BEGIN IONS PEPMASS=480.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489809 SCANS=454 95.087799 470.0 97.105003 92.0 104.061897 97.0 105.070198 600.0 106.071404 190.0 107.085197 980.0 108.010498 150.0 109.0625 88.0 109.099899 440.0 110.1035 140.0 111.121696 93.0 117.069901 160.0 119.084801 930.0 120.089401 88.0 121.100899 950.0 122.105301 100.0 123.080704 440.0 123.115799 420.0 125.096001 100.0 126.021599 6700.0 126.092796 80.0 128.0186 230.0 128.060501 110.0 129.069901 120.0 131.085098 450.0 132.090195 100.0 133.1008 1600.0 134.101593 92.0 135.080002 180.0 135.117294 710.0 137.094193 150.0 141.069901 86.0 142.075104 130.0 143.086899 800.0 145.102295 1800.0 147.116196 2000.0 148.120102 370.0 149.095993 190.0 149.131195 500.0 151.108902 230.0 155.085999 490.0 156.090607 98.0 157.101501 1000.0 158.104797 86.0 159.079193 150.0 159.116394 3000.0 160.119705 300.0 161.096695 180.0 161.132004 2300.0 162.138596 280.0 163.110199 110.0 163.148102 270.0 164.039398 170.0 164.156006 170.0 165.128998 140.0 169.101898 420.0 170.104202 130.0 171.077393 110.0 171.115295 1300.0 172.119904 340.0 173.095901 300.0 173.131195 1100.0 174.133698 110.0 175.073502 88.0 175.110703 520.0 175.146301 1000.0 176.150497 140.0 177.127594 850.0 177.161102 96.0 178.132095 160.0 180.036606 120.0 180.069397 83.0 181.100403 220.0 182.010498 100.0 183.078903 88.0 183.117096 1700.0 184.118607 180.0 185.095795 540.0 185.132294 2200.0 186.097198 120.0 186.136902 230.0 187.109802 440.0 187.1474 1300.0 188.149094 89.0 189.127701 890.0 189.162399 750.0 190.048996 230.0 190.168106 110.0 191.140305 290.0 194.046402 150.0 194.107697 95.0 195.114899 190.0 196.027206 120.0 197.131897 880.0 198.136093 83.0 199.147095 4000.0 200.149704 720.0 201.125504 490.0 201.162903 2400.0 202.169098 370.0 203.144196 540.0 203.173599 190.0 204.141403 94.0 205.153793 180.0 206.051407 260.0 206.085297 88.0 207.109497 200.0 208.063095 5000.0 208.113297 93.0 209.065399 450.0 209.130707 4400.0 210.067795 170.0 210.134796 770.0 211.147797 2100.0 213.130096 210.0 213.163101 3600.0 214.127808 200.0 214.169601 550.0 215.141006 370.0 215.177704 1700.0 216.146301 150.0 216.184204 210.0 217.161499 300.0 219.167999 170.0 221.132996 200.0 222.081299 360.0 223.075897 120.0 223.148407 930.0 224.057999 740.0 224.155197 190.0 225.058502 80.0 225.122803 85.0 225.162796 2100.0 226.164795 450.0 227.142105 5900.0 227.178101 2300.0 228.144806 1000.0 228.183899 350.0 229.158905 1700.0 229.194107 250.0 230.158493 210.0 231.173798 770.0 232.175095 130.0 233.188202 95.0 234.078903 690.0 235.146698 270.0 236.094193 130.0 237.100403 120.0 237.162994 760.0 239.179306 550.0 240.182693 160.0 241.158005 1300.0 241.194 1300.0 242.166 290.0 242.197098 210.0 243.173904 1300.0 243.211395 180.0 244.1754 290.0 244.212402 110.0 245.190903 250.0 246.081299 95.0 246.189102 93.0 248.093903 810.0 249.099197 100.0 249.159805 150.0 251.176895 380.0 252.186203 240.0 253.158493 180.0 253.194595 650.0 254.196503 220.0 255.173401 740.0 255.212204 1100.0 256.176514 280.0 256.214996 670.0 257.187714 230.0 257.226196 110.0 259.2052 140.0 260.093811 500.0 262.112488 370.0 263.112396 140.0 263.178314 400.0 264.089294 170.0 264.180695 100.0 265.193909 270.0 267.171997 140.0 267.204895 140.0 268.218292 90.0 269.187988 320.0 274.108612 200.0 275.112915 100.0 276.125488 230.0 277.135193 110.0 277.194794 410.0 278.107605 150.0 278.198914 130.0 279.205688 170.0 281.18869 320.0 281.227692 84.0 282.230988 88.0 283.202789 240.0 283.241302 160.0 284.200195 88.0 286.040009 83.0 286.113007 160.0 288.124786 210.0 290.139404 110.0 291.209015 230.0 293.227295 580.0 294.229614 210.0 295.201508 510.0 295.240295 1100.0 296.206604 140.0 296.241486 230.0 297.258209 97.0 300.124115 270.0 302.152893 150.0 309.21521 180.0 309.256714 1200.0 310.210907 87.0 310.259094 230.0 312.123291 210.0 313.256195 83.0 314.141693 290.0 315.147491 89.0 316.154785 180.0 318.140289 120.0 319.24231 4600.0 320.245209 1400.0 321.252686 260.0 326.134613 100.0 327.270508 230.0 328.157288 300.0 330.171112 160.0 335.250214 150.0 337.251709 7900.0 338.256287 2200.0 339.266388 710.0 340.160614 150.0 340.268494 89.0 342.171692 160.0 352.159912 310.0 353.245911 340.0 354.172485 470.0 355.26059 1000.0 356.185791 180.0 356.264496 130.0 366.179504 380.0 368.190308 360.0 369.189087 110.0 370.167786 84.0 374.195312 91.0 380.192505 170.0 382.191589 140.0 394.203308 85.0 420.221313 87.0 421.222992 140.0 444.249207 210.0 460.243286 170.0 462.26709 6600.0 463.269104 2000.0 464.282288 500.0 465.283997 230.0 480.278503 990.0 481.281891 670.0 END IONS BEGIN IONS PEPMASS=462.267 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489810 SCANS=3206 95.087502 390.0 97.0653 160.0 105.069702 680.0 107.086304 530.0 108.012604 360.0 109.064697 100.0 117.067497 110.0 119.086304 780.0 121.097801 160.0 123.115601 340.0 126.022202 5100.0 126.073997 95.0 127.027199 210.0 128.020203 260.0 128.064301 140.0 129.070007 180.0 131.083893 610.0 133.100906 1100.0 135.082504 190.0 135.115707 370.0 138.018906 120.0 143.086105 350.0 145.100403 1000.0 146.104095 150.0 147.0811 110.0 147.117996 950.0 149.098206 100.0 149.132904 150.0 151.077698 82.0 155.087601 390.0 157.101303 1300.0 158.104294 250.0 159.116302 1800.0 160.120499 150.0 161.1315 820.0 162.097198 110.0 162.132996 130.0 163.115204 140.0 163.149902 130.0 164.0383 140.0 169.101807 900.0 170.104797 160.0 171.115906 1100.0 173.092102 220.0 173.131897 350.0 174.129898 170.0 175.1129 340.0 175.148499 780.0 177.091202 130.0 177.130096 300.0 178.126999 84.0 180.032898 190.0 181.103302 190.0 182.106796 120.0 183.116592 890.0 184.081497 89.0 184.125397 140.0 185.094894 540.0 185.131805 2000.0 186.134598 250.0 187.112701 180.0 187.1474 880.0 189.126801 360.0 189.164398 390.0 191.143402 180.0 192.147095 95.0 194.042099 150.0 194.101196 140.0 195.117706 220.0 196.125198 300.0 197.133102 950.0 198.143494 190.0 199.114594 100.0 199.147598 4200.0 200.148193 460.0 201.128601 240.0 201.163406 790.0 202.166 220.0 203.144394 210.0 203.184097 150.0 205.079498 92.0 205.158493 91.0 206.044601 160.0 207.118393 140.0 208.061996 4400.0 209.067596 530.0 209.132401 3400.0 210.058304 150.0 210.135193 490.0 211.148102 1400.0 212.154907 250.0 213.126907 230.0 213.163101 3500.0 214.166107 420.0 215.141296 180.0 215.178497 670.0 216.185806 100.0 217.155701 150.0 221.128494 120.0 222.078903 300.0 223.147598 800.0 224.153702 280.0 225.133408 150.0 225.1642 1700.0 226.170197 300.0 227.143097 4300.0 227.179596 2300.0 228.142502 460.0 228.182404 450.0 229.157898 940.0 230.162994 220.0 234.078293 320.0 235.1539 150.0 236.089493 180.0 237.164505 680.0 238.164902 150.0 239.144608 100.0 239.177902 930.0 241.158203 580.0 241.194702 1400.0 242.162292 130.0 242.196793 320.0 243.171204 780.0 244.177505 120.0 245.186493 140.0 246.083603 130.0 246.193604 97.0 248.093903 920.0 249.108505 110.0 249.160095 430.0 250.173096 150.0 251.179306 530.0 253.162598 130.0 253.190704 180.0 254.200897 230.0 255.1745 530.0 255.213394 260.0 257.194305 99.0 260.097687 120.0 261.097687 94.0 262.107391 410.0 263.111786 180.0 263.178009 200.0 264.128204 140.0 264.185486 120.0 265.18869 160.0 267.174286 140.0 267.212494 250.0 269.188995 230.0 274.109894 250.0 276.125092 230.0 277.196686 270.0 279.209015 140.0 281.189606 490.0 281.228302 96.0 282.194611 130.0 283.207001 250.0 283.242889 120.0 284.125092 80.0 284.24469 110.0 286.107513 150.0 288.126587 160.0 290.140106 84.0 293.226501 690.0 295.206299 480.0 295.240112 970.0 296.240112 270.0 300.12561 250.0 302.137299 160.0 303.139709 150.0 309.25589 590.0 310.25769 180.0 312.121002 88.0 314.147705 100.0 319.242096 4100.0 320.24649 690.0 328.162689 120.0 335.238586 100.0 337.251801 6700.0 338.256104 2100.0 341.139313 93.0 342.173096 90.0 352.156097 240.0 354.170593 430.0 356.184204 91.0 366.175293 86.0 368.191406 260.0 380.189514 140.0 406.203094 100.0 420.214905 110.0 462.2659 4800.0 463.2659 1400.0 464.222595 82.0 464.267609 420.0 END IONS BEGIN IONS PEPMASS=516.299 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489811 SCANS=55 95.054497 82.0 95.085602 4000.0 96.087799 250.0 97.066399 510.0 97.101097 340.0 99.082199 230.0 103.054901 260.0 105.070099 6600.0 106.072502 370.0 107.086197 7800.0 108.012802 2400.0 108.089897 690.0 109.0121 83.0 109.065102 530.0 109.101196 4300.0 110.104202 500.0 111.080704 340.0 111.117104 360.0 112.077698 110.0 115.052902 120.0 116.064201 110.0 117.070297 2000.0 118.074402 180.0 119.085899 8400.0 120.089302 660.0 121.064598 550.0 121.101501 5700.0 122.068703 150.0 122.104202 470.0 123.080902 4100.0 123.116798 3000.0 124.1194 240.0 125.095299 1200.0 126.021896 93000.0 126.098503 150.0 126.223396 110.0 127.024399 3000.0 127.1091 89.0 128.018494 3600.0 128.0616 350.0 129.070404 1400.0 130.078293 340.0 130.4599 82.0 131.0858 7000.0 132.089905 810.0 133.063202 100.0 133.101501 10000.0 134.104095 1200.0 135.080994 1800.0 135.117096 7000.0 135.468903 82.0 136.084305 94.0 136.121399 480.0 137.095901 2100.0 137.129501 140.0 138.025894 160.0 138.099396 130.0 139.113602 210.0 141.069901 280.0 142.076004 390.0 143.085403 6700.0 144.030701 120.0 144.0896 1400.0 145.065598 220.0 145.100998 16000.0 145.408493 92.0 146.104706 1800.0 147.082001 770.0 147.116501 14000.0 148.120102 1300.0 149.095993 3600.0 149.132706 3900.0 150.019608 97.0 150.099396 390.0 150.137604 570.0 151.111694 1500.0 151.140503 88.0 152.001602 490.0 152.039993 110.0 152.114395 240.0 153.130203 180.0 155.085098 2800.0 156.091003 650.0 157.1008 16000.0 158.105392 1500.0 159.081497 310.0 159.116806 29000.0 160.119797 4500.0 161.096207 1600.0 161.132507 12000.0 162.102295 120.0 162.135193 1600.0 163.111298 3500.0 163.147797 1600.0 164.036896 3500.0 164.115997 370.0 164.148499 300.0 165.044205 280.0 165.066803 99.0 165.090897 100.0 165.127701 720.0 166.032593 190.0 166.050293 140.0 166.124496 130.0 167.022202 98.0 167.050293 99.0 167.085602 340.0 168.0961 200.0 169.101593 7200.0 170.105103 1500.0 171.116592 16000.0 172.121704 2400.0 173.096497 1100.0 173.132004 11000.0 174.1017 200.0 174.135498 1700.0 175.112198 7500.0 175.147705 8400.0 176.112793 860.0 176.149399 920.0 177.126602 4700.0 177.165405 440.0 178.129807 760.0 179.083496 230.0 179.1026 210.0 179.141907 270.0 179.182297 160.0 180.032104 2600.0 180.092804 110.0 181.0345 120.0 181.101501 1700.0 182.027802 120.0 182.105392 360.0 183.116806 14000.0 184.121796 2100.0 185.0952 7800.0 185.132401 27000.0 186.099396 1100.0 186.1353 3600.0 187.111206 4900.0 187.147705 11000.0 187.702499 82.0 188.115494 470.0 188.152603 1300.0 189.127304 5900.0 189.163803 5200.0 190.051498 180.0 190.130905 730.0 190.167999 560.0 191.143005 2700.0 191.177094 300.0 192.031204 310.0 192.069199 580.0 192.1465 370.0 193.097198 160.0 193.122696 190.0 193.158707 340.0 194.048599 1600.0 194.108307 560.0 195.0569 210.0 195.115906 3600.0 196.047302 120.0 196.121704 1200.0 197.132507 9600.0 198.1362 1700.0 199.113602 1500.0 199.147903 57000.0 200.151505 8300.0 201.128204 1900.0 201.163605 11000.0 202.132996 240.0 202.166702 1500.0 203.144394 5200.0 203.178604 1300.0 204.072006 160.0 204.146393 660.0 204.177704 270.0 205.123001 130.0 205.157303 910.0 206.048096 1800.0 206.082504 340.0 206.162201 310.0 206.195007 110.0 207.1147 810.0 208.063599 84000.0 208.120605 230.0 209.066498 6300.0 209.132294 58000.0 210.062195 3800.0 210.1353 11000.0 211.064194 180.0 211.148102 27000.0 212.151398 4500.0 213.128906 3300.0 213.163803 56000.0 213.301605 91.0 214.167007 9900.0 215.142807 5900.0 215.178497 11000.0 216.055801 87.0 216.1474 1100.0 216.184097 1100.0 217.159195 3100.0 217.189102 400.0 218.0858 100.0 218.162903 680.0 219.172501 890.0 220.065506 390.0 220.106506 100.0 220.125397 160.0 220.176498 210.0 221.101898 92.0 221.133194 1100.0 222.080399 4400.0 222.137695 380.0 223.0811 600.0 223.1483 14000.0 224.079407 280.0 224.152298 2100.0 225.128799 560.0 225.163696 21000.0 226.127502 130.0 226.166306 4100.0 226.689606 85.0 226.995407 82.0 227.070602 83.0 227.143005 110000.0 227.179199 40000.0 228.146301 16000.0 228.1828 7600.0 229.158295 20000.0 230.161606 2800.0 231.023193 110.0 231.174194 4500.0 232.175995 880.0 233.156204 150.0 233.186798 280.0 234.079498 7800.0 234.139801 110.0 234.161499 110.0 235.080597 910.0 235.147507 3400.0 236.095398 2400.0 236.153198 550.0 237.098694 140.0 237.163895 10000.0 238.088898 180.0 238.168198 1900.0 239.142593 370.0 239.179001 9100.0 240.137802 130.0 240.182999 1700.0 241.159103 15000.0 241.194702 27000.0 242.162201 2700.0 242.198593 5500.0 243.174301 14000.0 244.1772 2300.0 245.151199 670.0 245.189301 2500.0 246.080795 1600.0 246.191696 610.0 247.090195 130.0 247.147705 110.0 247.170303 280.0 248.095001 17000.0 248.153702 96.0 249.097107 1400.0 249.163406 3900.0 250.110901 2400.0 250.166 1200.0 251.116394 480.0 251.179993 3600.0 252.110199 160.0 252.183899 1000.0 253.158707 2900.0 253.195297 5700.0 254.161407 590.0 254.201599 2700.0 255.1745 12000.0 255.208603 3700.0 256.177887 1700.0 256.215088 620.0 257.190796 1600.0 258.192596 310.0 259.165894 360.0 259.201202 230.0 260.095306 4400.0 261.098389 560.0 261.174713 110.0 262.110413 8700.0 262.167786 270.0 263.114288 1100.0 263.179596 6400.0 264.125885 1100.0 264.183899 1200.0 265.129395 120.0 265.196289 4000.0 266.196899 890.0 267.172211 3200.0 267.209015 1800.0 268.175903 650.0 268.212891 420.0 268.625702 100.0 269.189911 2700.0 269.229004 100.0 270.190887 370.0 271.207306 660.0 272.098694 390.0 272.20639 190.0 273.184387 290.0 274.111298 7400.0 275.114014 620.0 275.189209 120.0 276.125214 2700.0 277.127411 630.0 277.194397 6600.0 278.140686 370.0 278.200592 2000.0 279.211212 2400.0 280.213715 700.0 281.189697 5700.0 281.225708 3600.0 282.196014 950.0 282.2276 850.0 283.205505 2800.0 283.240814 2000.0 284.137604 97.0 284.208801 320.0 284.243591 440.0 285.210205 110.0 285.251892 210.0 286.109314 1300.0 286.212189 100.0 287.114197 240.0 288.125214 3500.0 289.129486 560.0 290.141388 920.0 290.205688 390.0 291.145386 280.0 291.208313 1600.0 292.215515 360.0 293.226105 11000.0 294.229492 2800.0 295.205597 14000.0 295.241699 19000.0 296.134705 140.0 296.208801 2800.0 296.244904 4200.0 297.21991 470.0 297.244904 570.0 298.110992 350.0 299.208191 80.0 300.127014 7200.0 301.129395 840.0 301.257111 85.0 302.141296 3700.0 303.141815 510.0 304.152405 460.0 304.219086 310.0 306.17041 110.0 307.24469 170.0 308.52179 90.0 309.220795 2900.0 309.256805 13000.0 310.144714 230.0 310.224091 610.0 310.260712 2800.0 311.243011 300.0 311.260712 360.0 312.125793 680.0 313.130005 120.0 313.215912 290.0 313.254608 120.0 314.141998 4300.0 315.143188 1200.0 316.157104 1900.0 317.162811 380.0 317.224304 540.0 318.172607 530.0 318.23349 130.0 318.635712 100.0 319.241791 110000.0 319.487793 90.0 320.158203 110.0 320.188812 160.0 320.244995 27000.0 321.247009 2700.0 322.115906 91.0 322.247192 210.0 324.159393 91.0 326.143097 630.0 327.143311 120.0 327.229004 85.0 327.268799 330.0 328.157288 4100.0 328.273285 140.0 329.160095 730.0 330.173004 690.0 331.173096 87.0 332.187408 340.0 334.144806 400.0 335.145111 130.0 335.236694 1700.0 336.194214 110.0 336.23999 650.0 336.413208 84.0 336.809296 86.0 336.880005 88.0 337.13681 170.0 337.252197 260000.0 337.505798 110.0 337.681305 110.0 337.828003 82.0 337.971985 110.0 338.029602 90.0 338.073608 81.0 338.135712 190.0 338.175415 110.0 338.255615 62000.0 338.381989 88.0 339.155701 130.0 339.259613 7300.0 339.793396 110.0 340.157013 4000.0 340.260193 670.0 340.620697 95.0 341.160004 670.0 342.171997 2600.0 343.178314 530.0 344.183289 500.0 346.204193 110.0 350.170105 150.0 352.105408 94.0 352.157715 12000.0 353.160614 2500.0 353.245514 430.0 354.173401 11000.0 354.253113 120.0 355.175598 1900.0 355.262695 5900.0 356.18689 2600.0 356.266388 1200.0 357.192291 610.0 357.270691 610.0 358.2052 220.0 364.158691 120.0 364.306305 80.0 366.173889 3800.0 367.175995 970.0 368.188293 12000.0 369.191406 1800.0 370.195099 1000.0 371.202911 220.0 372.191711 150.0 373.280792 330.0 376.186096 91.0 378.173615 510.0 380.187897 2800.0 381.191589 480.0 381.2836 93.0 382.204803 1900.0 383.206787 380.0 384.203186 160.0 392.187286 840.0 393.182495 110.0 394.202087 1000.0 395.213989 150.0 396.218292 740.0 397.212311 130.0 398.2164 84.0 402.209808 130.0 406.207306 1700.0 407.208893 550.0 408.219604 3600.0 409.222412 1100.0 410.223389 340.0 413.286499 93.0 420.220612 4800.0 421.222504 1100.0 422.224304 250.0 434.231903 500.0 435.234711 92.0 436.236511 190.0 444.258209 2100.0 445.258209 670.0 446.253296 230.0 447.246185 130.0 460.250488 780.0 461.252808 320.0 461.816895 190.0 461.948914 80.0 461.997803 180.0 462.025787 150.0 462.161804 210.0 462.266998 390000.0 462.346893 100.0 462.549286 88.0 462.663788 230.0 462.719208 130.0 462.80191 160.0 462.928314 99.0 463.122803 150.0 463.167511 190.0 463.270111 110000.0 463.603088 120.0 463.638 88.0 463.681885 98.0 463.744293 130.0 464.035797 130.0 464.157013 100.0 464.268707 27000.0 464.375702 91.0 464.400208 98.0 465.270386 4400.0 466.274506 290.0 478.2612 460.0 479.273712 95.0 480.278015 19000.0 481.280396 4800.0 482.278198 1300.0 483.280792 170.0 498.291199 2300.0 499.287506 510.0 500.286194 240.0 501.295685 81.0 502.298004 95.0 516.296692 270.0 518.298279 150.0 END IONS BEGIN IONS PEPMASS=538.281 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489812 SCANS=161 105.0718 98.0 107.084702 91.0 110.058701 80.0 118.072403 90.0 126.021896 1200.0 128.021103 170.0 130.974197 130.0 131.087006 93.0 143.0858 90.0 145.100906 170.0 148.003693 18000.0 149.004898 780.0 149.134903 94.0 150.001099 440.0 151.038696 100.0 157.101593 340.0 159.116501 140.0 166.014801 300.0 169.104996 81.0 171.117294 180.0 173.127304 200.0 183.116898 83.0 185.132706 250.0 186.137802 84.0 187.1483 120.0 191.142303 99.0 195.101898 89.0 199.146103 460.0 200.146698 130.0 201.160706 220.0 203.142395 200.0 208.064804 2500.0 209.067093 420.0 209.131805 880.0 210.058594 430.0 210.130005 130.0 211.058899 120.0 211.150101 280.0 213.1642 700.0 214.170807 210.0 223.1474 210.0 225.163803 440.0 227.141205 940.0 227.178604 140.0 228.1828 160.0 229.152603 210.0 230.046402 2600.0 230.159393 110.0 237.158707 110.0 238.163406 83.0 241.192993 230.0 241.998306 94.0 248.053604 120.0 248.095093 120.0 250.115906 92.0 250.1689 110.0 254.201004 190.0 255.116394 100.0 255.167496 170.0 255.209793 410.0 256.217407 120.0 260.098694 83.0 262.106506 83.0 263.178589 200.0 264.117706 84.0 269.1297 80.0 269.181396 150.0 277.193298 110.0 281.147186 87.0 281.188812 110.0 282.030701 97.0 284.043793 94.0 293.230713 190.0 295.211792 88.0 295.237793 86.0 309.225098 120.0 309.257599 140.0 310.105194 86.0 310.271606 96.0 314.140289 170.0 319.240692 840.0 320.247009 410.0 337.251709 2800.0 338.2547 1000.0 339.256409 92.0 344.086609 130.0 358.1026 81.0 358.254608 400.0 359.232513 1700.0 360.239014 560.0 369.191895 100.0 376.261902 230.0 377.247192 1300.0 378.247986 300.0 395.255615 3100.0 396.258789 540.0 410.140991 110.0 413.265411 8400.0 413.56311 86.0 414.269592 1900.0 415.267609 290.0 416.298309 120.0 431.276611 5200.0 432.276398 1600.0 433.275513 100.0 462.218109 120.0 462.266388 1700.0 463.272308 860.0 464.270508 500.0 465.268585 82.0 466.235199 300.0 467.235199 130.0 481.236694 140.0 484.248505 9700.0 485.252411 3200.0 486.247101 800.0 500.214996 5100.0 501.217194 2300.0 502.259186 5500.0 503.213806 210.0 503.262787 1200.0 504.207611 230.0 504.260986 310.0 506.215088 84.0 514.185486 160.0 516.196472 170.0 517.18103 80.0 518.224304 2900.0 519.228027 1500.0 520.218079 330.0 520.270325 1400.0 521.219299 150.0 521.271179 630.0 522.221985 210.0 522.268188 110.0 524.19873 140.0 524.236572 120.0 536.233276 810.0 537.232483 520.0 538.202209 120.0 538.279724 1100.0 539.28479 570.0 540.244507 140.0 554.249817 510.0 555.250183 170.0 556.25238 140.0 560.258179 850.0 561.268311 180.0 562.259827 140.0 572.253784 320.0 573.260681 100.0 END IONS BEGIN IONS PEPMASS=1053.57 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489813 SCANS=497 462.265106 1600.0 463.266205 470.0 464.264709 160.0 480.275208 1500.0 481.278992 780.0 482.279602 230.0 498.290009 660.0 499.292603 160.0 500.298309 130.0 502.264191 230.0 503.257202 140.0 516.297119 2900.0 517.30072 1100.0 518.30072 620.0 519.291382 170.0 520.269714 2100.0 521.276184 450.0 522.268982 250.0 538.280823 17000.0 539.284424 4900.0 540.283081 1800.0 541.284729 280.0 560.259583 830.0 561.263794 290.0 562.271912 80.0 1031.584839 240.0 1032.578247 290.0 1033.587769 150.0 1053.564331 1500.0 1054.576782 1300.0 1055.564453 510.0 1056.585205 150.0 1069.548828 220.0 1070.536499 220.0 1071.528931 89.0 1072.53833 88.0 1075.56897 420.0 1076.541016 110.0 1077.552246 140.0 1085.512085 140.0 END IONS BEGIN IONS PEPMASS=533.325 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] M+H PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489814 SCANS=449 105.071098 390.0 107.082199 280.0 109.099701 210.0 111.083504 130.0 119.0839 360.0 121.1026 380.0 123.120399 110.0 126.021103 3400.0 127.0271 140.0 131.086502 120.0 133.1008 560.0 135.081802 320.0 135.117706 730.0 137.096497 130.0 137.134201 130.0 143.083893 130.0 144.1008 200.0 145.101593 420.0 147.079895 160.0 147.117706 760.0 148.005905 180.0 148.123001 170.0 149.131897 620.0 150.1371 110.0 151.115601 110.0 157.100296 170.0 159.117599 750.0 160.118301 110.0 161.093002 250.0 161.1315 990.0 162.109695 180.0 162.132904 100.0 163.148102 650.0 171.114395 170.0 173.098801 360.0 173.131805 540.0 174.134094 130.0 175.110596 570.0 175.148407 1100.0 176.153 200.0 177.163406 280.0 180.029602 190.0 181.993805 110.0 183.117096 120.0 185.1297 220.0 186.138107 89.0 187.110107 270.0 187.147095 390.0 188.154907 110.0 189.126099 190.0 189.163101 830.0 191.179504 130.0 194.047806 87.0 196.027603 100.0 197.131699 180.0 199.144104 530.0 199.986298 160.0 200.151596 200.0 201.130005 100.0 201.162292 2700.0 202.169601 400.0 203.151993 99.0 203.178207 370.0 204.154694 120.0 204.185303 110.0 205.184799 110.0 206.050705 350.0 208.063904 6100.0 209.0672 560.0 209.131805 410.0 210.140594 94.0 211.144394 140.0 213.162598 780.0 214.165298 160.0 215.141602 150.0 215.180206 1300.0 216.180206 300.0 217.196793 520.0 218.000305 150.0 220.064301 280.0 222.039597 160.0 222.078506 260.0 224.0569 1400.0 225.058899 180.0 225.172104 99.0 226.0569 170.0 227.142502 710.0 227.176407 520.0 228.184998 140.0 229.155899 260.0 229.197906 350.0 230.195206 99.0 231.210297 110.0 232.060196 100.0 234.076096 110.0 241.155701 130.0 241.197495 260.0 243.176804 160.0 243.2099 130.0 244.177597 120.0 245.189407 97.0 246.081406 120.0 248.100098 200.0 249.186996 310.0 250.070404 210.0 252.088394 110.0 253.191193 200.0 254.210602 89.0 255.173294 130.0 255.211304 2300.0 256.21521 580.0 257.227386 210.0 258.232391 87.0 260.093811 170.0 262.076996 320.0 262.107208 180.0 264.092194 150.0 266.197113 86.0 269.190887 80.0 271.197815 100.0 273.094696 110.0 274.111206 500.0 276.09549 130.0 278.105988 710.0 281.222198 120.0 283.239807 500.0 284.046509 110.0 284.238312 100.0 285.259613 380.0 286.110992 390.0 288.123291 150.0 290.096497 86.0 292.122803 170.0 293.224609 170.0 295.204315 120.0 295.238892 150.0 297.275208 110.0 298.109894 580.0 299.114288 120.0 300.126404 440.0 304.123505 260.0 305.126312 82.0 306.140015 94.0 309.2565 2100.0 310.259186 600.0 312.123901 420.0 313.129089 120.0 314.14679 150.0 316.124695 110.0 318.136688 540.0 319.139099 240.0 319.241699 830.0 320.121796 110.0 320.249207 200.0 326.140808 170.0 327.266693 470.0 328.264191 87.0 330.137604 260.0 332.157013 230.0 333.205414 110.0 337.25351 4600.0 338.133392 80.0 338.255096 930.0 339.253906 140.0 340.165802 220.0 344.153107 200.0 352.148102 98.0 354.171509 300.0 355.259888 210.0 356.272095 84.0 358.172791 92.0 360.195709 87.0 370.168304 400.0 372.185211 310.0 374.198212 170.0 380.190399 380.0 384.191193 280.0 386.094788 110.0 398.201691 350.0 399.204895 160.0 408.118591 110.0 410.203705 84.0 410.290588 460.0 411.163605 86.0 428.148285 80.0 462.266113 6400.0 463.269287 1700.0 464.268799 370.0 467.109894 86.0 480.277191 9300.0 481.282715 2400.0 482.274109 640.0 483.2659 130.0 490.233612 120.0 491.242798 91.0 498.273407 170.0 500.213501 1700.0 501.220093 200.0 502.202515 160.0 502.247894 160.0 508.255798 120.0 516.193726 320.0 517.184082 180.0 518.226501 3400.0 519.227112 850.0 520.22821 210.0 532.197327 100.0 534.197815 490.0 535.208923 120.0 535.304016 490.0 536.237671 1600.0 536.326599 81.0 537.237793 470.0 538.241394 190.0 539.235413 84.0 554.249329 570.0 555.248291 220.0 556.234924 96.0 556.270386 84.0 572.25061 140.0 END IONS BEGIN IONS PEPMASS=1031.59 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489815 SCANS=435 105.069298 89.0 108.014297 270.0 117.069801 92.0 119.083603 110.0 126.022499 6400.0 127.0261 190.0 128.015396 180.0 133.102097 140.0 135.115494 270.0 137.096405 87.0 137.133408 140.0 145.102097 190.0 147.115997 130.0 157.097198 120.0 159.117294 620.0 161.131302 410.0 165.127197 200.0 171.114807 210.0 173.131302 300.0 174.133896 120.0 175.146103 120.0 183.116898 140.0 185.134598 320.0 187.148895 700.0 189.129593 87.0 193.098099 89.0 199.147995 540.0 200.155304 180.0 201.165298 350.0 208.0634 83000.0 209.065903 7200.0 209.1353 930.0 210.060394 3200.0 210.137497 180.0 211.063202 440.0 211.144608 260.0 213.162598 3000.0 214.166 520.0 215.144699 260.0 215.178101 470.0 216.180298 80.0 222.078796 1100.0 223.083603 160.0 223.143097 120.0 225.1642 340.0 227.143295 810.0 227.179199 1400.0 228.146393 210.0 228.186096 180.0 229.154907 330.0 230.159698 190.0 231.169006 170.0 234.0784 270.0 236.091003 350.0 237.161407 210.0 239.175797 230.0 241.159698 520.0 241.194595 740.0 242.160995 87.0 242.1996 280.0 243.170502 600.0 244.181793 89.0 245.198502 80.0 248.093796 500.0 249.096405 86.0 250.107895 240.0 253.159195 87.0 253.190704 230.0 254.199997 390.0 255.178406 330.0 255.211197 2000.0 256.214508 300.0 260.091705 120.0 262.110413 960.0 263.17981 190.0 265.193115 100.0 267.174408 82.0 273.221191 120.0 274.111298 560.0 275.110687 160.0 276.103088 150.0 276.134094 120.0 278.128906 92.0 281.185699 150.0 282.18399 110.0 283.210114 120.0 288.126587 450.0 290.140411 88.0 295.202789 260.0 295.23999 540.0 300.132294 170.0 302.153107 230.0 309.217804 350.0 309.259186 180.0 312.127411 83.0 314.140991 410.0 316.159485 230.0 317.159485 120.0 318.166595 110.0 319.241913 3500.0 320.244904 1000.0 321.241608 110.0 328.155487 450.0 330.169495 120.0 335.236786 520.0 336.240997 230.0 337.251801 140000.0 337.377502 80.0 337.498108 110.0 337.814514 86.0 338.254913 36000.0 338.429108 82.0 339.259186 4400.0 340.1586 410.0 340.260803 450.0 342.172913 1300.0 343.17099 240.0 344.171906 100.0 352.159088 570.0 353.161804 140.0 354.171692 1500.0 354.260193 120.0 355.182587 250.0 355.262787 3000.0 356.182709 180.0 356.265594 1100.0 357.194794 96.0 357.271393 87.0 366.173401 760.0 367.179901 230.0 368.187195 630.0 369.18811 130.0 373.273407 660.0 374.278015 200.0 378.166107 140.0 379.176788 88.0 380.182007 610.0 381.191711 170.0 382.203796 410.0 391.286285 81.0 393.196594 88.0 394.202301 230.0 406.202698 220.0 407.209595 190.0 408.223602 630.0 419.651794 94.0 420.218689 3300.0 421.223114 1000.0 422.216309 370.0 436.247986 82.0 444.257385 400.0 452.082001 85.0 458.533203 81.0 460.029999 80.0 460.099701 86.0 460.173706 87.0 460.252899 2300.0 460.316589 150.0 460.487488 83.0 460.522888 82.0 460.638702 140.0 460.738312 88.0 460.77301 81.0 460.885315 170.0 461.029999 110.0 461.095001 110.0 461.144989 84.0 461.25 470.0 461.347992 150.0 461.412689 150.0 461.460205 190.0 461.553589 140.0 461.592896 97.0 461.693787 160.0 461.734589 170.0 461.7789 150.0 461.837097 170.0 461.925201 210.0 461.967987 150.0 462.069489 250.0 462.12851 360.0 462.266388 950000.0 462.422913 120.0 462.535309 140.0 462.56311 190.0 462.602814 180.0 462.667786 730.0 462.728302 250.0 462.764404 370.0 462.930695 360.0 462.95639 310.0 463.029114 490.0 463.10611 250.0 463.269806 290000.0 463.37851 140.0 463.407013 150.0 463.445007 270.0 463.508392 130.0 463.554291 110.0 463.642792 180.0 463.670013 230.0 463.705414 160.0 463.736603 160.0 463.805603 110.0 463.853485 95.0 463.884003 120.0 463.912506 150.0 463.981201 190.0 464.018097 120.0 464.07901 220.0 464.113495 150.0 464.158386 190.0 464.268097 73000.0 464.373291 130.0 464.4729 160.0 464.536804 86.0 464.618103 110.0 464.718201 83.0 464.875214 88.0 464.964508 120.0 465.01651 92.0 465.049713 110.0 465.165894 97.0 465.26889 12000.0 465.404694 120.0 465.454193 140.0 465.697113 94.0 465.769104 120.0 465.816803 88.0 465.924713 93.0 466.009399 86.0 466.107605 93.0 466.154694 140.0 466.270691 1600.0 466.372498 83.0 466.573608 110.0 466.612213 100.0 466.647797 85.0 467.276398 250.0 478.262299 520.0 479.264404 160.0 479.563812 80.0 479.612 100.0 480.108887 110.0 480.2771 180000.0 480.439514 84.0 480.493408 110.0 480.559113 90.0 480.829193 91.0 480.866394 100.0 480.998505 110.0 481.058014 100.0 481.096313 98.0 481.161285 100.0 481.280914 53000.0 482.2789 14000.0 483.27771 2400.0 484.278809 350.0 496.268707 1100.0 497.274902 510.0 497.651489 88.0 498.098297 100.0 498.287811 320000.0 498.441803 120.0 498.697815 110.0 498.754089 98.0 498.786194 130.0 498.827789 93.0 499.046112 140.0 499.109406 120.0 499.170288 160.0 499.290802 93000.0 499.486206 92.0 499.720215 90.0 500.20929 190.0 500.288605 25000.0 501.289215 4300.0 501.369507 91.0 502.293793 680.0 512.885925 87.0 514.28363 2200.0 514.898621 120.0 515.190674 130.0 515.289673 890.0 515.496216 130.0 515.764221 130.0 515.853027 110.0 515.957092 100.0 516.006897 89.0 516.076721 220.0 516.298279 600000.0 516.587708 91.0 516.642822 180.0 516.715698 280.0 516.791321 140.0 516.840027 86.0 516.934814 120.0 516.963379 120.0 517.032471 210.0 517.096375 130.0 517.13501 130.0 517.301575 170000.0 517.432007 140.0 517.627991 91.0 517.707275 120.0 517.7453 96.0 517.822021 110.0 517.870422 180.0 518.074524 100.0 518.152283 120.0 518.204773 120.0 518.299927 48000.0 518.438477 120.0 518.679321 85.0 518.726685 82.0 518.906189 82.0 519.208313 86.0 519.301819 8700.0 520.301086 1400.0 520.437317 110.0 520.586182 110.0 520.860229 87.0 521.2854 86.0 534.303284 350.0 535.316101 90.0 538.282227 770.0 540.288879 98.0 606.665222 81.0 623.302429 210.0 624.31073 94.0 625.303284 150.0 641.311829 13000.0 642.317993 4300.0 643.313721 2300.0 644.315125 710.0 888.562378 420.0 889.575073 210.0 906.574707 8800.0 907.576782 5100.0 908.57782 1900.0 909.578674 630.0 910.56189 84.0 911.609985 83.0 995.564575 190.0 1012.554077 130.0 1013.579224 3500.0 1014.580078 1900.0 1015.577026 1000.0 1016.579712 270.0 1017.604614 93.0 1029.580566 480.0 1030.569946 250.0 1031.334473 100.0 1031.588745 91000.0 1032.175537 88.0 1032.592041 52000.0 1033.414307 110.0 1033.591187 25000.0 1034.341553 140.0 1034.440552 84.0 1034.591064 7300.0 1035.588623 1500.0 1036.586548 310.0 END IONS BEGIN IONS PEPMASS=516.299 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489816 SCANS=3196 95.086502 3000.0 96.0895 430.0 96.994003 130.0 97.063698 240.0 97.101601 420.0 99.078598 93.0 101.060997 350.0 103.053596 110.0 105.070198 4600.0 106.072304 99.0 107.085503 4400.0 107.116898 87.0 108.011703 3500.0 108.089798 420.0 108.998802 110.0 109.063698 450.0 109.100899 2600.0 110.100899 130.0 111.0802 160.0 111.1166 290.0 112.076599 85.0 112.118401 99.0 113.093597 160.0 115.054497 150.0 117.069199 2600.0 118.073502 240.0 119.085403 4200.0 120.088699 530.0 121.067299 86.0 121.1007 3300.0 122.1064 140.0 123.080597 1900.0 123.116798 1800.0 124.0849 120.0 124.119499 240.0 125.096199 280.0 126.021599 200000.0 126.089798 240.0 127.023804 5800.0 127.111801 100.0 128.018707 6700.0 128.060501 360.0 129.020096 300.0 129.069 1200.0 130.073502 150.0 131.085495 8200.0 132.089401 710.0 133.065201 110.0 133.100998 5300.0 133.990402 150.0 134.102905 590.0 135.080704 620.0 135.116592 3700.0 136.1203 340.0 137.095795 2600.0 137.132904 170.0 138.023102 170.0 138.099594 320.0 139.109894 360.0 141.070602 500.0 142.073593 210.0 143.085007 5500.0 144.0327 290.0 144.089905 1100.0 145.1008 12000.0 146.1035 1200.0 147.080093 190.0 147.115997 8100.0 148.119995 1100.0 149.095093 1300.0 149.132401 2400.0 150.025299 91.0 150.134293 230.0 151.110001 720.0 151.147705 190.0 152.001801 860.0 152.034897 83.0 152.1194 160.0 153.995895 160.0 154.082306 96.0 155.0849 2700.0 156.090302 510.0 157.064194 160.0 157.100998 9800.0 158.106598 1100.0 159.081604 120.0 159.116196 15000.0 160.120499 1400.0 161.0961 940.0 161.132401 7900.0 162.135696 1100.0 163.112595 2100.0 163.148193 510.0 164.035599 430.0 164.1147 290.0 164.149994 110.0 165.124695 390.0 166.054901 130.0 166.133698 86.0 167.048798 95.0 167.086105 490.0 168.088898 130.0 169.100693 3800.0 170.104797 930.0 171.079193 260.0 171.116104 7000.0 172.082596 99.0 172.119705 840.0 173.099594 280.0 173.132202 5200.0 174.101395 100.0 174.134506 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225.162903 9100.0 226.166397 1800.0 227.142593 39000.0 227.178802 20000.0 228.146606 6500.0 228.1819 4200.0 229.158203 14000.0 229.8638 82.0 230.162796 1400.0 231.095093 130.0 231.173706 2800.0 232.178802 280.0 233.187698 270.0 234.078995 6400.0 234.184296 96.0 234.206604 110.0 235.081299 600.0 235.148102 1300.0 236.093994 2700.0 236.149902 210.0 237.096695 300.0 237.162598 5500.0 238.086594 130.0 238.167206 1100.0 239.179092 7400.0 240.146393 110.0 240.182495 1500.0 241.1577 8300.0 241.194199 14000.0 242.161896 1800.0 242.197601 3000.0 243.173492 14000.0 244.176895 2600.0 245.188904 1300.0 246.081497 680.0 246.192596 160.0 247.199005 81.0 248.094803 11000.0 248.155106 98.0 249.097702 1400.0 249.161804 2200.0 250.1091 1400.0 250.165695 680.0 251.114105 210.0 251.177902 2100.0 251.251999 80.0 252.186798 630.0 253.159805 2400.0 253.194702 9000.0 254.162094 410.0 254.201904 33000.0 254.947906 98.0 255.174698 5600.0 255.209503 29000.0 256.176392 940.0 256.212708 5300.0 257.19281 1300.0 258.188507 280.0 259.173309 180.0 259.20639 770.0 260.09259 1600.0 261.0979 400.0 262.109894 10000.0 262.165802 150.0 263.114014 1500.0 263.178497 9500.0 264.112793 460.0 264.12381 510.0 264.182312 2100.0 265.194 1300.0 266.201599 320.0 267.174011 2800.0 267.211395 860.0 268.178406 670.0 268.2117 210.0 269.189789 2100.0 270.194214 240.0 271.205505 370.0 272.097107 140.0 272.2164 250.0 273.098785 120.0 273.181488 160.0 273.218109 500.0 274.110596 3400.0 274.186493 110.0 275.115204 460.0 276.125793 1900.0 277.130005 110.0 277.194092 2800.0 278.133301 250.0 278.200104 570.0 279.208496 2000.0 280.215088 590.0 281.189087 3700.0 281.224304 1000.0 282.193604 980.0 282.229004 280.0 283.204712 2500.0 283.240906 630.0 284.135101 81.0 284.208099 400.0 284.246796 290.0 285.2146 120.0 286.109589 790.0 287.108185 130.0 288.125885 3100.0 289.129486 690.0 290.142212 270.0 291.212402 1000.0 292.150208 89.0 292.211792 210.0 293.192688 140.0 293.226501 2300.0 294.230804 660.0 295.205292 4500.0 295.240906 7600.0 296.207306 800.0 296.245789 1700.0 297.213898 220.0 297.247314 220.0 298.114807 130.0 299.104187 81.0 299.199402 100.0 300.126587 3700.0 301.127502 720.0 302.1409 810.0 303.137512 210.0 304.156006 240.0 304.221313 230.0 307.247314 150.0 309.221405 3300.0 309.257507 4400.0 310.226013 1100.0 310.261993 1100.0 311.225494 210.0 312.124207 190.0 313.124115 80.0 314.141388 2400.0 315.145905 550.0 316.156494 890.0 317.219788 88.0 318.175995 150.0 318.711395 120.0 318.92569 80.0 319.241211 45000.0 320.190613 110.0 320.24469 11000.0 321.248901 1100.0 322.225098 150.0 326.141693 200.0 327.247986 97.0 328.15741 2600.0 329.15799 420.0 330.169708 490.0 332.196686 95.0 334.143097 110.0 335.235596 1400.0 336.157806 160.0 336.242706 390.0 336.895111 110.0 337.135986 150.0 337.251587 300000.0 337.315613 81.0 337.520691 91.0 337.595215 150.0 337.6586 130.0 337.720093 89.0 337.80661 120.0 337.866699 190.0 337.905609 88.0 337.987396 92.0 338.148499 370.0 338.197601 180.0 338.254913 73000.0 338.958893 88.0 339.211914 83.0 339.258209 7400.0 339.453613 80.0 340.158112 1100.0 340.260712 480.0 340.351013 90.0 341.160797 230.0 342.174011 2200.0 343.175903 470.0 344.186096 350.0 346.196808 91.0 352.155701 2100.0 353.158905 390.0 354.173004 5900.0 355.174805 1100.0 355.26239 4800.0 356.185608 1300.0 356.267395 1200.0 357.187897 380.0 357.27121 180.0 358.204315 160.0 366.172211 1700.0 367.172913 430.0 368.18811 3600.0 369.190186 710.0 370.199097 550.0 371.2164 120.0 373.268311 120.0 378.169586 210.0 380.188599 1900.0 381.191101 320.0 382.2052 1100.0 383.212799 290.0 392.186096 540.0 393.191803 260.0 394.203613 800.0 395.213989 200.0 396.22229 390.0 397.226593 140.0 406.202209 1100.0 407.208313 340.0 408.221497 1600.0 409.21991 470.0 410.230499 110.0 419.209808 100.0 420.219208 1900.0 421.221008 680.0 422.21579 130.0 423.220215 150.0 434.246094 150.0 435.239197 99.0 444.254913 1300.0 445.253815 400.0 446.252899 140.0 447.251709 130.0 460.247711 270.0 461.255096 120.0 461.765289 87.0 462.094788 86.0 462.167389 140.0 462.266388 220000.0 462.368591 99.0 462.431305 100.0 462.589386 96.0 462.658386 81.0 462.701691 91.0 462.755402 80.0 462.999298 84.0 463.269806 57000.0 463.984985 98.0 464.056793 100.0 464.267487 13000.0 464.441986 92.0 465.268402 2200.0 465.640686 86.0 466.026001 110.0 466.093414 91.0 466.272888 170.0 480.277313 3600.0 481.279114 1100.0 482.277496 270.0 498.290405 1800.0 499.287415 530.0 500.284088 140.0 516.299316 710.0 517.297119 150.0 END IONS BEGIN IONS PEPMASS=1069.54 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Taurocholic acid from NIST14 [IIN-based on: CCMSLIB00003135768] [2M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489817 SCANS=513 215.184402 80.0 462.254791 110.0 480.275909 740.0 481.287811 200.0 498.278687 140.0 517.296997 80.0 518.226074 92.0 518.288513 240.0 520.273621 350.0 536.234619 89.0 536.30011 96.0 538.284302 820.0 539.285889 250.0 540.290283 94.0 554.26239 250.0 554.318115 110.0 560.263489 300.0 561.267578 87.0 576.299316 110.0 997.485596 330.0 998.494385 160.0 999.482788 92.0 1015.499329 130.0 1053.550293 87.0 1069.529541 200.0 1070.518799 160.0 END IONS BEGIN IONS PEPMASS=828.551 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003139425] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489818 SCANS=2146 104.104599 99.0 124.999001 350.0 148.003693 110.0 184.073593 31000.0 185.077301 1600.0 186.075806 180.0 241.209396 83.0 262.056305 190.0 268.0112 140.0 269.000702 90.0 283.99881 110.0 296.295685 83.0 391.350098 83.0 467.31601 91.0 478.327515 83.0 496.347992 130.0 522.223816 96.0 587.463074 140.0 643.478088 180.0 644.499573 97.0 645.504578 320.0 711.446472 120.0 767.453979 96.0 767.5047 100.0 769.483215 240.0 770.530579 240.0 771.5495 88.0 826.539124 280.0 827.451721 80.0 827.534119 110.0 827.612976 91.0 828.550598 910.0 829.554871 340.0 830.553406 280.0 831.540771 95.0 832.594299 93.0 END IONS BEGIN IONS PEPMASS=806.568 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489819 SCANS=2130 95.085899 260.0 98.985001 2300.0 104.1073 3600.0 105.111603 200.0 109.100403 150.0 119.087898 130.0 121.102699 84.0 123.115997 130.0 125.0 18000.0 126.003197 390.0 135.116806 91.0 138.106903 95.0 143.009003 840.0 145.1017 100.0 146.981003 2400.0 163.014801 380.0 164.993805 90.0 166.0634 570.0 170.188507 93.0 181.020493 88.0 183.033203 81.0 183.1129 140.0 183.379395 87.0 183.412796 93.0 183.501404 110.0 183.552505 110.0 183.637405 120.0 183.676407 120.0 183.702499 89.0 183.758606 210.0 183.811096 99.0 183.842804 150.0 183.882294 220.0 183.977402 140.0 183.996002 140.0 184.072998 1300000.0 184.174896 110.0 184.223907 110.0 184.272598 180.0 184.296402 180.0 184.324707 540.0 184.377396 190.0 184.397705 180.0 184.447098 140.0 184.478302 170.0 184.498398 260.0 184.5112 250.0 184.543106 190.0 184.557098 230.0 184.595703 130.0 184.654602 110.0 184.706207 100.0 184.729202 100.0 184.75 190.0 184.775299 83.0 184.791199 100.0 184.866592 100.0 184.948593 130.0 185.076294 71000.0 185.184097 110.0 186.077606 11000.0 186.118393 88.0 186.272598 83.0 186.426102 130.0 186.493607 110.0 186.542999 250.0 186.574402 95.0 186.619705 95.0 186.655197 120.0 186.698502 150.0 187.079407 310.0 227.177994 130.0 239.238693 200.0 258.112701 160.0 263.24231 89.0 283.261292 120.0 313.273987 540.0 314.277313 96.0 337.276611 100.0 367.282715 93.0 381.957794 85.0 385.269409 140.0 419.249695 210.0 422.305908 110.0 441.238708 80.0 465.23999 210.0 478.32959 1800.0 479.330688 480.0 491.256195 130.0 494.312805 92.0 496.339691 4000.0 497.341888 1400.0 498.338806 130.0 502.331909 410.0 503.323914 130.0 520.341003 190.0 521.35321 140.0 522.374207 120.0 524.31543 100.0 550.325806 1300.0 551.326477 470.0 552.344788 140.0 568.343811 680.0 569.352722 130.0 575.504089 92.0 597.491516 130.0 599.50293 1100.0 600.510986 370.0 601.529724 120.0 619.472412 250.0 620.480713 170.0 621.485901 2900.0 622.483582 1300.0 623.497375 1600.0 624.509277 710.0 625.505371 130.0 645.485413 460.0 646.493408 430.0 647.495911 160.0 743.462585 130.0 744.46228 130.0 745.479309 1700.0 746.475891 830.0 747.48761 310.0 769.48053 330.0 770.480713 170.0 771.487122 130.0 779.553101 80.0 781.561707 92.0 782.554016 140.0 782.60968 87.0 783.579407 140.0 802.537109 84.0 802.589722 130.0 803.534119 140.0 804.547974 2300.0 804.828674 83.0 805.481384 110.0 805.55127 1000.0 806.360413 160.0 806.568909 61000.0 807.43927 110.0 807.57251 32000.0 807.892822 84.0 808.486572 87.0 808.574585 9000.0 809.579224 1400.0 810.591187 160.0 828.548279 320.0 829.537781 300.0 END IONS BEGIN IONS PEPMASS=1350.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based on: CCMSLIB00000223894] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489820 SCANS=3400 104.106796 650.0 125.001099 300.0 184.072906 67000.0 185.076797 3600.0 186.077499 950.0 198.089005 940.0 367.144409 360.0 657.538086 500.0 658.533997 210.0 659.547791 120.0 675.542114 27000.0 676.388428 110.0 676.545898 12000.0 677.55188 2300.0 678.55127 380.0 689.559082 460.0 690.562988 150.0 697.528015 690.0 698.524719 320.0 760.627502 130.0 778.651489 130.0 858.607178 2300.0 859.612915 1000.0 860.612427 300.0 861.635071 81.0 1350.080811 5700.0 1350.963623 97.0 1351.078491 5200.0 1352.083984 2100.0 1353.091309 670.0 END IONS BEGIN IONS PEPMASS=675.543 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489821 SCANS=706 104.110703 140.0 124.999397 710.0 184.073303 42000.0 185.077805 2300.0 186.079407 630.0 474.463715 110.0 675.449219 110.0 675.539917 180.0 676.540405 90.0 679.433472 120.0 END IONS BEGIN IONS PEPMASS=697.524 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based on: CCMSLIB00000223894] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489822 SCANS=768 125.001999 120.0 146.981293 440.0 205.100998 82.0 282.279999 130.0 514.461426 1600.0 515.463074 440.0 516.465271 260.0 638.449829 620.0 639.456604 340.0 640.463074 190.0 697.525574 310.0 699.531372 99.0 700.56543 86.0 END IONS BEGIN IONS PEPMASS=329.27 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based on: CCMSLIB00000223894] [M-H2O+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489823 SCANS=719 95.051102 97.0 124.996498 160.0 184.071793 1400.0 207.127899 150.0 228.231506 150.0 264.269409 1200.0 265.27359 260.0 286.289093 110.0 327.346588 210.0 330.342987 94.0 331.204987 210.0 END IONS BEGIN IONS PEPMASS=338.276 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Sphingomyelin (18:1/14:0) [IIN-based on: CCMSLIB00000223894] [M+2H]2+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489824 SCANS=3437 95.084999 420.0 96.082497 150.0 97.1035 130.0 98.986 500.0 104.1063 160.0 107.0867 220.0 109.102501 180.0 111.123001 88.0 121.102097 320.0 125.0 5300.0 126.005501 93.0 135.116501 110.0 136.122803 91.0 143.009003 100.0 149.133301 96.0 166.023895 85.0 166.062103 120.0 166.158401 94.0 167.066895 120.0 184.072998 86000.0 184.172302 110.0 185.076096 6000.0 186.075897 930.0 194.189499 150.0 198.221405 200.0 208.205902 360.0 211.199005 150.0 222.219803 330.0 224.672394 89.0 225.100098 97.0 228.230301 3200.0 229.235992 630.0 230.235992 96.0 236.2379 1700.0 237.243195 350.0 256.260315 110.0 262.256714 90.0 264.268188 52000.0 265.271698 12000.0 266.276489 910.0 276.136414 90.0 292.300812 160.0 319.170105 130.0 335.207703 100.0 336.191498 180.0 337.204712 100.0 340.352509 98.0 341.273987 140.0 377.25589 180.0 391.271698 150.0 405.289398 120.0 430.306702 610.0 431.308105 89.0 432.325714 84.0 447.335205 200.0 END IONS BEGIN IONS PEPMASS=782.568 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489825 SCANS=2128 99.080101 88.0 109.099197 90.0 124.997902 150.0 135.116196 200.0 146.981796 3300.0 164.992706 150.0 165.156998 130.0 184.073303 22000.0 185.078094 950.0 186.0746 200.0 239.240005 130.0 355.325592 99.0 389.299591 190.0 441.232086 170.0 467.251801 340.0 575.50592 100.0 577.517822 1100.0 578.518127 470.0 579.519409 83.0 599.500122 1400.0 600.499573 450.0 601.509521 190.0 721.472412 96.0 723.392029 91.0 723.496582 880.0 724.494995 360.0 725.497925 170.0 780.545288 130.0 782.565674 1600.0 783.216675 85.0 783.572021 1200.0 784.583313 190.0 785.605774 170.0 786.587524 170.0 END IONS BEGIN IONS PEPMASS=931.624 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489826 SCANS=2261 95.086502 380.0 96.090302 210.0 97.065498 240.0 97.100403 130.0 99.080704 150.0 105.071602 310.0 107.085098 990.0 108.0895 110.0 109.0644 80.0 109.100601 300.0 110.098099 82.0 111.0802 230.0 112.075203 310.0 114.054802 1100.0 115.060898 85.0 117.070503 250.0 119.085899 670.0 121.1008 1100.0 123.079399 410.0 123.116203 480.0 124.077301 85.0 125.095703 690.0 126.094002 93.0 127.559402 81.0 128.063797 170.0 129.068802 140.0 130.048294 170.0 131.085907 980.0 133.101395 1500.0 134.103699 120.0 135.080704 160.0 135.117798 1800.0 136.122498 450.0 137.098206 210.0 138.0961 110.0 142.083099 85.0 143.084106 750.0 144.070694 120.0 144.093201 190.0 144.417404 86.0 145.101501 1300.0 146.105103 600.0 147.076599 120.0 147.115799 2500.0 148.122299 500.0 149.095001 460.0 149.131607 420.0 150.136093 230.0 151.110306 480.0 152.106796 210.0 153.114807 140.0 155.084198 400.0 156.064194 760.0 157.101105 1100.0 158.080902 22000.0 159.083603 1800.0 159.116501 7400.0 160.0867 270.0 160.121506 530.0 161.094498 210.0 161.131104 2600.0 162.1353 360.0 163.109497 540.0 163.146194 640.0 164.112701 220.0 164.150299 93.0 165.069107 88.0 165.128296 1500.0 165.157593 100.0 166.127899 300.0 167.034103 85.0 169.101898 640.0 170.082001 170.0 170.103195 140.0 171.116806 1400.0 172.097397 1700.0 173.095703 400.0 173.132706 1800.0 174.101593 84.0 174.136902 350.0 175.111099 1400.0 175.147598 1700.0 176.113693 100.0 176.153503 350.0 177.127899 940.0 178.129501 130.0 179.080399 98.0 179.145599 360.0 180.144394 120.0 181.099503 240.0 183.115707 1200.0 184.096603 1700.0 185.099503 560.0 185.131302 2000.0 186.111694 890.0 186.133194 410.0 187.112396 750.0 187.148102 2300.0 188.114197 160.0 188.152603 300.0 189.125397 820.0 189.162506 1700.0 190.134293 150.0 190.166595 390.0 191.1427 590.0 191.180496 87.0 192.147003 190.0 193.121597 180.0 193.158905 360.0 194.111801 120.0 194.159195 83.0 195.1203 420.0 196.095703 640.0 197.133804 1800.0 198.112503 3800.0 199.114899 700.0 199.147797 7900.0 200.128098 950.0 200.149704 970.0 201.129501 500.0 201.163101 3300.0 202.166595 550.0 203.141205 1200.0 203.1772 430.0 204.145706 150.0 205.156906 290.0 206.1521 82.0 207.172501 120.0 209.132401 17000.0 210.112305 3200.0 210.134995 3000.0 211.120407 440.0 211.146896 3900.0 212.128098 2900.0 212.686401 87.0 213.129303 860.0 213.163696 14000.0 214.166504 2400.0 215.141693 1200.0 215.179001 2600.0 216.147797 150.0 216.181702 250.0 217.159698 1200.0 218.164093 97.0 219.173996 420.0 220.1772 220.0 221.1297 150.0 222.113693 220.0 223.147202 4300.0 224.127304 4200.0 225.131607 440.0 225.162399 4800.0 226.141998 1100.0 226.169296 900.0 227.142105 25000.0 227.178894 9800.0 228.146103 5000.0 228.182297 2200.0 229.1577 4900.0 229.188797 360.0 230.162506 960.0 231.173492 2600.0 232.170593 330.0 233.188202 150.0 234.1073 82.0 235.1483 260.0 236.127502 470.0 237.162094 2100.0 238.142395 1700.0 239.144806 560.0 239.180298 2000.0 240.1763 400.0 241.158295 6200.0 241.194702 7900.0 242.164001 920.0 242.198807 1500.0 243.174103 3400.0 244.177902 940.0 245.156601 450.0 245.188705 1600.0 246.191406 200.0 248.130203 400.0 249.165207 840.0 250.143005 2600.0 251.145706 480.0 251.180496 950.0 252.160095 2400.0 253.161896 710.0 253.195999 960.0 254.173096 260.0 255.174896 4300.0 255.210495 450.0 256.176086 920.0 256.21579 150.0 257.185089 670.0 258.191895 100.0 259.206696 510.0 259.273712 82.0 262.141693 280.0 263.177795 1100.0 264.160889 2900.0 264.219696 80.0 265.16449 390.0 265.192596 680.0 266.175995 2200.0 267.175507 760.0 268.188995 720.0 269.189789 560.0 270.192688 170.0 271.212311 97.0 273.186798 120.0 276.161285 270.0 277.195099 1400.0 278.17511 2900.0 279.178314 450.0 279.209595 820.0 280.186493 680.0 281.190704 1200.0 281.226013 800.0 282.192413 500.0 282.220093 250.0 283.203888 620.0 283.242096 640.0 284.165497 320.0 284.204407 240.0 285.167603 130.0 288.159393 260.0 290.174011 3000.0 291.177185 610.0 291.203613 350.0 292.189209 2500.0 293.194 410.0 293.225494 3200.0 294.22699 700.0 295.205811 5900.0 295.241394 4700.0 296.210297 1200.0 296.240112 930.0 297.212189 390.0 298.181091 240.0 301.251007 120.0 302.174713 11000.0 303.177795 2500.0 304.190308 9700.0 305.195007 1600.0 306.203186 1200.0 307.210693 400.0 309.221008 1400.0 309.256805 4400.0 310.228302 160.0 310.26059 960.0 311.232086 160.0 311.276398 100.0 313.209412 230.0 314.210907 130.0 316.190186 8200.0 317.193909 1100.0 318.205597 7700.0 318.634003 130.0 319.241486 82000.0 320.244904 22000.0 321.184601 92.0 321.250214 2400.0 322.250214 140.0 322.582794 130.0 327.276093 190.0 328.191895 240.0 330.203186 1200.0 331.21051 400.0 332.221893 1900.0 333.223297 510.0 334.230011 140.0 335.239807 190.0 336.190887 88.0 336.235992 160.0 336.616486 90.0 336.945496 92.0 337.042603 160.0 337.116302 84.0 337.252106 380000.0 337.394409 87.0 337.441315 100.0 337.590302 380.0 337.651215 140.0 337.677002 120.0 337.785004 170.0 337.841614 230.0 337.904907 150.0 337.984985 150.0 338.084808 98.0 338.25531 100000.0 338.490814 100.0 338.594208 84.0 338.632385 120.0 338.758698 120.0 338.881989 87.0 339.084015 94.0 339.259399 13000.0 340.265411 740.0 340.656189 82.0 341.2742 100.0 342.204193 410.0 343.877197 83.0 344.2211 740.0 345.221985 120.0 346.235901 370.0 348.255005 100.0 352.2211 110.0 353.243713 490.0 355.262299 13000.0 356.22229 1600.0 356.265686 3800.0 357.22049 350.0 357.269501 550.0 358.237701 2300.0 359.239807 880.0 366.278015 1600.0 367.281189 310.0 370.237213 9600.0 371.239685 2500.0 372.246094 330.0 373.272186 1600.0 374.280487 360.0 384.249115 260.0 384.289001 260.0 385.256805 91.0 394.273712 8900.0 395.276306 2300.0 396.280212 380.0 400.279388 96.0 408.800995 82.0 409.421204 80.0 409.487 95.0 409.515686 110.0 409.684296 99.0 409.844513 96.0 409.989197 140.0 410.055786 88.0 410.267609 250.0 410.487213 200.0 410.567596 130.0 410.604095 97.0 410.680695 170.0 410.732697 81.0 410.800415 130.0 410.84259 140.0 410.914001 110.0 410.978302 130.0 411.008392 160.0 411.061188 220.0 411.119385 190.0 411.149597 240.0 411.185303 120.0 411.240906 220.0 411.261414 210.0 411.317688 140.0 411.34729 170.0 411.392609 180.0 411.427399 120.0 411.476288 150.0 411.528198 250.0 411.568909 130.0 411.609802 220.0 411.664886 320.0 411.709595 160.0 411.746094 220.0 411.806702 200.0 411.843689 260.0 411.905792 230.0 411.984894 300.0 412.038086 320.0 412.063995 350.0 412.284607 840000.0 412.551514 120.0 412.582703 220.0 412.662903 13000.0 412.733612 1600.0 412.941589 9700.0 413.001007 9100.0 413.083099 200.0 413.133209 160.0 413.287201 590000.0 413.551208 88.0 413.663391 7500.0 413.80661 86.0 413.869507 99.0 413.945099 4100.0 414.004486 530.0 414.16449 80.0 414.210602 84.0 414.290497 91000.0 414.439209 120.0 414.532715 88.0 414.57251 85.0 414.618011 160.0 414.656189 180.0 414.669495 180.0 414.726288 110.0 414.890411 90.0 414.925507 160.0 414.989899 110.0 415.224609 93.0 415.293091 9100.0 415.475403 91.0 415.53421 98.0 415.579193 91.0 415.635406 140.0 415.658203 140.0 415.785706 90.0 415.823914 190.0 415.881897 170.0 415.927795 110.0 415.9711 320.0 416.016205 160.0 416.097992 110.0 416.131195 150.0 416.168091 250.0 416.294891 530.0 416.440613 110.0 416.597412 91.0 416.907715 140.0 416.941101 93.0 416.991791 110.0 417.116486 88.0 417.166901 92.0 417.285889 110.0 417.998505 80.0 418.227509 92.0 424.303986 91.0 426.015198 90.0 426.838501 110.0 428.382507 130.0 428.590393 85.0 428.730804 86.0 428.969696 150.0 429.036804 110.0 429.261108 150.0 429.283203 140.0 429.332092 86.0 429.452209 86.0 429.5625 180.0 429.615112 190.0 429.662201 120.0 429.711212 130.0 429.748291 170.0 429.821106 130.0 429.849213 140.0 429.889801 180.0 429.922791 200.0 429.952698 180.0 430.017395 180.0 430.109406 320.0 430.294891 830000.0 430.588104 130.0 430.611206 120.0 430.681488 6200.0 430.754608 270.0 430.965302 3700.0 431.027313 2800.0 431.101715 210.0 431.166595 180.0 431.297791 390000.0 431.452301 140.0 431.687195 910.0 431.773285 160.0 431.994293 210.0 432.036011 240.0 432.077087 140.0 432.143707 140.0 432.178711 96.0 432.300598 63000.0 432.665588 180.0 432.934998 110.0 432.962311 140.0 432.999695 84.0 433.302887 5000.0 433.652588 130.0 433.926605 110.0 433.963806 130.0 434.018005 130.0 434.104309 100.0 434.161285 130.0 434.198212 130.0 434.2341 130.0 434.259888 84.0 434.304901 290.0 435.179596 83.0 435.299194 81.0 435.332001 84.0 437.573792 83.0 444.982788 100.0 446.829315 80.0 447.552887 87.0 447.84201 86.0 447.903107 89.0 448.023987 120.0 448.080688 180.0 448.172394 240.0 448.304993 460000.0 448.69519 440.0 448.734589 170.0 448.786987 85.0 448.961212 140.0 449.017914 140.0 449.0914 94.0 449.187714 100.0 449.222595 120.0 449.308594 130000.0 449.580414 83.0 449.735504 120.0 450.031586 89.0 450.311401 22000.0 451.314606 1800.0 452.081604 160.0 452.136597 140.0 452.225098 86.0 452.977814 110.0 454.973297 87.0 464.31189 130.0 464.627686 85.0 464.841614 100.0 465.292389 120.0 465.450806 80.0 465.514709 82.0 465.827515 89.0 465.986298 130.0 466.156494 140.0 466.208008 230.0 466.315887 390000.0 466.609589 83.0 466.718506 1900.0 466.787689 170.0 466.833191 94.0 466.933594 86.0 467.014008 1300.0 467.078186 1100.0 467.204102 84.0 467.319305 150000.0 467.436707 99.0 467.615906 82.0 467.725189 150.0 467.764496 170.0 467.805786 200.0 468.031708 150.0 468.088196 190.0 468.322296 25000.0 469.322815 1900.0 470.328888 230.0 896.628418 90.0 913.620789 630.0 914.617676 480.0 915.61731 150.0 931.447693 97.0 931.624023 23000.0 932.627502 12000.0 933.628784 4700.0 934.63208 780.0 935.649414 110.0 END IONS BEGIN IONS PEPMASS=953.605 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489827 SCANS=2267 187.151505 120.0 337.254608 210.0 338.252411 250.0 339.252411 97.0 412.285095 1400.0 413.289703 930.0 414.296509 130.0 430.296387 1000.0 431.302307 700.0 432.305206 260.0 448.309113 510.0 449.308807 410.0 450.313202 160.0 466.320007 820.0 467.319611 710.0 468.326904 270.0 469.322113 160.0 483.249207 110.0 486.283905 140.0 488.215088 97.0 488.298492 34000.0 489.301086 8400.0 490.304504 1200.0 491.301208 150.0 500.216003 100.0 504.262085 580.0 505.259888 230.0 506.306702 260.0 507.305786 87.0 507.757507 93.0 520.232483 230.0 521.23761 210.0 522.28302 140.0 522.776978 92.0 619.33252 98.0 953.612915 370.0 954.619873 160.0 969.564026 200.0 970.582886 140.0 971.580872 89.0 END IONS BEGIN IONS PEPMASS=466.316 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489828 SCANS=112 95.086098 5000.0 96.089302 510.0 97.066399 350.0 97.101402 760.0 98.0588 130.0 98.102203 210.0 99.043297 120.0 99.080498 140.0 100.074898 85.0 101.059303 89.0 103.057297 230.0 105.070702 8500.0 106.0737 470.0 107.051697 82.0 107.085701 12000.0 108.089798 1100.0 109.064796 830.0 109.100998 7100.0 110.061203 220.0 110.105003 610.0 111.081001 1100.0 111.113899 230.0 112.036003 110.0 112.075104 2200.0 113.076897 97.0 113.095398 200.0 114.055496 1800.0 115.0606 180.0 116.065598 88.0 117.069504 1300.0 118.071297 120.0 119.050301 120.0 119.085297 14000.0 120.089302 1000.0 121.063599 360.0 121.100502 9800.0 122.104301 1100.0 123.080399 4500.0 123.116302 4300.0 124.084396 430.0 124.119598 520.0 125.095596 2500.0 125.130402 250.0 126.0923 670.0 128.061096 520.0 128.6026 83.0 129.069397 1700.0 129.134903 85.0 130.050201 1600.0 130.074493 280.0 131.054504 97.0 131.085007 9800.0 132.088593 1100.0 133.063202 120.0 133.1008 15000.0 134.103607 1800.0 135.079895 2200.0 135.116104 10000.0 136.083893 220.0 136.119797 970.0 137.095306 4400.0 137.132507 820.0 138.091797 2700.0 139.095398 310.0 139.1129 730.0 140.071198 1100.0 140.1082 340.0 141.070602 390.0 142.0495 380.0 142.083405 850.0 143.041901 89.0 143.085098 9400.0 144.065506 350.0 144.0905 1600.0 145.100601 20000.0 146.103302 2700.0 147.079697 910.0 147.116394 21000.0 148.0811 220.0 148.119995 2900.0 149.095703 6700.0 149.132294 5000.0 150.098495 830.0 150.136795 610.0 151.112396 2100.0 151.144806 360.0 152.106796 3400.0 153.110504 390.0 153.127304 390.0 154.089203 140.0 154.125305 350.0 155.085205 4500.0 156.065399 3900.0 156.091797 950.0 157.069504 270.0 157.100693 20000.0 158.080902 59000.0 159.082901 4800.0 159.116592 35000.0 160.084396 400.0 160.119507 4900.0 161.096802 2200.0 161.132095 19000.0 161.733307 85.0 162.104706 170.0 162.136093 2100.0 163.111603 5200.0 163.147293 2300.0 164.108704 620.0 164.149094 230.0 165.067596 210.0 165.126999 2100.0 166.061096 82.0 166.087997 500.0 166.122696 1700.0 167.084396 820.0 167.126099 340.0 168.094894 390.0 168.139404 160.0 169.100601 12000.0 170.079102 690.0 170.104599 1900.0 170.156998 86.0 171.085403 180.0 171.116699 23000.0 172.0961 3500.0 172.120499 3400.0 173.095398 2200.0 173.132004 14000.0 174.098206 340.0 174.134903 1900.0 175.111206 9300.0 175.1474 11000.0 175.714294 130.0 176.1147 1500.0 176.151001 1300.0 177.126801 7700.0 177.160706 780.0 178.084396 150.0 178.128494 970.0 178.164703 82.0 179.087799 610.0 179.145493 650.0 180.099899 1100.0 180.137894 550.0 181.100906 3500.0 181.148605 84.0 182.106003 820.0 183.116196 19000.0 184.097 7900.0 184.119507 3400.0 185.095993 7000.0 185.131897 27000.0 185.179001 88.0 186.110306 2800.0 186.135498 4000.0 187.111496 7400.0 187.147797 15000.0 188.114807 1200.0 188.151093 2000.0 189.126495 11000.0 189.162598 5800.0 190.128693 1100.0 190.165802 1000.0 191.108795 180.0 191.142303 3800.0 191.177902 220.0 191.2005 83.0 192.099792 150.0 192.145599 510.0 192.183807 130.0 193.099106 620.0 193.122498 320.0 193.159393 570.0 194.110397 1300.0 194.162292 230.0 195.116699 5500.0 196.099503 1200.0 196.122604 2100.0 197.1315 17000.0 197.187698 97.0 198.112198 15000.0 199.112701 2800.0 199.147598 68000.0 200.128799 2700.0 200.151306 10000.0 200.9375 94.0 201.126404 3500.0 201.163101 19000.0 202.130798 500.0 202.167099 2300.0 203.142502 8000.0 203.1772 1100.0 204.1035 120.0 204.143997 1200.0 204.181 250.0 205.122894 370.0 205.157501 1700.0 205.193802 80.0 206.117493 160.0 206.158203 530.0 207.115799 1100.0 207.169205 270.0 208.097794 230.0 208.123993 560.0 209.024902 85.0 209.132004 100000.0 209.325806 80.0 210.135696 19000.0 211.113602 890.0 211.147202 46000.0 212.128006 8700.0 212.150299 7500.0 213.127701 5000.0 213.1633 85000.0 213.218597 91.0 213.261398 87.0 213.304199 110.0 213.418594 83.0 214.132004 950.0 214.167007 15000.0 215.142105 6200.0 215.178299 15000.0 216.145203 1000.0 216.182205 2500.0 217.158493 4400.0 217.189102 590.0 218.159302 860.0 218.199005 130.0 219.130798 150.0 219.175003 1600.0 220.128799 160.0 220.175903 150.0 221.131393 1600.0 221.185898 180.0 222.110794 390.0 222.136505 420.0 222.185806 170.0 223.147598 20000.0 223.550507 82.0 224.128494 6900.0 224.146805 4900.0 225.130798 1200.0 225.1633 37000.0 226.166397 6300.0 227.046005 89.0 227.142593 110000.0 227.179092 44000.0 227.5737 86.0 228.146301 19000.0 228.182297 9000.0 229.157806 28000.0 229.191696 1700.0 230.160904 4700.0 230.201401 120.0 231.173706 7600.0 232.1315 300.0 232.175903 1500.0 233.145905 110.0 233.186401 270.0 234.112198 160.0 234.143707 270.0 234.192596 100.0 235.147202 4300.0 236.128204 1400.0 236.153793 760.0 237.163498 18000.0 238.143799 4200.0 238.166107 3900.0 239.144501 1000.0 239.178497 16000.0 239.224594 88.0 240.1819 3000.0 241.158295 21000.0 241.194504 28000.0 242.161606 3700.0 242.197906 5100.0 243.174393 24000.0 244.176804 3600.0 245.153 1200.0 245.189301 4000.0 246.160202 310.0 246.192703 850.0 247.145401 140.0 247.169098 470.0 248.126495 420.0 248.153503 330.0 249.163605 6000.0 250.1436 6300.0 251.145096 820.0 251.179504 7600.0 252.159302 4100.0 252.181595 1900.0 253.159302 3800.0 253.194305 9000.0 254.161697 780.0 254.200699 4200.0 255.173904 16000.0 255.209198 4100.0 256.175812 2900.0 256.216003 650.0 257.189301 3700.0 258.191193 840.0 259.169189 590.0 259.203888 650.0 260.167511 320.0 261.165497 300.0 262.144989 720.0 263.179199 11000.0 264.159912 5500.0 265.194214 7600.0 266.17511 2200.0 266.196289 1700.0 267.174286 3800.0 267.20871 2800.0 268.179688 1300.0 268.212708 590.0 269.190094 3600.0 270.191803 880.0 271.202087 650.0 272.199097 230.0 273.185303 580.0 274.177887 240.0 276.155609 580.0 276.183807 430.0 277.195099 9600.0 278.176392 3200.0 278.195709 2800.0 279.178406 660.0 279.2099 5100.0 280.216003 970.0 281.189209 8100.0 281.226013 3900.0 282.193695 1500.0 282.229614 990.0 283.204987 3100.0 283.242188 1500.0 284.162506 360.0 284.206604 1000.0 284.240387 500.0 285.210602 340.0 286.178406 160.0 287.182098 120.0 288.156494 170.0 288.188904 140.0 289.1651 120.0 289.194 150.0 290.174103 3300.0 291.17749 580.0 291.210907 3300.0 292.037415 89.0 292.190002 2100.0 293.2258 21000.0 294.229187 5100.0 295.204987 17000.0 295.241302 29000.0 296.208405 4300.0 296.246002 6200.0 297.217285 490.0 297.251892 350.0 298.184113 130.0 299.198303 150.0 299.2323 84.0 300.194702 150.0 300.236786 80.0 301.215302 110.0 302.175293 4900.0 303.178406 860.0 304.190002 11000.0 305.193695 1900.0 306.205505 2800.0 307.211792 940.0 308.212189 240.0 308.250885 150.0 309.221313 3800.0 309.256805 16000.0 310.223297 890.0 310.260712 3400.0 311.233398 1200.0 312.191498 93.0 312.237488 410.0 313.213196 1100.0 313.253204 990.0 314.214294 320.0 314.252899 260.0 316.190094 3400.0 317.196991 750.0 317.222107 410.0 318.205597 11000.0 319.241302 150000.0 319.319 94.0 319.42981 80.0 320.101501 100.0 320.177704 98.0 320.244598 38000.0 320.343201 91.0 321.247711 4100.0 321.630798 89.0 322.252197 430.0 324.230988 300.0 325.251892 120.0 327.235901 110.0 327.263885 320.0 328.191986 390.0 328.268188 87.0 329.198303 140.0 330.205902 2100.0 331.21109 340.0 332.222412 2000.0 333.220001 500.0 335.237213 520.0 336.131805 110.0 336.235413 140.0 336.256989 110.0 337.026611 140.0 337.057892 93.0 337.251709 280000.0 337.586304 100.0 337.65799 92.0 337.706909 150.0 338.147491 110.0 338.255615 70000.0 339.258789 8000.0 340.223206 140.0 340.264008 600.0 340.534393 90.0 340.613007 86.0 341.456604 87.0 342.205597 580.0 343.212891 180.0 344.221191 910.0 345.225006 250.0 346.23941 680.0 347.234802 140.0 349.257294 100.0 350.286896 97.0 352.231415 190.0 353.247406 320.0 354.24939 93.0 355.263 10000.0 356.225098 1100.0 356.266205 2300.0 357.221893 570.0 357.266907 420.0 358.235809 5100.0 359.240509 1100.0 360.241302 190.0 366.279785 2300.0 367.280212 610.0 370.237213 4400.0 371.241486 900.0 372.241486 140.0 373.274597 300.0 374.268188 110.0 383.239807 100.0 384.256012 360.0 384.291199 280.0 385.2565 97.0 386.262207 110.0 394.27359 4800.0 395.275513 1100.0 396.281891 260.0 397.250488 100.0 402.296112 110.0 410.27301 120.0 411.288788 140.0 411.572693 83.0 411.673004 120.0 411.76059 150.0 411.915192 110.0 412.091003 99.0 412.283905 310000.0 412.419708 120.0 412.662811 350.0 412.728607 92.0 412.939209 200.0 412.968506 200.0 412.993195 250.0 413.122192 84.0 413.189209 100.0 413.286896 84000.0 413.660492 93.0 414.289612 12000.0 414.622101 87.0 414.974213 95.0 415.297607 810.0 415.918488 120.0 430.29541 25000.0 431.297394 5500.0 432.302612 630.0 433.296509 86.0 448.305115 1100.0 449.313812 390.0 466.316803 93.0 END IONS BEGIN IONS PEPMASS=430.294 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489829 SCANS=1350 95.085999 990.0 96.088898 150.0 97.0653 150.0 98.060898 110.0 99.080597 200.0 105.0709 1500.0 106.074097 220.0 107.085602 2000.0 108.089104 250.0 109.065102 450.0 109.1007 700.0 109.162498 83.0 110.104103 130.0 111.078903 170.0 112.073502 270.0 114.059402 130.0 117.070396 230.0 118.072403 210.0 119.0849 1400.0 120.091698 83.0 121.064102 94.0 121.1007 1800.0 123.0802 690.0 123.115501 690.0 125.0951 470.0 126.093697 110.0 129.069702 330.0 130.050507 430.0 131.084503 1400.0 132.088699 130.0 133.102203 2800.0 134.104904 320.0 135.080002 430.0 135.116592 1800.0 136.117706 91.0 137.096298 650.0 138.091202 200.0 140.072403 98.0 140.110199 140.0 141.073196 150.0 142.048004 82.0 142.085098 150.0 143.084793 1700.0 144.065002 140.0 144.087799 270.0 145.100998 3300.0 146.106201 340.0 147.084106 130.0 147.117004 3100.0 148.121399 300.0 149.096298 920.0 149.133896 750.0 150.102005 130.0 150.142105 170.0 151.110397 360.0 152.107407 500.0 153.113907 140.0 153.134003 92.0 155.085999 830.0 156.065506 510.0 156.090607 290.0 157.101807 4300.0 158.0811 7300.0 159.082993 570.0 159.117996 5000.0 160.0858 170.0 160.120407 440.0 161.093903 230.0 161.132294 2900.0 162.1353 300.0 163.112198 900.0 163.147202 540.0 164.103699 95.0 165.125305 130.0 166.094406 110.0 166.1241 310.0 169.101395 2400.0 170.106094 200.0 171.089203 89.0 171.116501 3500.0 172.098297 350.0 172.121597 850.0 173.097 780.0 173.132797 2400.0 174.094299 120.0 174.133896 430.0 175.111404 1700.0 175.146606 1800.0 176.114105 400.0 176.147598 130.0 177.126602 1200.0 177.161697 190.0 178.126694 300.0 179.082993 140.0 179.143005 200.0 180.103394 88.0 181.100693 650.0 182.107193 230.0 183.116501 3900.0 184.097595 1100.0 184.123901 930.0 185.096695 930.0 185.132095 5000.0 186.102295 300.0 186.136002 900.0 187.111603 1000.0 187.147903 3100.0 188.109299 230.0 188.152695 520.0 189.128006 1400.0 189.162598 880.0 190.132904 200.0 191.144302 500.0 191.182007 92.0 192.145401 160.0 193.102997 160.0 193.152206 160.0 194.109406 300.0 195.116898 1700.0 196.095596 97.0 196.121307 290.0 197.132797 2600.0 198.112701 1700.0 198.1371 770.0 199.111298 300.0 199.1483 11000.0 200.125793 280.0 200.151703 1700.0 201.127502 600.0 201.1633 3000.0 202.1315 180.0 202.165604 390.0 203.143097 1100.0 203.179993 300.0 205.158707 130.0 206.115295 81.0 207.123795 120.0 208.125305 130.0 209.132706 13000.0 210.135803 2700.0 211.147095 6700.0 212.129105 890.0 212.150696 1200.0 213.126297 420.0 213.163696 13000.0 214.136902 270.0 214.164795 2300.0 215.143097 990.0 215.178497 2000.0 216.141495 180.0 216.182098 460.0 217.158798 960.0 218.160294 240.0 219.171997 300.0 221.131607 260.0 222.120407 89.0 223.149002 2700.0 224.129593 740.0 225.132095 200.0 225.1642 5500.0 226.165695 660.0 227.142807 14000.0 227.178604 7600.0 228.145798 2600.0 228.181305 1300.0 229.157806 3400.0 230.163803 670.0 231.174896 1500.0 232.180298 190.0 233.187302 110.0 235.147995 840.0 236.127396 210.0 236.156693 200.0 237.163605 2700.0 238.141205 610.0 238.167892 790.0 239.143997 380.0 239.178497 2500.0 240.184998 290.0 241.158401 2800.0 241.194305 4900.0 242.164703 500.0 242.195908 790.0 243.173706 2500.0 244.177902 990.0 245.151993 110.0 245.191406 680.0 247.158203 120.0 249.162399 1100.0 250.146393 490.0 250.164001 360.0 251.145294 180.0 251.180099 1200.0 252.159103 330.0 252.186295 450.0 253.158096 360.0 253.195007 1500.0 254.158997 87.0 254.202301 760.0 255.174698 2200.0 255.211502 530.0 256.177612 390.0 256.211609 210.0 257.190887 430.0 258.188995 140.0 259.201202 180.0 260.20929 210.0 263.176788 1600.0 264.159912 560.0 265.195587 940.0 266.169891 110.0 266.192688 180.0 267.174103 310.0 267.206299 260.0 268.175415 330.0 269.186615 560.0 270.187714 120.0 271.203003 91.0 272.21051 120.0 277.193207 1600.0 278.177795 330.0 279.209991 940.0 280.217499 200.0 281.191711 1100.0 281.22641 500.0 282.193787 150.0 282.234894 140.0 283.207306 440.0 284.205597 120.0 290.173309 230.0 291.207489 480.0 292.189301 350.0 293.227112 3400.0 294.227112 940.0 295.205109 2000.0 295.241791 3800.0 296.203888 350.0 296.245392 780.0 297.208801 110.0 297.252106 95.0 302.172485 250.0 303.179504 100.0 304.190613 1000.0 305.199799 120.0 305.220886 120.0 306.210785 190.0 308.213989 93.0 309.175995 80.0 309.221985 560.0 309.257904 2100.0 310.221985 230.0 310.261414 420.0 311.23819 170.0 311.267212 97.0 312.234894 130.0 313.255707 140.0 316.187592 210.0 317.233185 150.0 318.207306 1100.0 319.242188 15000.0 320.244385 3300.0 321.247009 420.0 328.190186 110.0 330.204987 200.0 332.217987 130.0 335.232788 130.0 337.252197 24000.0 338.254395 5500.0 339.259888 540.0 344.220795 86.0 347.235107 120.0 355.261993 940.0 356.220306 220.0 356.269104 180.0 357.220001 100.0 358.238312 310.0 359.23999 130.0 360.240387 90.0 366.278992 200.0 367.285095 140.0 370.240204 310.0 394.271301 440.0 395.276611 120.0 397.25769 130.0 412.283997 20000.0 413.287811 5300.0 414.290314 1000.0 430.296112 1400.0 431.302307 360.0 432.291901 110.0 END IONS BEGIN IONS PEPMASS=948.651 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489830 SCANS=2268 114.059402 83.0 121.105301 85.0 126.021698 530.0 147.118301 82.0 158.082001 360.0 159.114899 120.0 161.131393 260.0 173.136307 95.0 174.132401 99.0 175.112701 130.0 175.145203 210.0 177.124298 89.0 189.161194 340.0 191.142502 160.0 198.1138 160.0 199.142899 120.0 201.162292 1000.0 202.167099 210.0 203.138504 95.0 208.063705 890.0 209.134003 200.0 211.145401 81.0 213.165802 380.0 214.173996 100.0 215.1754 440.0 216.182907 360.0 217.193695 150.0 223.1474 93.0 225.164795 160.0 227.144104 790.0 227.179199 260.0 228.141495 200.0 237.170105 140.0 238.143097 200.0 241.192398 110.0 243.172104 230.0 243.217499 150.0 249.163193 80.0 250.139603 130.0 252.163101 80.0 255.204102 85.0 257.18689 99.0 274.110291 200.0 285.264313 84.0 288.126709 430.0 290.175812 230.0 300.132812 120.0 302.141296 150.0 304.19339 310.0 305.193115 170.0 314.142792 340.0 316.157013 240.0 319.240906 1500.0 320.245514 360.0 321.263 440.0 322.257904 140.0 330.168488 110.0 332.226501 91.0 337.251892 7500.0 338.255402 2200.0 339.267792 2500.0 340.264801 340.0 341.270203 130.0 342.172699 92.0 344.181091 130.0 354.171906 680.0 355.171387 220.0 355.261108 230.0 356.183807 130.0 356.265411 120.0 358.202911 130.0 358.240295 100.0 368.188293 220.0 370.239899 240.0 371.238495 110.0 382.206696 520.0 383.206207 99.0 384.217285 87.0 394.269409 180.0 396.280396 120.0 398.231415 93.0 408.225006 96.0 412.283691 47000.0 413.286591 13000.0 414.296509 4800.0 415.303314 670.0 416.143402 83.0 416.304108 180.0 426.298706 2700.0 427.306885 540.0 428.301697 150.0 429.297485 120.0 430.294586 46000.0 431.297913 12000.0 432.301514 2600.0 433.312195 390.0 443.258911 130.0 444.310303 1000.0 445.312592 390.0 446.313202 210.0 447.315887 110.0 448.304596 25000.0 449.310303 6700.0 450.308807 1300.0 451.312012 270.0 460.305603 160.0 461.30481 80.0 462.264008 820.0 462.321411 750.0 462.996704 80.0 463.275391 310.0 463.327606 370.0 464.282501 60000.0 464.757904 130.0 464.810394 80.0 465.285614 17000.0 466.031311 96.0 466.315491 52000.0 467.319885 13000.0 468.322388 2400.0 469.317291 310.0 470.27771 120.0 479.318512 290.0 480.280609 200.0 480.330414 1600.0 481.277313 81.0 481.335693 520.0 482.292786 7400.0 483.293915 2200.0 483.34259 1900.0 484.294312 630.0 484.341187 620.0 485.291412 190.0 485.339203 82.0 486.284088 89.0 488.244507 170.0 488.297913 14000.0 489.299591 670.0 500.248199 92.0 500.3013 1300.0 501.302002 280.0 502.212708 110.0 502.313202 84.0 504.263794 1100.0 505.26239 380.0 520.236206 750.0 522.286987 420.0 523.283813 190.0 931.625427 1600.0 932.628418 1000.0 933.628113 410.0 934.643372 87.0 953.599609 230.0 969.574524 630.0 970.5802 370.0 971.598572 120.0 985.557922 87.0 987.596313 120.0 END IONS BEGIN IONS PEPMASS=448.305 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489831 SCANS=1090 95.085701 890.0 97.065201 150.0 97.1017 220.0 105.069901 2000.0 106.073502 260.0 107.085197 1800.0 108.091003 200.0 109.101997 1400.0 110.105499 320.0 111.078796 220.0 111.114799 120.0 112.075996 310.0 114.057198 89.0 117.068802 550.0 118.074303 250.0 119.085503 2000.0 120.088997 460.0 121.062897 120.0 121.100403 1700.0 122.1063 85.0 123.080704 1300.0 123.117302 610.0 124.080803 92.0 124.115997 150.0 125.093597 360.0 126.086403 120.0 127.073601 110.0 128.060104 100.0 129.065903 230.0 130.051895 230.0 130.072906 96.0 131.085907 2000.0 132.088394 260.0 133.067307 110.0 133.100601 1800.0 134.102798 170.0 135.080093 440.0 135.115494 1700.0 136.121506 250.0 137.097 400.0 138.093002 330.0 139.089798 81.0 139.108093 92.0 140.068298 98.0 141.071594 140.0 142.074005 120.0 142.121796 80.0 143.085205 2000.0 144.065796 100.0 144.086304 200.0 145.101105 3100.0 146.102798 390.0 147.078903 190.0 147.116394 3700.0 148.118698 420.0 149.095703 1000.0 149.130493 990.0 150.099701 170.0 151.112503 360.0 152.108307 320.0 153.108505 89.0 153.127899 100.0 155.085495 880.0 156.066498 400.0 156.093201 250.0 157.101105 4100.0 158.080994 8300.0 159.082397 450.0 159.115997 5800.0 160.121307 660.0 161.0952 510.0 161.132706 3000.0 163.114502 470.0 163.145096 600.0 164.113403 320.0 165.125793 320.0 166.083496 130.0 166.124405 400.0 167.083298 160.0 167.1259 150.0 168.090103 94.0 169.100601 2000.0 170.080795 160.0 170.105392 500.0 171.080505 170.0 171.115601 4000.0 172.095901 380.0 172.121201 600.0 173.096497 490.0 173.131699 2600.0 174.135696 240.0 175.111404 1700.0 175.1474 1700.0 176.114105 160.0 176.149399 88.0 177.125595 1400.0 178.123505 170.0 179.138397 130.0 180.095703 110.0 181.1008 560.0 182.111801 160.0 182.395996 93.0 183.117004 4400.0 184.096603 1200.0 184.119598 500.0 185.096497 1500.0 185.132004 4800.0 186.102295 200.0 186.134995 930.0 187.110794 1400.0 187.148697 2400.0 188.114395 280.0 188.151993 620.0 189.126602 1500.0 189.162506 930.0 190.136093 250.0 190.173004 120.0 191.106293 94.0 191.141098 450.0 192.146698 89.0 193.155304 80.0 194.105698 82.0 195.116806 780.0 196.093002 170.0 196.122299 630.0 197.093201 160.0 197.131699 2900.0 198.112198 2200.0 198.134506 580.0 199.113998 430.0 199.147598 10000.0 200.150406 1800.0 201.127701 560.0 201.162003 2900.0 202.164795 340.0 203.140106 930.0 203.174698 230.0 204.140701 150.0 205.127396 140.0 205.160095 200.0 206.126297 88.0 206.163101 130.0 207.117401 280.0 209.131805 15000.0 210.110901 820.0 210.135101 3200.0 211.115494 220.0 211.147293 8300.0 212.129303 1300.0 212.149506 1600.0 213.127304 830.0 213.1633 13000.0 214.135605 250.0 214.165695 1700.0 215.144608 880.0 215.178406 2800.0 216.145004 140.0 216.182007 420.0 217.156601 980.0 218.163406 220.0 219.167404 110.0 220.126602 88.0 221.130203 280.0 222.136597 130.0 222.182999 100.0 223.147797 2800.0 224.130997 800.0 225.129898 340.0 225.162994 5900.0 226.166504 1000.0 227.142395 15000.0 227.178299 7500.0 228.145493 2200.0 228.182602 1700.0 229.157196 3900.0 229.190796 340.0 230.162598 820.0 231.173294 1400.0 232.127304 82.0 232.166794 150.0 233.150497 87.0 233.194 95.0 234.150604 140.0 235.145294 700.0 236.128098 120.0 237.163895 2700.0 238.166199 660.0 239.141296 160.0 239.179199 2300.0 240.159805 180.0 240.184402 680.0 241.1577 2900.0 241.194397 3800.0 242.162201 410.0 242.1987 1000.0 243.173294 3500.0 244.174896 330.0 245.1884 620.0 246.190994 140.0 247.192505 110.0 248.157394 160.0 249.1633 960.0 250.143402 910.0 251.145798 110.0 251.177307 990.0 252.157104 280.0 252.184204 260.0 253.155396 560.0 253.192001 1400.0 254.201294 830.0 255.174103 1800.0 255.209305 900.0 256.174194 630.0 257.188202 350.0 258.191711 180.0 261.186096 94.0 263.178894 1700.0 264.161285 530.0 265.161011 190.0 265.194885 910.0 266.172913 240.0 266.197998 370.0 267.172089 600.0 267.207214 260.0 268.177094 150.0 268.213013 82.0 269.190796 770.0 269.230408 87.0 270.198792 120.0 271.205414 130.0 276.155914 150.0 277.194214 1600.0 278.173798 590.0 279.208008 1100.0 280.179504 130.0 280.217102 290.0 281.190704 1200.0 281.225311 450.0 282.195587 130.0 282.230499 180.0 283.207214 800.0 284.163696 230.0 286.183685 150.0 290.178986 200.0 291.174194 180.0 291.210785 360.0 292.191986 470.0 293.225311 3400.0 294.231415 710.0 295.204498 3000.0 295.239502 4700.0 296.208008 480.0 296.242004 720.0 297.206604 130.0 299.202606 82.0 302.176788 370.0 303.178406 160.0 304.189514 1500.0 305.192688 360.0 306.208405 450.0 307.207489 130.0 307.235413 180.0 309.220886 730.0 309.258301 2300.0 310.218994 130.0 310.26001 510.0 311.243988 240.0 313.209991 140.0 313.244904 180.0 316.189087 620.0 317.186798 100.0 318.204193 1500.0 319.240997 17000.0 320.243988 4700.0 321.248901 620.0 330.210785 320.0 332.222809 170.0 333.226898 81.0 335.239288 150.0 336.247406 100.0 337.251709 29000.0 338.254791 7200.0 339.261414 520.0 340.258514 120.0 342.20639 100.0 346.237091 180.0 355.263702 1200.0 356.220612 220.0 356.266388 490.0 358.237213 540.0 359.23941 190.0 366.276489 220.0 370.238098 500.0 371.242615 130.0 372.252411 92.0 373.271393 180.0 384.252411 200.0 394.276215 390.0 410.261414 92.0 412.283997 26000.0 413.287598 6400.0 414.289795 910.0 415.2948 110.0 430.293915 2000.0 431.295685 660.0 432.293793 160.0 448.308289 140.0 END IONS BEGIN IONS PEPMASS=1396.93 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [3M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489832 SCANS=2262 105.076897 85.0 114.056999 230.0 128.114807 86.0 143.081894 87.0 149.131805 110.0 157.097 88.0 158.079102 510.0 159.080795 99.0 159.118805 250.0 172.094498 130.0 173.132706 130.0 175.111694 140.0 183.116592 150.0 184.095901 85.0 187.116699 110.0 189.160202 84.0 196.098404 88.0 197.132706 98.0 198.110992 130.0 199.146301 420.0 201.164597 94.0 209.131104 580.0 210.134506 80.0 211.145706 120.0 212.1241 110.0 212.152496 110.0 213.163605 360.0 214.167404 150.0 215.180099 96.0 223.144699 160.0 225.166794 100.0 227.143204 650.0 227.175705 510.0 228.146194 87.0 229.154602 130.0 241.158493 120.0 241.197006 380.0 242.161499 110.0 242.201096 130.0 243.178406 200.0 250.144897 94.0 255.177902 140.0 255.218796 88.0 264.156403 230.0 266.184601 160.0 278.177002 160.0 290.181702 160.0 292.189697 110.0 294.234985 84.0 295.202606 370.0 295.244293 99.0 302.181488 370.0 304.187897 450.0 309.26059 140.0 316.183197 150.0 318.209686 420.0 319.240692 2500.0 320.242493 460.0 321.244598 110.0 330.214294 120.0 331.208008 99.0 332.225006 100.0 336.770508 96.0 337.252014 18000.0 338.25589 4200.0 339.259491 760.0 355.263489 690.0 356.266693 110.0 358.232086 89.0 370.236908 750.0 371.242706 200.0 373.275085 220.0 394.270905 170.0 395.28241 190.0 402.996613 82.0 411.8479 110.0 412.062897 99.0 412.283386 200000.0 412.394501 92.0 412.472687 87.0 412.57019 130.0 412.648895 110.0 412.6922 110.0 412.959106 130.0 413.172394 120.0 413.200012 150.0 413.287415 56000.0 414.290405 7800.0 414.768005 85.0 415.291992 1000.0 416.299194 94.0 427.276611 80.0 428.133606 82.0 428.325287 160.0 429.137787 94.0 429.312805 140.0 429.49411 81.0 429.853088 120.0 429.940094 130.0 430.01239 86.0 430.095215 160.0 430.138 170.0 430.294312 460000.0 430.448212 120.0 430.493011 110.0 430.530609 100.0 430.558685 140.0 430.629913 140.0 430.67981 200.0 430.7612 110.0 430.812714 190.0 430.934998 180.0 430.95929 190.0 430.996613 150.0 431.034302 150.0 431.093292 82.0 431.185608 96.0 431.297791 130000.0 431.395996 92.0 431.427399 150.0 431.498108 120.0 431.631805 150.0 431.675293 81.0 431.79361 110.0 431.941986 85.0 432.202087 140.0 432.301208 20000.0 432.398193 98.0 432.437195 97.0 432.736298 95.0 432.767212 80.0 433.037994 82.0 433.09079 82.0 433.305511 1700.0 433.569397 81.0 433.686401 82.0 434.125702 98.0 434.224213 97.0 434.309204 240.0 434.585693 81.0 435.598206 87.0 444.091614 85.0 444.40979 97.0 446.737701 92.0 447.030396 95.0 447.361603 85.0 447.5867 120.0 447.630096 84.0 447.752289 99.0 447.848999 94.0 448.107788 160.0 448.141815 97.0 448.30481 480000.0 448.453796 100.0 448.550201 92.0 448.604706 170.0 448.701904 200.0 448.796295 180.0 448.885193 83.0 448.913086 100.0 448.951294 240.0 449.007111 240.0 449.092499 88.0 449.131592 130.0 449.181091 170.0 449.308105 140000.0 449.54599 100.0 449.594086 98.0 449.652588 96.0 449.772003 86.0 449.801392 100.0 449.850311 89.0 449.94751 100.0 449.985992 100.0 450.055908 98.0 450.0755 110.0 450.311615 21000.0 450.563202 89.0 451.087708 130.0 451.313812 2600.0 451.862091 92.0 452.269897 98.0 452.31781 340.0 452.397614 100.0 453.855804 84.0 462.018311 86.0 462.622986 110.0 462.913086 99.0 463.191193 83.0 463.274414 96.0 463.338196 96.0 463.8526 160.0 463.921814 120.0 463.973114 110.0 464.007111 99.0 464.063995 100.0 464.094391 110.0 464.308594 180.0 464.35791 86.0 464.445312 160.0 464.495911 110.0 464.626709 150.0 464.694702 150.0 464.732788 97.0 464.921112 180.0 464.964386 140.0 465.0495 86.0 465.102905 210.0 465.214508 160.0 465.262207 240.0 465.330597 130.0 465.3862 100.0 465.48819 190.0 465.5625 120.0 465.604889 140.0 465.646606 170.0 465.718414 200.0 465.744385 230.0 465.79361 200.0 465.850006 250.0 465.910309 300.0 465.956909 210.0 466.048187 250.0 466.120605 360.0 466.16571 330.0 466.315887 1400000.0 466.476288 110.0 466.601288 100.0 466.718597 5000.0 466.794006 520.0 467.011688 2100.0 467.078186 1600.0 467.169403 280.0 467.319 500000.0 467.419098 130.0 467.483093 120.0 467.556793 100.0 467.589813 88.0 467.622314 110.0 467.687805 180.0 467.73941 290.0 467.787689 570.0 467.835693 170.0 467.87851 110.0 467.927002 110.0 467.982391 140.0 468.01651 340.0 468.061707 290.0 468.100708 260.0 468.196014 100.0 468.321808 76000.0 468.414398 130.0 468.455597 120.0 468.486511 150.0 468.57019 80.0 468.688293 120.0 468.745514 300.0 468.827087 120.0 468.862213 95.0 468.989807 110.0 469.078491 120.0 469.143585 150.0 469.197113 110.0 469.325104 8400.0 469.423309 110.0 469.520111 130.0 469.600403 130.0 469.678589 81.0 469.756287 110.0 469.821594 110.0 469.866608 110.0 469.9104 160.0 470.005707 120.0 470.049011 150.0 470.108887 160.0 470.191986 140.0 470.237396 150.0 470.28479 170.0 470.324005 620.0 470.45459 160.0 470.483185 140.0 470.535004 83.0 470.587585 110.0 470.63681 85.0 470.774414 91.0 471.2276 96.0 471.256195 120.0 471.339691 85.0 471.378693 100.0 471.440094 90.0 471.469391 82.0 472.198792 100.0 541.343506 100.0 587.830383 83.0 846.848206 80.0 856.599609 340.0 857.593811 130.0 895.590271 140.0 896.612976 180.0 897.59613 120.0 913.614197 11000.0 914.616211 6800.0 915.012024 83.0 915.618774 2200.0 916.629089 330.0 919.003113 94.0 923.719727 89.0 924.32428 85.0 925.361877 120.0 925.47583 89.0 925.529175 91.0 925.959473 110.0 926.551575 120.0 926.712585 93.0 926.770813 80.0 926.976074 100.0 927.478882 110.0 927.703613 97.0 927.904114 100.0 928.035706 130.0 928.275085 180.0 928.368103 110.0 928.646912 95.0 928.76123 120.0 928.982788 110.0 929.078308 130.0 929.189209 99.0 929.242371 120.0 929.319214 170.0 929.57019 100.0 929.686584 150.0 929.749329 160.0 929.863281 140.0 929.907715 190.0 929.982605 150.0 930.069519 170.0 930.154724 150.0 930.279602 250.0 930.401184 270.0 930.437317 280.0 930.563171 320.0 930.655029 210.0 930.705994 190.0 930.830811 290.0 930.913025 250.0 930.963318 300.0 931.066711 240.0 931.098572 250.0 931.15033 240.0 931.22937 310.0 931.349182 440.0 931.624573 860000.0 931.799988 110.0 932.020508 230.0 932.116272 120.0 932.197021 5000.0 932.295898 430.0 932.368103 360.0 932.627075 650000.0 933.101379 230.0 933.199585 4300.0 933.304626 360.0 933.630127 210000.0 933.768188 150.0 934.194397 610.0 934.388672 98.0 934.633423 44000.0 934.981079 86.0 935.057007 260.0 935.105103 220.0 935.164612 240.0 935.235718 190.0 935.326416 140.0 935.635681 6100.0 935.78479 160.0 936.008911 140.0 936.12262 180.0 936.187927 130.0 936.491089 98.0 936.576111 180.0 936.640381 570.0 936.773987 130.0 936.835083 100.0 936.90802 110.0 936.963684 120.0 937.019409 220.0 937.234314 190.0 937.389771 160.0 937.498413 100.0 937.572693 120.0 937.625793 170.0 937.745911 100.0 937.979126 120.0 938.058228 110.0 938.204529 96.0 938.26123 110.0 938.343201 98.0 938.417786 80.0 938.490601 150.0 938.979187 80.0 939.051819 90.0 939.203674 100.0 939.247681 110.0 939.43042 92.0 940.64093 82.0 949.643677 470.0 950.632385 280.0 951.621887 110.0 1091.953979 98.0 1396.934692 3100.0 1397.934448 2800.0 1398.931274 1100.0 1399.940674 360.0 1400.980469 83.0 1960.348633 100.0 END IONS BEGIN IONS PEPMASS=412.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489833 SCANS=1113 95.087196 180.0 105.071404 490.0 107.085701 330.0 109.101501 480.0 110.063797 100.0 117.069901 150.0 119.086998 230.0 121.102501 290.0 123.0811 250.0 126.088997 110.0 129.068405 120.0 131.085403 370.0 133.100296 330.0 135.116501 140.0 137.094696 130.0 138.089706 110.0 143.083405 290.0 145.100006 490.0 146.102203 100.0 147.117004 320.0 148.122406 84.0 149.095795 290.0 149.131699 160.0 155.083298 110.0 157.101501 800.0 158.081894 970.0 158.106201 300.0 159.116592 1400.0 160.1194 170.0 161.133194 470.0 163.113098 100.0 164.103699 120.0 169.100204 350.0 170.0784 93.0 170.105698 190.0 171.113907 440.0 172.121704 93.0 173.092194 86.0 173.134003 440.0 174.133606 93.0 175.109299 170.0 175.147995 310.0 177.1297 190.0 181.104797 150.0 183.116302 860.0 184.095901 84.0 184.120804 180.0 185.095596 220.0 185.132996 1100.0 187.111496 270.0 187.146301 680.0 189.126495 200.0 189.160294 130.0 190.135605 110.0 195.1147 150.0 196.123901 250.0 197.133408 440.0 198.113602 200.0 199.1082 100.0 199.148804 1900.0 200.154205 410.0 201.1651 410.0 202.166504 110.0 203.145493 290.0 203.184494 120.0 207.117706 150.0 209.132507 1900.0 210.105301 88.0 210.137299 380.0 211.146896 1200.0 212.153397 270.0 213.127502 82.0 213.163696 1800.0 214.167603 320.0 215.180206 440.0 217.158295 250.0 222.141693 150.0 223.146194 670.0 225.163406 1000.0 226.169006 99.0 227.144806 2100.0 227.179306 1600.0 228.1474 320.0 228.1866 180.0 229.156494 570.0 229.189697 89.0 230.161194 87.0 231.172699 110.0 237.163101 560.0 239.141602 110.0 239.179703 540.0 240.181198 120.0 241.156906 450.0 241.195908 970.0 242.195999 270.0 243.175507 370.0 244.179596 260.0 249.164505 89.0 250.148804 110.0 251.184204 150.0 253.156296 93.0 253.194199 180.0 254.202606 99.0 255.174103 490.0 255.203796 170.0 263.178802 490.0 264.184113 140.0 265.195496 450.0 266.200989 120.0 267.175598 120.0 277.194794 250.0 278.172791 120.0 278.206085 100.0 279.207611 210.0 281.195312 230.0 283.239288 89.0 291.225708 100.0 293.22879 390.0 294.229004 190.0 295.205994 360.0 295.241302 700.0 296.211304 120.0 296.243713 160.0 302.178802 100.0 304.198212 150.0 309.224487 170.0 309.256897 310.0 313.210999 110.0 317.0354 83.0 318.205414 170.0 319.18631 85.0 319.241089 2000.0 320.242706 480.0 335.235199 100.0 337.253296 3500.0 338.258606 660.0 339.256805 170.0 358.239594 91.0 395.30481 130.0 412.284607 2600.0 413.285095 350.0 414.291901 82.0 END IONS BEGIN IONS PEPMASS=488.297 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Glycocholic acid from NIST14 [IIN-based on: CCMSLIB00003139073] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489834 SCANS=1087 98.023903 190.0 105.0709 120.0 109.051399 82.0 117.069 99.0 119.084702 150.0 120.0914 85.0 125.096901 81.0 140.068695 92.0 145.102493 140.0 147.117905 110.0 157.1008 120.0 158.081894 420.0 159.084106 120.0 159.117798 220.0 161.134598 210.0 170.107697 140.0 171.114105 130.0 175.147705 100.0 184.122192 110.0 185.129395 100.0 187.151398 180.0 189.126602 94.0 197.133301 84.0 199.148193 380.0 200.153793 84.0 201.126099 92.0 209.132294 790.0 210.136505 120.0 211.1483 310.0 212.154602 110.0 213.126602 110.0 213.165298 610.0 214.170807 210.0 215.173798 110.0 216.180801 83.0 225.165207 270.0 226.1716 94.0 227.142899 620.0 227.179596 310.0 228.149994 160.0 228.187607 130.0 229.167007 130.0 231.176193 90.0 238.143204 140.0 241.158096 150.0 242.1642 85.0 243.174805 250.0 244.183304 95.0 251.180099 100.0 252.155304 99.0 254.163895 89.0 254.201294 220.0 255.173096 170.0 263.185913 96.0 277.201385 95.0 281.184692 190.0 281.221985 100.0 293.227814 88.0 295.235901 100.0 297.249603 82.0 304.194489 110.0 318.2146 160.0 319.241791 1000.0 320.245789 240.0 337.251587 1500.0 338.25769 800.0 339.26181 260.0 355.259308 210.0 394.270294 91.0 395.254303 360.0 396.265686 82.0 412.28479 2400.0 413.266907 5400.0 414.274994 1200.0 415.271698 240.0 424.250793 170.0 428.210693 80.0 430.301086 320.0 431.281097 530.0 432.279388 190.0 442.263885 160.0 451.237 110.0 452.219788 94.0 452.273804 410.0 453.284698 190.0 458.2565 180.0 460.272705 170.0 468.240997 290.0 469.240204 120.0 470.288605 4400.0 471.289215 1500.0 472.295593 170.0 474.254913 430.0 476.262207 94.0 486.251801 1700.0 487.254211 560.0 488.18161 84.0 488.298004 61000.0 489.301514 17000.0 490.246887 110.0 490.304901 2200.0 491.308594 320.0 504.263214 9400.0 505.265991 4100.0 506.266296 910.0 506.306793 280.0 507.268188 200.0 507.304596 200.0 508.256287 500.0 509.257507 150.0 509.295013 81.0 522.272522 980.0 523.276428 940.0 524.265198 97.0 END IONS BEGIN IONS PEPMASS=520.508 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Ceramide (18:1/16:0) [IIN-based on: CCMSLIB00000223895] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489835 SCANS=398 95.085503 380.0 97.095802 96.0 107.086899 540.0 108.089996 130.0 109.100403 210.0 116.105698 92.0 121.101601 170.0 122.102097 200.0 135.117798 180.0 136.120605 81.0 149.133408 330.0 165.167603 140.0 205.196793 110.0 211.208405 240.0 236.237503 390.0 238.270493 89.0 239.244705 150.0 247.239807 340.0 252.268204 14000.0 253.271194 2000.0 254.275497 200.0 256.264099 1500.0 257.264801 430.0 262.24881 140.0 263.250214 100.0 264.268311 120000.0 264.699005 91.0 264.730103 92.0 264.922302 81.0 265.272003 20000.0 266.273804 2000.0 280.269806 130.0 282.278198 17000.0 283.281189 3100.0 284.287109 390.0 490.501495 330.0 491.505005 130.0 502.4935 480.0 503.495514 83.0 504.508514 110.0 519.302979 86.0 520.508118 860.0 521.250977 83.0 521.507629 310.0 522.593079 390.0 523.602905 160.0 END IONS BEGIN IONS PEPMASS=560.502 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Ceramide (18:1/16:0) [IIN-based on: CCMSLIB00000223895] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489836 SCANS=667 264.269592 780.0 282.283203 200.0 558.533875 82.0 559.417725 420.0 559.45929 170.0 559.512024 170.0 560.5 21000.0 561.364197 150.0 561.407593 190.0 561.503601 7700.0 562.408813 130.0 562.50769 1400.0 563.361511 110.0 563.510193 180.0 END IONS BEGIN IONS PEPMASS=538.52 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Ceramide (18:1/16:0) [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489837 SCANS=318 95.085999 2100.0 96.0811 1400.0 97.068199 160.0 97.083099 340.0 97.101196 450.0 98.103203 110.0 100.076599 89.0 107.0858 1400.0 109.101303 1300.0 110.097504 560.0 111.080002 230.0 111.115097 280.0 113.132698 100.0 119.089401 82.0 121.101601 2000.0 122.103401 200.0 123.117599 950.0 124.113701 230.0 125.092903 92.0 135.115707 1800.0 136.119995 150.0 137.131607 340.0 138.131805 290.0 140.146698 140.0 149.1306 940.0 150.138397 91.0 151.144196 160.0 163.148804 230.0 166.158096 110.0 170.192001 210.0 177.167297 160.0 179.179993 180.0 184.203003 390.0 191.178299 87.0 193.199493 250.0 198.220703 450.0 199.2267 170.0 206.1987 93.0 210.224304 120.0 211.206497 1300.0 212.209793 170.0 221.224594 310.0 222.222595 140.0 223.213196 92.0 224.235901 88.0 226.247696 140.0 236.2379 2300.0 237.236496 370.0 238.250793 410.0 239.237503 1000.0 240.233307 170.0 247.242004 1500.0 248.243301 230.0 250.252594 360.0 251.252594 170.0 252.268204 80000.0 252.555298 95.0 252.782806 80.0 253.271393 15000.0 254.274796 1600.0 256.218292 95.0 256.263611 10000.0 257.266998 2100.0 258.268585 210.0 262.25 180.0 262.737091 83.0 262.897491 82.0 263.269287 120.0 263.304108 120.0 263.581512 160.0 263.635315 82.0 263.674286 150.0 263.718903 130.0 263.789307 86.0 263.835205 120.0 263.862 140.0 263.94931 140.0 264.002197 90.0 264.075897 92.0 264.14801 150.0 264.179413 160.0 264.268188 670000.0 264.366913 120.0 264.399414 130.0 264.432312 99.0 264.498901 170.0 264.536896 120.0 264.568512 340.0 264.596893 140.0 264.61969 200.0 264.6474 120.0 264.666687 130.0 264.725891 210.0 264.760895 180.0 264.837494 140.0 264.88031 130.0 264.956512 110.0 264.994995 92.0 265.052795 110.0 265.109314 100.0 265.15329 89.0 265.271515 120000.0 265.347107 110.0 265.480591 82.0 265.645813 98.0 265.755707 140.0 265.786285 85.0 265.912415 96.0 265.942596 120.0 265.987793 100.0 266.275299 11000.0 266.855286 87.0 267.00061 130.0 267.066498 130.0 267.145691 110.0 267.220886 110.0 267.276703 450.0 267.711914 100.0 268.265198 170.0 280.261902 990.0 280.960114 95.0 281.263611 160.0 281.292511 170.0 282.278809 100000.0 283.282013 20000.0 284.286499 1800.0 285.287109 130.0 297.284607 83.0 299.058411 98.0 299.304993 340.0 311.292786 85.0 490.497101 2400.0 491.500214 970.0 502.496704 4700.0 503.502197 2500.0 504.499298 280.0 520.508972 9300.0 521.514221 3500.0 522.512329 680.0 536.609619 130.0 537.330872 83.0 539.466309 150.0 540.468628 210.0 541.405701 87.0 848.019775 86.0 END IONS BEGIN IONS PEPMASS=391.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489838 SCANS=1404 105.069397 92.0 107.086197 80.0 123.079498 83.0 133.102402 230.0 135.112595 100.0 145.100998 250.0 147.120697 140.0 149.020096 220.0 149.095795 96.0 159.113098 230.0 161.132294 210.0 163.150406 99.0 183.119095 120.0 185.139999 93.0 191.105896 82.0 193.1203 83.0 195.1203 110.0 197.130295 150.0 199.146896 110.0 201.161697 110.0 207.139404 91.0 213.163101 750.0 215.176605 230.0 216.179001 120.0 225.163803 100.0 227.187607 96.0 241.168198 110.0 241.200104 130.0 242.193207 83.0 245.153397 160.0 247.169006 110.0 253.195297 81.0 255.217499 81.0 261.184113 93.0 273.181702 110.0 299.187805 85.0 309.257904 86.0 319.239685 87.0 355.261414 610.0 356.259003 110.0 357.278412 210.0 499.986115 110.0 END IONS BEGIN IONS PEPMASS=1225.87 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [3M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489839 SCANS=4392 99.044296 120.0 101.061302 93.0 107.084999 140.0 117.069702 140.0 123.114998 420.0 124.123001 170.0 131.088593 180.0 133.1008 240.0 137.136597 110.0 141.092606 110.0 145.101196 330.0 147.115906 280.0 148.119202 130.0 149.095901 160.0 149.136093 100.0 153.087494 200.0 155.112305 84.0 159.117996 1200.0 159.975693 80.0 160.121307 240.0 161.134003 300.0 162.136703 110.0 163.148499 91.0 165.089905 100.0 165.128296 250.0 167.106995 310.0 171.115601 120.0 173.130798 260.0 175.110992 110.0 175.145798 290.0 181.120895 450.0 183.114105 200.0 185.132294 200.0 187.149094 150.0 189.132202 81.0 191.095795 95.0 193.124695 260.0 195.133499 290.0 196.134399 120.0 197.133102 82.0 199.148697 640.0 200.149094 87.0 201.166595 350.0 204.146698 110.0 205.121597 130.0 207.138504 530.0 209.129395 510.0 209.153198 430.0 210.152298 200.0 210.701996 82.0 211.146194 260.0 212.154694 120.0 213.163193 1700.0 214.164398 430.0 215.178894 640.0 219.135193 100.0 219.1754 96.0 221.155502 140.0 223.146805 180.0 225.164505 450.0 226.164001 84.0 227.143494 800.0 227.179596 830.0 228.143997 170.0 228.185303 300.0 229.1577 230.0 231.141205 140.0 231.180695 210.0 232.1772 89.0 233.156403 170.0 233.188797 160.0 235.169601 340.0 237.169601 110.0 240.186295 82.0 241.1604 180.0 241.193497 1400.0 242.204193 200.0 243.179001 180.0 245.154007 4000.0 245.196198 160.0 246.156494 930.0 247.168701 1500.0 248.168594 250.0 249.177399 170.0 250.168701 100.0 251.196701 170.0 253.190506 88.0 254.204803 110.0 255.213898 430.0 256.213501 140.0 259.166504 1000.0 260.168213 240.0 261.185699 750.0 262.186096 150.0 263.192688 150.0 267.210693 83.0 273.184387 400.0 274.184906 220.0 281.189697 110.0 283.208313 130.0 284.214905 130.0 285.205811 85.0 288.238098 87.0 289.21109 150.0 293.19751 87.0 293.224091 140.0 295.198486 86.0 295.243988 210.0 299.197693 200.0 300.200195 130.0 301.2146 110.0 309.258698 290.0 310.266693 120.0 313.216187 3000.0 314.22049 1200.0 315.229797 110.0 319.240997 2800.0 320.244995 980.0 321.250214 220.0 327.271515 150.0 337.179596 110.0 337.251495 16000.0 337.511108 86.0 338.256104 4600.0 339.252686 440.0 353.243988 360.0 353.6315 82.0 353.888214 89.0 354.042694 83.0 354.231903 100.0 354.253296 140.0 354.312805 84.0 354.395294 87.0 354.4487 94.0 354.840515 97.0 354.967712 82.0 355.082001 280.0 355.26239 690000.0 355.39151 110.0 355.452515 140.0 355.482788 110.0 355.533905 140.0 355.613892 660.0 355.684601 170.0 355.786194 130.0 355.815491 140.0 355.866394 310.0 355.922089 210.0 356.02301 120.0 356.056702 230.0 356.127289 98.0 356.185394 200.0 356.265594 180000.0 356.397308 80.0 356.496704 91.0 356.53009 160.0 356.601715 120.0 356.647797 82.0 356.789001 110.0 356.889587 90.0 356.964996 80.0 357.158203 99.0 357.269012 24000.0 357.409088 110.0 357.537201 86.0 357.704102 110.0 357.821289 130.0 358.11319 95.0 358.27121 1400.0 358.343414 87.0 358.38089 140.0 358.456696 150.0 358.507202 95.0 358.561615 99.0 358.615509 110.0 358.683105 110.0 358.724304 130.0 358.807892 93.0 359.279388 160.0 359.766602 85.0 360.833496 100.0 370.457611 82.0 370.838806 82.0 371.256897 720.0 371.460785 82.0 371.498901 110.0 371.5336 100.0 371.794891 87.0 371.825989 110.0 371.959595 180.0 372.009613 130.0 372.0466 160.0 372.08609 83.0 372.111603 150.0 372.186188 200.0 372.273285 200.0 372.292694 260.0 372.37381 110.0 372.450195 240.0 372.514099 290.0 372.572205 200.0 372.617706 180.0 372.699707 94.0 372.752594 140.0 372.802185 130.0 372.825287 130.0 372.887512 240.0 372.934296 310.0 372.973694 170.0 373.008698 220.0 373.056885 210.0 373.128906 430.0 373.273193 1400000.0 373.561096 230.0 373.632904 5200.0 373.699005 510.0 373.754303 340.0 373.808685 180.0 373.89621 2000.0 373.957306 1300.0 374.002197 280.0 374.083405 210.0 374.138306 180.0 374.276398 460000.0 374.429413 87.0 374.468292 87.0 374.50531 180.0 374.526001 200.0 374.570587 250.0 374.630005 150.0 374.660614 210.0 374.701202 200.0 374.744507 120.0 374.793915 150.0 374.825195 140.0 374.882812 280.0 375.080597 110.0 375.124695 170.0 375.194397 270.0 375.279114 57000.0 375.36319 87.0 375.430389 110.0 375.468109 98.0 375.517792 92.0 375.563202 110.0 375.630402 150.0 375.765411 110.0 375.8284 90.0 375.902588 100.0 375.97049 110.0 376.122314 83.0 376.176788 110.0 376.235199 84.0 376.283295 4500.0 376.415314 96.0 376.642609 220.0 376.69519 150.0 376.748108 180.0 376.769287 180.0 376.811707 180.0 376.851288 170.0 376.883392 190.0 376.927887 120.0 377.174286 97.0 377.284393 270.0 377.635712 94.0 377.683014 96.0 377.737793 150.0 377.80191 170.0 377.911713 84.0 378.28009 83.0 378.367615 95.0 379.822906 110.0 389.267792 170.0 390.270111 95.0 391.024506 84.0 391.17749 86.0 391.283691 160000.0 391.485992 91.0 391.649109 94.0 391.895691 91.0 392.286713 39000.0 392.41629 83.0 393.28949 5800.0 394.289001 700.0 395.73941 89.0 407.236786 84.0 409.29361 9000.0 410.298706 2900.0 411.299286 360.0 427.304108 1700.0 428.307892 570.0 518.189575 84.0 709.513672 140.0 714.114685 80.0 727.528076 320.0 728.52832 200.0 729.546997 110.0 745.540588 1000.0 746.53949 780.0 747.538025 81.0 763.548279 6800.0 764.554321 3400.0 765.557617 550.0 766.556274 190.0 779.530701 130.0 781.303711 120.0 781.384521 150.0 781.56012 64000.0 781.68927 82.0 782.308594 81.0 782.562317 35000.0 782.684875 120.0 783.423218 87.0 783.567078 9000.0 784.570679 1600.0 785.572205 220.0 797.561523 300.0 798.288025 140.0 798.379211 89.0 798.566284 260.0 798.681213 110.0 798.728394 86.0 798.870605 81.0 798.997375 140.0 799.116089 180.0 799.352112 150.0 799.570923 230000.0 799.798584 81.0 799.848877 97.0 799.963806 150.0 800.090088 110.0 800.205322 140.0 800.574219 120000.0 800.718079 130.0 800.938782 160.0 800.975281 120.0 801.068176 92.0 801.164978 120.0 801.270874 91.0 801.575989 34000.0 801.744324 81.0 802.387878 98.0 802.580872 5600.0 802.710083 100.0 802.80011 110.0 803.108521 80.0 803.280212 96.0 803.57843 880.0 804.556824 120.0 804.629028 80.0 804.866516 88.0 805.494202 98.0 808.071594 81.0 809.862183 91.0 810.404724 82.0 811.379822 86.0 811.579285 87.0 812.264221 82.0 812.385376 110.0 812.417786 130.0 812.557495 84.0 812.734375 140.0 812.940979 120.0 813.398621 130.0 813.874084 120.0 813.970581 92.0 814.134277 140.0 814.42041 110.0 814.524719 81.0 814.852783 110.0 814.93457 110.0 814.97168 82.0 815.024475 88.0 815.081116 150.0 815.171204 85.0 815.281372 110.0 815.336975 90.0 815.392517 220.0 815.562073 820.0 815.763672 90.0 815.834717 110.0 815.880188 95.0 815.953125 120.0 815.987976 180.0 816.043579 110.0 816.12207 190.0 816.183594 150.0 816.296509 130.0 816.339722 150.0 816.393799 190.0 816.439819 240.0 816.473572 320.0 816.565979 750.0 816.683228 230.0 816.763977 240.0 816.885681 160.0 816.97998 150.0 817.036987 190.0 817.163086 270.0 817.22052 190.0 817.264771 240.0 817.581787 800000.0 817.773804 94.0 817.924316 110.0 817.975708 110.0 818.119873 3000.0 818.247925 260.0 818.35022 140.0 818.585571 530000.0 818.925415 180.0 819.000427 160.0 819.11792 1000.0 819.225281 150.0 819.588623 150000.0 819.7948 91.0 819.906006 86.0 819.973694 360.0 820.092773 180.0 820.135498 140.0 820.243774 81.0 820.331909 200.0 820.441772 230.0 820.477295 310.0 820.590576 23000.0 820.867676 190.0 820.93457 120.0 820.992371 100.0 821.044189 97.0 821.088806 94.0 821.225586 130.0 821.335815 110.0 821.374878 120.0 821.483215 120.0 821.593811 2200.0 821.740784 81.0 821.794495 96.0 821.926514 100.0 822.136902 96.0 822.317078 120.0 822.357483 120.0 822.607483 240.0 822.749084 130.0 822.811279 290.0 822.878113 130.0 822.937317 100.0 823.031677 160.0 823.155579 110.0 823.231812 120.0 823.347717 95.0 823.616394 97.0 823.9646 250.0 824.036621 150.0 824.307617 87.0 1222.006958 180.0 1222.981201 150.0 END IONS BEGIN IONS PEPMASS=355.263 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489840 SCANS=360 95.047501 110.0 95.086304 4300.0 96.087303 400.0 97.065804 270.0 99.044701 1400.0 99.082199 250.0 101.0606 1700.0 102.062202 150.0 103.052803 300.0 105.069801 10000.0 106.073502 780.0 107.085701 11000.0 108.018303 95.0 108.089104 880.0 109.066002 1100.0 109.101997 3600.0 110.103699 210.0 111.079002 180.0 113.061699 290.0 115.054001 440.0 116.058701 100.0 117.069801 2500.0 118.073402 400.0 119.085602 17000.0 120.088303 1100.0 121.063301 290.0 121.1007 5400.0 122.105003 630.0 123.080101 2400.0 123.1175 770.0 124.083298 160.0 124.117302 130.0 125.096497 130.0 127.075996 1700.0 128.061707 400.0 129.070206 1600.0 130.077103 820.0 131.085403 8000.0 132.089798 1000.0 133.063599 180.0 133.100998 15000.0 134.104401 1500.0 135.080704 710.0 135.116302 6000.0 136.080597 210.0 136.1194 460.0 137.095596 770.0 137.132507 230.0 139.076202 120.0 139.115005 110.0 141.071503 300.0 141.092407 810.0 142.077499 480.0 143.085007 5900.0 144.091705 1600.0 145.0634 130.0 145.100998 20000.0 146.105698 2900.0 147.080093 700.0 147.116592 19000.0 148.119995 2100.0 149.096603 2000.0 149.131897 2300.0 150.101898 500.0 150.136093 230.0 151.070297 100.0 151.110001 360.0 153.091507 1100.0 154.073105 98.0 154.092102 190.0 155.087097 1100.0 156.092499 890.0 157.100403 10000.0 158.107193 1600.0 159.082306 240.0 159.116699 23000.0 160.086899 110.0 160.121094 3100.0 161.096497 870.0 161.132599 8900.0 162.097504 140.0 162.135605 1100.0 163.077499 81.0 163.110306 910.0 163.147705 1000.0 164.1147 120.0 164.150299 95.0 165.091904 490.0 165.130402 180.0 166.092697 110.0 167.085693 400.0 167.106201 1800.0 168.099701 110.0 169.101303 5700.0 170.107498 1400.0 171.116806 9800.0 172.121506 2400.0 173.0952 660.0 173.132507 9100.0 173.218704 84.0 174.099701 220.0 174.137604 1500.0 175.112305 2000.0 175.147797 4400.0 176.112106 220.0 176.148697 410.0 177.0905 550.0 177.127899 1400.0 177.162094 270.0 178.098206 200.0 178.132401 340.0 179.1073 1100.0 179.141006 93.0 180.090897 160.0 180.112503 120.0 181.102203 1000.0 181.121399 1600.0 182.111206 320.0 183.116699 8500.0 184.122696 1600.0 185.094406 1000.0 185.132004 16000.0 186.100006 260.0 186.1362 2600.0 187.111298 1600.0 187.147598 10000.0 188.111206 170.0 188.150497 1100.0 189.126602 1700.0 189.162994 1800.0 190.132202 270.0 190.164993 390.0 191.106201 1900.0 191.142197 490.0 192.110794 230.0 193.123001 2800.0 194.106903 370.0 194.123505 530.0 195.118195 1700.0 195.138596 2200.0 196.123398 2400.0 197.131607 4800.0 198.1362 1600.0 199.114304 530.0 199.147598 19000.0 200.151398 3600.0 201.125305 740.0 201.162903 6500.0 202.168594 1300.0 203.104401 200.0 203.143295 1300.0 203.177094 580.0 204.145203 130.0 205.122498 1200.0 205.159302 110.0 206.125107 170.0 207.137497 2900.0 208.141098 370.0 209.132202 6300.0 210.137497 1600.0 211.147598 16000.0 212.151703 2600.0 213.126907 840.0 213.163406 25000.0 214.126099 170.0 214.167404 4800.0 215.141998 1100.0 215.178696 6500.0 216.144806 86.0 216.1819 750.0 217.123398 330.0 217.157806 290.0 217.186005 140.0 218.119507 84.0 219.138 1000.0 219.171097 120.0 220.139099 130.0 221.153107 3100.0 222.139297 460.0 222.156006 450.0 223.148102 2500.0 224.1548 370.0 225.123795 210.0 225.162704 7000.0 226.167603 1400.0 227.1427 7100.0 227.179092 12000.0 228.145706 1000.0 228.183502 2300.0 229.128799 120.0 229.158295 4300.0 229.192795 930.0 230.165405 640.0 230.197998 120.0 231.136703 1000.0 231.1716 440.0 232.144394 170.0 233.153198 2800.0 234.156998 300.0 235.167801 1900.0 236.173096 310.0 237.1633 2900.0 238.166794 540.0 239.1427 190.0 239.179398 11000.0 240.182205 2200.0 241.1577 2700.0 241.194595 6400.0 242.160507 290.0 242.199402 1500.0 243.139496 170.0 243.173798 1800.0 243.211197 150.0 244.177094 380.0 245.153702 12000.0 246.156403 2300.0 247.1689 13000.0 248.172806 2300.0 249.180695 1500.0 250.182205 160.0 251.145905 100.0 251.178497 1300.0 252.186493 280.0 253.195801 1600.0 254.165405 97.0 254.202393 17000.0 255.140106 82.0 255.172501 1800.0 255.208603 8100.0 256.175415 310.0 256.213104 1300.0 257.1539 250.0 257.195801 240.0 259.168793 8800.0 260.173309 1500.0 261.184601 12000.0 262.188202 2200.0 263.182312 950.0 264.181702 220.0 265.193298 420.0 266.194214 130.0 267.175415 490.0 267.211304 640.0 268.181396 130.0 269.187805 510.0 270.183411 87.0 271.166595 780.0 272.168915 150.0 273.184387 7600.0 274.18869 1500.0 275.19751 1100.0 276.204193 360.0 277.196289 500.0 278.19989 210.0 279.211609 390.0 281.190399 660.0 281.223511 95.0 282.195099 130.0 282.233002 350.0 283.202301 150.0 283.234406 130.0 284.212585 87.0 285.184601 1000.0 286.189911 610.0 287.199097 3000.0 288.202087 520.0 289.213593 280.0 290.217102 190.0 291.209015 450.0 292.218689 100.0 293.223785 810.0 294.228912 250.0 295.203705 630.0 295.240204 1300.0 296.206604 210.0 296.250397 310.0 299.199493 2800.0 300.204895 530.0 301.216095 1700.0 302.21991 260.0 309.225311 340.0 309.260101 420.0 310.225311 90.0 310.262604 130.0 312.204193 110.0 313.215302 1500.0 314.22171 580.0 315.231812 91.0 319.242401 3800.0 320.246002 1100.0 321.249512 200.0 325.224487 100.0 326.223785 290.0 327.228912 490.0 328.235687 140.0 337.253204 4300.0 338.253204 720.0 339.256012 87.0 340.237488 360.0 353.247498 150.0 355.262909 81000.0 355.349792 98.0 356.265503 20000.0 357.269287 2100.0 358.272186 120.0 END IONS BEGIN IONS PEPMASS=817.582 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489841 SCANS=1400 95.086502 1100.0 96.0905 140.0 97.0644 99.0 97.100998 160.0 98.104301 150.0 99.045303 650.0 101.059601 870.0 105.070198 2400.0 106.074203 210.0 107.086502 2600.0 108.090202 250.0 109.063499 280.0 109.101196 1200.0 110.103203 110.0 115.071999 83.0 117.071404 790.0 118.0746 150.0 119.085197 2200.0 120.090401 220.0 121.100899 1800.0 122.104202 170.0 123.080498 830.0 123.1175 2300.0 124.119698 95.0 125.036102 80.0 125.093498 150.0 127.075996 640.0 128.058807 81.0 129.069504 210.0 131.086105 2500.0 132.089005 250.0 133.101501 3700.0 134.104202 450.0 135.079407 310.0 135.117004 3100.0 136.119202 370.0 137.095306 440.0 137.133499 330.0 139.0746 250.0 141.090805 1500.0 143.0858 850.0 144.092102 120.0 145.101395 6900.0 146.104294 640.0 147.080795 90.0 147.117004 7800.0 148.119797 1200.0 149.095596 760.0 149.132095 2100.0 150.106598 100.0 150.133499 120.0 151.0793 150.0 151.111206 590.0 151.1474 120.0 152.113602 110.0 153.091797 1700.0 154.092407 280.0 155.105499 620.0 157.101898 2100.0 159.078201 110.0 159.117203 15000.0 160.1194 1800.0 161.0961 170.0 161.132797 8500.0 162.135101 1400.0 163.111603 360.0 163.149307 1800.0 164.151596 280.0 165.089493 200.0 165.126297 690.0 167.106506 3400.0 168.111603 800.0 168.468002 81.0 169.102097 530.0 169.119904 490.0 170.102905 87.0 171.116104 1700.0 172.119202 270.0 173.097794 180.0 173.132401 4500.0 174.134293 810.0 175.111404 810.0 175.1474 4400.0 176.115906 230.0 176.150497 640.0 177.089706 280.0 177.129501 730.0 177.162003 250.0 178.175293 110.0 179.105103 660.0 179.143997 320.0 181.122406 3900.0 182.126404 460.0 183.115402 1400.0 184.123505 190.0 185.093796 94.0 185.132004 4800.0 186.134003 620.0 187.108902 510.0 187.147995 3300.0 188.110504 98.0 188.152695 680.0 189.127899 820.0 189.164001 2700.0 190.166504 650.0 191.106094 1200.0 191.142197 640.0 191.182602 210.0 192.110397 250.0 193.121704 6200.0 193.158203 290.0 194.124496 1100.0 194.161407 80.0 195.138397 4100.0 196.139999 360.0 197.130096 840.0 198.140396 110.0 199.147598 12000.0 200.152405 2100.0 201.123795 330.0 201.162598 5100.0 202.166107 760.0 203.104996 150.0 203.141602 750.0 203.177704 730.0 204.146301 210.0 205.122101 1600.0 205.1586 420.0 206.1259 310.0 207.137497 6900.0 207.173706 210.0 208.140594 1200.0 209.133194 6400.0 210.135605 900.0 211.148102 4300.0 212.150299 720.0 213.163605 28000.0 214.132706 140.0 214.166397 5100.0 215.143799 790.0 215.179596 7300.0 216.150894 180.0 216.181 1400.0 217.122803 340.0 217.1586 750.0 217.187897 160.0 218.142303 92.0 218.163803 160.0 219.138397 1300.0 219.174805 980.0 220.141693 220.0 221.152603 4800.0 222.154999 1300.0 223.150497 1500.0 224.152298 580.0 225.163193 3600.0 226.169098 540.0 227.099594 140.0 227.142593 11000.0 227.179504 12000.0 228.145203 2100.0 228.183502 2400.0 229.1586 3000.0 229.193207 1300.0 230.162003 610.0 230.2005 230.0 231.136795 640.0 231.174698 2900.0 232.140106 230.0 232.177399 470.0 233.152603 2300.0 233.192596 810.0 234.160294 280.0 234.196701 230.0 235.168396 3200.0 236.170502 620.0 237.163696 1900.0 238.164597 330.0 239.178696 1300.0 240.180405 170.0 241.160706 1900.0 241.194595 16000.0 242.161499 780.0 242.198593 3300.0 243.134903 120.0 243.175095 3000.0 244.177307 550.0 245.153397 55000.0 246.157196 9700.0 247.168701 20000.0 248.173004 3100.0 249.182404 2400.0 250.186798 490.0 251.179001 940.0 252.183502 180.0 253.157303 330.0 253.193497 2300.0 254.202301 4400.0 255.174194 2600.0 255.2099 7900.0 256.17569 350.0 256.212708 1700.0 257.152313 180.0 257.1875 390.0 257.2146 150.0 259.168915 19000.0 260.1716 2800.0 261.184998 14000.0 262.188904 2600.0 263.197205 1400.0 264.186188 140.0 265.197113 780.0 266.200195 170.0 267.17569 570.0 267.213898 130.0 268.196503 93.0 268.21521 160.0 269.187805 690.0 269.232605 130.0 271.16861 740.0 271.206085 320.0 272.172485 190.0 273.184387 11000.0 274.188812 1800.0 275.200195 1900.0 276.202209 550.0 277.194489 810.0 278.197906 130.0 278.228394 95.0 279.210907 400.0 280.212006 83.0 281.191498 680.0 281.225189 130.0 282.193787 170.0 282.251892 81.0 283.207306 820.0 284.206604 320.0 285.018005 84.0 285.183807 1600.0 286.190186 320.0 287.199493 2900.0 288.205597 530.0 289.214294 1300.0 290.223389 440.0 291.211304 400.0 292.216309 83.0 293.22699 1100.0 294.229492 400.0 295.20459 1800.0 295.242615 2400.0 296.212402 440.0 296.243011 490.0 297.213898 83.0 299.199585 3600.0 300.2034 1100.0 301.21521 2400.0 302.218506 410.0 303.214508 90.0 309.223785 820.0 309.256989 3700.0 310.260406 520.0 311.268005 91.0 313.215912 12000.0 314.219513 2800.0 315.225189 420.0 319.241699 38000.0 319.548889 87.0 320.2453 9500.0 321.148895 82.0 321.248199 1200.0 322.251801 98.0 325.251007 120.0 327.239502 450.0 327.26651 920.0 328.234406 180.0 328.2742 240.0 329.244507 110.0 335.23761 350.0 337.252014 100000.0 338.255188 26000.0 339.257812 3400.0 340.262085 300.0 340.701599 110.0 343.263702 210.0 352.462311 81.0 352.602905 95.0 352.759003 91.0 352.940491 95.0 353.246307 4400.0 353.416199 83.0 353.6362 81.0 353.734589 140.0 353.791992 170.0 353.827209 120.0 353.885406 240.0 353.96051 180.0 354.003296 150.0 354.055908 170.0 354.136414 160.0 354.179413 120.0 354.253204 1100.0 354.34671 150.0 354.377014 180.0 354.403809 290.0 354.433807 230.0 354.471588 200.0 354.518188 150.0 354.559296 150.0 354.593109 200.0 354.65271 200.0 354.69931 190.0 354.778687 400.0 354.852814 210.0 354.889099 380.0 354.93869 380.0 354.995087 330.0 355.030487 330.0 355.082214 510.0 355.263214 1100000.0 355.5224 180.0 355.614502 14000.0 355.677704 850.0 355.749207 170.0 355.798706 110.0 355.872711 9500.0 355.929413 8700.0 356.021088 180.0 356.05661 140.0 356.081085 160.0 356.153412 260.0 356.2659 590000.0 356.466003 120.0 356.5383 340.0 356.600311 190.0 356.646698 150.0 356.695892 120.0 356.721985 110.0 356.795502 210.0 356.848297 390.0 356.881195 340.0 356.928314 180.0 356.969086 92.0 356.999207 92.0 357.04541 110.0 357.080902 140.0 357.127502 190.0 357.174713 170.0 357.19931 260.0 357.269012 71000.0 357.411804 150.0 357.443298 110.0 357.509399 120.0 357.559204 81.0 357.592896 95.0 357.698914 100.0 357.749908 82.0 357.818909 81.0 358.055603 170.0 358.199097 230.0 358.272003 4500.0 358.353912 140.0 358.404999 140.0 358.469788 89.0 358.519897 140.0 358.568207 110.0 358.601593 200.0 358.646515 110.0 358.666412 110.0 358.736511 260.0 358.781708 280.0 358.816589 250.0 358.879913 110.0 358.909393 170.0 358.934387 130.0 359.018585 82.0 359.276215 210.0 359.479614 86.0 359.524689 85.0 359.598907 120.0 359.677094 83.0 359.824188 88.0 361.709808 85.0 364.281708 82.0 367.347687 80.0 369.553101 130.0 371.256287 1600.0 371.686615 130.0 371.726013 110.0 372.079987 120.0 372.166595 140.0 372.257385 330.0 372.3125 110.0 372.419098 83.0 372.447113 120.0 372.508087 150.0 372.604492 170.0 372.627289 150.0 372.65921 110.0 372.707611 160.0 372.785614 160.0 372.836914 110.0 372.880402 120.0 372.928986 200.0 372.993408 160.0 373.035095 200.0 373.070587 170.0 373.099304 270.0 373.134491 240.0 373.273407 880000.0 373.52121 110.0 373.633392 3500.0 373.68869 320.0 373.76181 170.0 373.837189 120.0 373.898499 1400.0 373.954987 1100.0 374.036896 100.0 374.075897 150.0 374.118896 230.0 374.276489 300000.0 374.455994 85.0 374.533691 210.0 374.581299 100.0 374.633911 220.0 374.6745 130.0 374.712799 100.0 374.7901 82.0 374.879089 190.0 374.927307 130.0 374.970886 140.0 375.015503 120.0 375.056091 91.0 375.121094 160.0 375.169189 110.0 375.201599 220.0 375.279694 38000.0 375.356689 84.0 375.432404 110.0 375.483002 120.0 375.523407 90.0 375.783905 130.0 375.829712 97.0 376.136597 99.0 376.175812 100.0 376.221893 110.0 376.283691 3200.0 376.554108 130.0 376.60791 84.0 376.656006 140.0 376.699585 130.0 376.763 88.0 376.793213 120.0 376.892487 110.0 377.082611 82.0 377.28241 280.0 377.404114 81.0 377.448792 120.0 377.646301 84.0 377.860596 150.0 379.273712 96.0 389.265106 110.0 391.216888 97.0 391.28421 32000.0 392.286987 8500.0 393.291504 1200.0 394.2883 190.0 408.240692 160.0 409.292389 930.0 410.29361 190.0 427.305511 150.0 466.644104 140.0 635.346985 81.0 636.160889 81.0 710.504272 92.0 727.53772 360.0 728.543274 120.0 729.538513 150.0 745.539001 260.0 746.538879 210.0 763.548523 910.0 764.5578 360.0 765.549072 100.0 779.535583 84.0 781.559021 4500.0 782.561401 2300.0 783.567871 970.0 784.56189 230.0 797.548401 100.0 799.570129 10000.0 800.576111 5200.0 801.581116 1600.0 802.576477 150.0 815.562195 87.0 816.547302 84.0 817.581177 11000.0 818.5849 6300.0 819.589294 2000.0 820.588013 330.0 END IONS BEGIN IONS PEPMASS=431.276 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489842 SCANS=367 95.088203 120.0 105.070999 180.0 107.085602 180.0 109.100197 190.0 111.077103 110.0 115.038002 98.0 119.085403 310.0 121.105904 120.0 123.084503 88.0 131.082794 210.0 133.102798 480.0 135.116394 280.0 139.077606 140.0 141.089493 180.0 145.099792 780.0 146.107193 210.0 147.115295 470.0 148.118103 110.0 149.139694 120.0 157.100403 190.0 159.117401 600.0 161.132507 290.0 163.149704 87.0 167.104294 84.0 169.097595 89.0 171.117996 280.0 172.115402 84.0 173.130203 210.0 175.117294 130.0 175.146301 130.0 183.119003 95.0 185.132095 460.0 187.146301 210.0 188.156006 150.0 189.166199 87.0 195.117203 89.0 197.132599 130.0 199.148102 520.0 201.160797 210.0 203.181702 110.0 207.139801 80.0 211.145599 230.0 213.163696 810.0 214.161102 160.0 215.178101 310.0 220.140503 99.0 225.1642 190.0 227.179398 620.0 228.184998 170.0 231.171204 98.0 233.121002 86.0 237.167892 86.0 238.137604 95.0 238.177307 90.0 239.181198 400.0 241.195404 210.0 242.201599 110.0 253.194595 390.0 254.202194 270.0 255.209396 580.0 256.219788 100.0 265.1763 170.0 269.226593 87.0 281.232391 220.0 283.202301 80.0 285.184387 330.0 285.215393 97.0 287.197998 92.0 303.185608 81.0 305.217804 130.0 313.217712 83.0 317.214691 140.0 319.227295 110.0 321.245087 86.0 326.226288 83.0 331.223602 180.0 345.243988 110.0 355.264008 170.0 356.26889 120.0 359.263885 150.0 369.303101 90.0 371.261993 93.0 377.282288 130.0 395.290314 600.0 413.304199 2800.0 414.305695 960.0 415.310089 110.0 429.230194 200.0 430.301605 80.0 431.276611 6000.0 432.279694 1100.0 433.286591 270.0 449.287903 340.0 450.289398 220.0 465.2612 170.0 END IONS BEGIN IONS PEPMASS=373.273 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489843 SCANS=358 95.046501 170.0 95.086197 7600.0 96.090698 660.0 97.066101 650.0 97.102097 860.0 99.045303 2100.0 99.080704 540.0 100.050598 83.0 101.060097 3900.0 102.063599 230.0 103.055397 330.0 104.063202 120.0 105.069801 11000.0 106.073196 620.0 107.085602 12000.0 108.058403 98.0 108.089302 790.0 109.064499 1600.0 109.101501 8100.0 110.069 140.0 110.104897 460.0 111.082298 600.0 113.061401 120.0 115.056198 290.0 115.075897 220.0 116.061501 140.0 117.069702 3000.0 118.074997 530.0 119.085098 16000.0 120.089699 1400.0 121.064301 640.0 121.101196 9000.0 122.104401 670.0 123.080803 3200.0 123.116898 2200.0 124.083199 340.0 124.121201 170.0 125.096001 360.0 127.075302 2800.0 128.062393 390.0 129.070694 2100.0 130.077103 510.0 131.085205 14000.0 132.087906 1500.0 133.063705 100.0 133.101196 18000.0 134.065094 180.0 134.104904 1700.0 135.079697 1900.0 135.117096 10000.0 136.119202 510.0 137.096298 1800.0 137.131897 270.0 139.075195 510.0 139.110504 180.0 141.090805 1500.0 142.076797 1000.0 143.085403 7600.0 144.0914 2300.0 145.100998 43000.0 146.105606 5000.0 146.662994 98.0 147.080505 1100.0 147.116302 22000.0 148.119003 1800.0 149.095505 2800.0 149.132401 5300.0 149.166504 99.0 150.100403 480.0 150.136993 280.0 151.071594 98.0 151.111404 1300.0 153.091995 2500.0 154.091599 310.0 154.133408 84.0 155.085297 1600.0 155.105698 470.0 156.094604 510.0 157.1008 17000.0 158.105103 3100.0 159.078995 330.0 159.116592 42000.0 160.085098 84.0 160.120605 4100.0 161.0952 1200.0 161.132095 16000.0 162.102905 170.0 162.134796 2000.0 163.0793 180.0 163.110992 1800.0 163.1483 1500.0 164.112198 400.0 164.151596 340.0 165.090698 1100.0 165.127701 950.0 165.161896 81.0 166.130798 160.0 167.1064 3200.0 168.092697 420.0 168.106003 460.0 169.1008 5400.0 170.107895 1700.0 171.0802 420.0 171.116501 20000.0 172.122498 3900.0 172.723801 91.0 173.095398 1200.0 173.131805 22000.0 174.1017 200.0 174.136002 3000.0 175.112305 3200.0 175.148193 7300.0 176.117096 440.0 176.150696 350.0 177.0914 1100.0 177.126801 3400.0 177.163406 620.0 178.091599 160.0 178.132904 290.0 179.106506 1400.0 179.142807 210.0 180.0905 100.0 180.108902 170.0 180.880096 82.0 181.121597 3400.0 182.108795 720.0 183.116699 15000.0 184.086197 89.0 184.121597 2800.0 185.095596 2400.0 185.132095 34000.0 186.1017 410.0 186.137405 6300.0 187.110504 2900.0 187.147598 14000.0 188.116699 130.0 188.150604 2000.0 189.033203 88.0 189.089798 210.0 189.126999 2500.0 189.163605 4000.0 190.128998 300.0 190.166397 530.0 191.106094 2400.0 191.141907 1500.0 191.182098 180.0 192.112305 500.0 192.146194 120.0 193.121994 7100.0 193.157806 120.0 194.122696 840.0 195.118195 3300.0 195.136002 4300.0 196.125504 1600.0 197.132401 11000.0 198.138504 2700.0 199.111893 1500.0 199.147797 53000.0 200.116592 210.0 200.151993 9100.0 201.128494 1000.0 201.163193 12000.0 202.128601 430.0 202.168396 1500.0 203.107605 360.0 203.142395 1800.0 203.179199 640.0 204.147995 320.0 204.186295 160.0 205.121597 2800.0 205.157303 490.0 206.125 210.0 207.137207 5800.0 208.139801 1200.0 209.132401 21000.0 210.135895 3200.0 211.110199 290.0 211.147705 15000.0 211.283493 98.0 212.118805 190.0 212.153793 4300.0 213.128098 2100.0 213.163498 67000.0 214.128098 260.0 214.166901 10000.0 215.109802 150.0 215.1427 2100.0 215.179398 14000.0 216.149902 350.0 216.182999 2100.0 217.122803 970.0 217.158005 1100.0 218.127197 110.0 218.156097 180.0 218.202103 180.0 219.138199 1800.0 219.173294 450.0 220.138397 460.0 221.154099 5400.0 222.154999 670.0 223.148697 5400.0 224.152405 680.0 225.163498 8500.0 226.130203 120.0 226.167206 1900.0 227.143005 30000.0 227.178894 47000.0 228.000305 83.0 228.145996 4600.0 228.183197 8200.0 228.266998 85.0 229.125702 210.0 229.158096 5800.0 229.192795 3900.0 230.162506 940.0 230.197205 450.0 230.432404 81.0 231.137894 1600.0 231.174393 1900.0 232.141098 300.0 232.182404 140.0 233.153503 4700.0 233.186905 260.0 234.154694 790.0 235.167999 3900.0 236.171707 660.0 237.164093 8800.0 238.167694 2000.0 239.179001 44000.0 239.4039 100.0 240.146301 240.0 240.182602 7300.0 241.158905 5400.0 241.195007 16000.0 242.162292 750.0 242.198303 2400.0 242.239594 88.0 243.138504 330.0 243.174194 2100.0 244.152603 91.0 244.178299 270.0 245.153397 52000.0 246.158203 7100.0 247.169006 21000.0 248.171402 3100.0 249.167007 1800.0 250.167206 360.0 250.1884 360.0 251.179199 3000.0 252.1819 680.0 253.158997 1200.0 253.195602 5400.0 254.202393 69000.0 254.443497 85.0 255.174393 5500.0 255.208496 26000.0 256.178589 1200.0 256.211487 3800.0 257.150085 530.0 257.192596 450.0 258.161987 230.0 258.188904 120.0 259.169098 14000.0 260.172089 2400.0 261.184998 13000.0 262.189392 2000.0 263.181213 2000.0 264.18399 600.0 265.19809 840.0 266.200989 230.0 267.172485 900.0 267.210388 1700.0 268.178406 92.0 268.218689 170.0 269.190613 2000.0 270.1922 320.0 271.169403 2300.0 272.174988 1300.0 272.213715 180.0 273.131989 110.0 273.184387 37000.0 273.588898 96.0 274.188385 6100.0 275.200287 1900.0 276.204102 300.0 276.485413 84.0 277.195709 1500.0 278.202087 390.0 279.17099 120.0 279.208588 720.0 279.48999 84.0 280.191986 120.0 281.18869 1400.0 281.222809 600.0 282.193695 290.0 282.233093 960.0 283.173798 84.0 283.206085 310.0 283.23941 310.0 285.185394 3300.0 286.193115 3300.0 287.198914 11000.0 288.203888 2000.0 289.212006 370.0 290.196411 80.0 290.215088 120.0 291.209503 720.0 292.210388 190.0 293.223907 2700.0 294.228394 680.0 295.204987 1100.0 295.241791 3400.0 296.205505 300.0 296.243805 770.0 297.177887 150.0 298.204407 97.0 299.200409 5400.0 300.204987 1900.0 301.215698 3000.0 302.217804 560.0 303.22879 120.0 304.216797 200.0 307.246613 140.0 308.252014 81.0 309.221313 750.0 309.258087 2500.0 310.232788 300.0 310.262604 640.0 311.202087 130.0 311.2388 160.0 312.205109 370.0 312.239105 87.0 313.215698 5600.0 314.220306 1200.0 315.231415 140.0 317.223389 310.0 319.242004 14000.0 320.244385 2600.0 321.246399 400.0 325.212585 670.0 326.226013 460.0 327.234894 860.0 327.266602 840.0 328.235992 260.0 328.273285 140.0 329.250214 96.0 335.232697 160.0 337.252502 18000.0 338.256409 4300.0 339.259094 420.0 340.240601 2300.0 341.2435 360.0 353.245697 240.0 354.255005 200.0 354.689301 83.0 354.94519 110.0 355.18399 180.0 355.262695 370000.0 355.366302 110.0 355.531799 200.0 355.605499 110.0 355.639008 89.0 355.670197 140.0 355.696289 140.0 355.746887 120.0 355.82251 82.0 355.860687 82.0 355.972412 130.0 356.265991 82000.0 356.407593 120.0 356.728485 84.0 356.843903 140.0 356.954407 110.0 357.269409 8400.0 358.270996 560.0 358.364288 87.0 358.438202 81.0 358.542603 80.0 358.740997 83.0 373.273987 7900.0 374.277802 1800.0 375.280396 120.0 END IONS BEGIN IONS PEPMASS=834.609 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489844 SCANS=4324 107.084999 83.0 145.1035 200.0 159.116699 230.0 167.103607 130.0 168.107407 85.0 173.131393 85.0 175.152405 88.0 189.165298 110.0 191.105698 130.0 194.137695 84.0 195.136307 170.0 207.140198 300.0 209.127594 80.0 213.165497 320.0 214.168396 84.0 215.182602 260.0 221.156006 120.0 227.141998 110.0 227.183105 88.0 233.158203 94.0 241.193497 260.0 242.195999 140.0 245.152603 590.0 246.162399 130.0 247.168594 120.0 255.210205 220.0 259.165405 320.0 260.172699 97.0 261.187012 170.0 273.1763 140.0 299.199799 130.0 309.255493 92.0 313.214996 300.0 319.2435 540.0 319.279114 96.0 320.238495 100.0 337.252014 1400.0 338.25351 380.0 353.256714 180.0 354.248199 150.0 355.26239 41000.0 356.2659 9800.0 357.270813 1600.0 358.271606 150.0 371.256287 120.0 373.27301 37000.0 374.277405 8900.0 375.278412 1400.0 376.285309 180.0 391.284088 3500.0 392.287994 560.0 393.296509 83.0 409.285309 120.0 426.321411 8900.0 427.32431 2500.0 428.326508 350.0 429.264008 390.0 429.336212 86.0 431.275909 7500.0 432.279694 180.0 449.29071 390.0 449.357086 85.0 483.256805 110.0 661.816284 82.0 781.555176 120.0 799.567078 230.0 817.583679 530.0 818.58252 390.0 839.56427 180.0 856.533081 100.0 END IONS BEGIN IONS PEPMASS=426.321 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489845 SCANS=389 245.151093 99.0 323.981812 110.0 355.260193 190.0 429.226013 84.0 END IONS BEGIN IONS PEPMASS=839.563 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489846 SCANS=1401 121.099098 93.0 141.071701 92.0 145.097397 160.0 147.116898 99.0 157.100693 180.0 159.114197 220.0 160.122101 200.0 161.128998 130.0 163.149307 130.0 169.104599 81.0 171.117294 130.0 175.151993 250.0 181.126602 110.0 187.144501 140.0 195.135605 170.0 199.147003 430.0 201.1595 200.0 207.138397 140.0 209.130402 270.0 209.162598 81.0 211.146805 130.0 213.1633 490.0 214.166901 160.0 215.185699 130.0 221.155304 130.0 222.162796 120.0 227.139008 220.0 227.179092 330.0 228.146301 97.0 228.182693 96.0 231.171295 110.0 241.160706 110.0 241.189499 240.0 242.205505 170.0 245.155502 840.0 246.161301 170.0 247.171402 440.0 249.162704 160.0 250.185501 87.0 255.173203 92.0 255.210007 150.0 257.205414 110.0 259.167908 270.0 261.187012 240.0 262.18161 210.0 273.183899 200.0 274.191101 120.0 275.19751 130.0 301.216705 85.0 313.212097 80.0 313.235809 87.0 315.234589 86.0 319.242004 660.0 320.243103 440.0 337.252502 1800.0 338.256287 1100.0 339.258606 360.0 355.262085 42000.0 355.36911 92.0 355.431 80.0 356.266388 30000.0 357.270111 8600.0 358.272614 900.0 359.269104 120.0 363.932892 88.0 373.273193 29000.0 374.276306 25000.0 374.349304 88.0 375.279694 7500.0 376.283905 750.0 377.292603 130.0 391.285492 1600.0 392.287811 1700.0 393.287994 690.0 401.255798 310.0 401.754913 210.0 409.2948 140.0 410.182892 82.0 410.253815 120.0 410.287598 200.0 410.7547 94.0 411.294708 310.0 412.285614 92.0 412.312714 110.0 419.262207 550.0 419.764191 370.0 420.263611 190.0 421.261597 100.0 426.319794 4400.0 427.188202 110.0 427.323212 5400.0 428.269806 890.0 428.326508 1300.0 428.772614 310.0 429.258392 790.0 429.331299 390.0 429.776611 110.0 430.265503 390.0 430.314087 93.0 430.920105 92.0 430.984406 80.0 431.063507 110.0 431.119995 210.0 431.276093 740000.0 431.420502 230.0 431.459412 150.0 431.500092 220.0 431.55191 380.0 431.595398 350.0 431.662292 250.0 431.726593 170.0 431.772308 210.0 431.846985 190.0 431.918793 230.0 431.946014 220.0 432.033386 260.0 432.128998 100.0 432.170807 160.0 432.279602 190000.0 432.418488 250.0 432.468811 160.0 432.546906 260.0 432.610504 110.0 432.635101 160.0 432.772003 81.0 432.812897 120.0 432.875214 140.0 432.987213 120.0 433.01889 140.0 433.070312 81.0 433.172089 96.0 433.216187 85.0 433.282715 29000.0 433.372406 140.0 433.55069 140.0 433.614685 96.0 433.996399 83.0 434.286407 2600.0 434.621002 110.0 434.707794 120.0 434.741394 80.0 434.799713 93.0 434.852509 100.0 434.883392 110.0 434.922913 160.0 435.011505 190.0 435.065613 100.0 435.138397 88.0 435.256012 220.0 435.290985 320.0 436.300812 110.0 437.271698 390.0 437.773102 330.0 438.1763 80.0 438.269409 160.0 439.782013 95.0 440.281006 93.0 441.483398 90.0 444.220215 82.0 445.209412 120.0 447.2435 1300.0 448.248199 510.0 448.872314 82.0 449.286713 43000.0 450.290802 11000.0 450.394287 82.0 451.225311 170.0 451.294189 1700.0 452.296112 140.0 461.228912 95.0 465.25061 3500.0 466.2547 980.0 467.254486 130.0 469.2435 83.0 472.303894 1100.0 473.3125 420.0 481.220612 98.0 483.260986 620.0 484.261292 250.0 485.270691 170.0 488.270905 130.0 596.400085 82.0 605.392212 98.0 605.895813 110.0 607.393616 81.0 614.408997 180.0 614.909119 330.0 615.406677 140.0 615.917419 97.0 623.405701 460.0 623.90332 730.0 624.411926 200.0 632.408081 870.0 632.916077 1200.0 633.420776 480.0 633.930176 120.0 634.417725 130.0 752.487671 130.0 782.576172 130.0 799.5672 180.0 800.576416 300.0 801.503723 330.0 801.584229 190.0 802.49707 410.0 802.588928 110.0 803.4953 200.0 817.582886 100.0 818.586426 510.0 819.51123 710.0 819.589417 610.0 820.504822 700.0 820.582825 210.0 821.522278 240.0 823.512085 140.0 837.516418 1500.0 838.41803 87.0 838.522522 1600.0 839.416382 91.0 839.562927 14000.0 840.563293 7500.0 841.570618 2200.0 842.583923 400.0 855.529114 6800.0 856.531616 4500.0 857.533386 1700.0 858.535217 330.0 859.523621 240.0 860.539001 240.0 861.54187 110.0 863.538391 98.0 869.487915 190.0 870.509277 87.0 871.500793 370.0 END IONS BEGIN IONS PEPMASS=357.279 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489847 SCANS=57 95.049103 150.0 95.0858 7800.0 96.089897 770.0 97.064201 97.0 97.102203 200.0 99.044296 700.0 99.080399 110.0 101.060997 1100.0 102.055298 83.0 103.056503 310.0 105.033897 300.0 105.070602 7100.0 106.072899 750.0 107.085701 12000.0 108.091103 770.0 109.065201 520.0 109.101097 8100.0 110.071404 110.0 110.105797 590.0 111.0811 470.0 115.0755 190.0 117.069801 630.0 119.048897 170.0 119.0858 11000.0 120.088799 840.0 121.067001 700.0 121.1017 10000.0 122.103897 1200.0 123.0802 970.0 123.116898 1600.0 124.085098 260.0 124.117897 250.0 125.094803 270.0 125.128899 81.0 127.074203 1000.0 128.061401 210.0 129.068893 270.0 130.077194 290.0 131.085297 3200.0 132.088394 200.0 133.068298 160.0 133.1008 14000.0 134.104095 1400.0 135.081894 1400.0 135.116699 15000.0 136.083694 120.0 136.120499 1500.0 137.062103 82.0 137.095901 920.0 137.131699 890.0 139.075897 690.0 139.111496 150.0 141.092896 380.0 142.075195 94.0 142.093994 100.0 143.084198 780.0 144.090195 180.0 145.101303 5700.0 146.1064 490.0 147.080795 860.0 147.116699 15000.0 148.119904 1700.0 149.058395 190.0 149.095901 3900.0 149.132401 12000.0 150.097702 390.0 150.134598 1100.0 151.074799 90.0 151.112396 630.0 151.145401 110.0 152.113602 200.0 153.0905 1900.0 154.096207 220.0 155.086594 330.0 155.107407 350.0 156.093399 240.0 157.1008 1300.0 158.106506 330.0 159.078796 320.0 159.116898 6100.0 160.121506 1200.0 161.096405 800.0 161.132202 14000.0 162.100998 170.0 162.135605 1800.0 163.111496 2300.0 163.147903 6100.0 164.117294 110.0 164.150406 640.0 165.091599 830.0 165.1306 440.0 166.091797 220.0 166.133408 100.0 167.1064 2900.0 169.100494 2400.0 170.107895 380.0 171.116302 1800.0 172.118301 270.0 173.0952 500.0 173.132095 6400.0 174.135193 840.0 175.112 1800.0 175.148102 11000.0 176.1147 340.0 176.151596 1300.0 177.087204 300.0 177.127899 3600.0 177.162903 2300.0 178.131302 330.0 178.166107 430.0 179.106201 1600.0 179.143494 160.0 180.108505 220.0 181.121704 3300.0 182.124802 570.0 183.116806 1700.0 184.119598 110.0 185.131607 3000.0 186.139999 420.0 187.110199 1100.0 187.1483 7900.0 188.111603 190.0 188.149796 1200.0 189.128098 2100.0 189.1642 5700.0 190.127899 180.0 190.167496 830.0 191.105499 1100.0 191.144806 1000.0 191.178802 480.0 192.146194 120.0 193.121796 2900.0 194.125 270.0 195.1371 6200.0 195.938705 100.0 196.139099 1100.0 197.130203 1700.0 198.136398 400.0 199.113007 82.0 199.1483 2200.0 200.153107 300.0 201.128204 320.0 201.163803 9700.0 202.129303 98.0 202.166702 1100.0 203.1418 2800.0 203.179504 4000.0 204.147995 600.0 204.177994 660.0 205.121704 900.0 205.156799 600.0 207.137497 3900.0 208.142807 480.0 209.153503 2700.0 210.143997 500.0 211.147705 5000.0 212.151093 940.0 213.162399 1900.0 214.164307 160.0 215.1427 920.0 215.179092 21000.0 216.182098 3700.0 217.119995 120.0 217.156906 1100.0 217.1931 2000.0 218.1987 250.0 219.138107 690.0 219.174301 300.0 221.153595 8200.0 222.156494 1300.0 223.167297 670.0 225.162796 2900.0 226.165497 600.0 227.144501 150.0 227.179199 1000.0 228.1474 87.0 228.180695 290.0 229.158798 3700.0 229.195007 6000.0 230.160599 660.0 230.198898 1200.0 231.173706 610.0 231.209305 230.0 233.1539 1700.0 234.156296 240.0 235.168503 4800.0 236.175003 620.0 237.162994 350.0 237.177994 330.0 238.169693 140.0 239.180893 940.0 240.183105 310.0 241.161697 230.0 241.193893 1100.0 242.198807 220.0 243.174301 1500.0 243.211197 4800.0 244.175995 120.0 244.214493 980.0 245.155396 210.0 245.190704 310.0 245.2155 150.0 246.193893 95.0 247.168701 14000.0 248.173096 2300.0 249.185303 3200.0 250.184494 650.0 251.187195 420.0 252.179398 130.0 253.192993 190.0 255.171402 110.0 255.205597 99.0 256.221008 210.0 257.187103 660.0 257.23111 780.0 258.195099 160.0 258.224213 180.0 259.170807 150.0 261.184692 10000.0 262.188202 1600.0 263.200195 1700.0 264.203796 120.0 265.193787 830.0 266.199097 250.0 267.210388 290.0 269.195709 130.0 269.232513 120.0 271.210907 120.0 273.185089 780.0 274.190613 80.0 275.200409 5700.0 276.203491 660.0 277.208893 490.0 278.2099 140.0 279.210388 390.0 280.214508 94.0 281.226288 150.0 282.230896 130.0 283.206604 550.0 287.199707 1100.0 288.205688 120.0 289.216492 980.0 290.221893 320.0 293.226196 300.0 295.241913 900.0 296.248688 160.0 297.2211 310.0 297.25769 1100.0 298.26059 190.0 301.215515 2300.0 302.221191 620.0 311.234589 170.0 311.273987 96.0 315.232086 650.0 321.256409 3800.0 322.261292 1100.0 329.239594 160.0 339.267212 2800.0 340.267487 690.0 357.278809 28000.0 358.281586 6700.0 359.285095 1300.0 END IONS BEGIN IONS PEPMASS=807.574 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489848 SCANS=6037 147.116302 250.0 149.134598 80.0 162.141693 81.0 167.114899 94.0 175.149704 180.0 181.123093 130.0 189.166702 100.0 193.130905 100.0 195.135498 250.0 201.164307 83.0 207.132294 150.0 215.177994 410.0 221.154907 180.0 229.194199 160.0 243.2108 260.0 247.173706 110.0 261.190186 120.0 275.195312 250.0 276.197815 100.0 321.258606 180.0 322.265289 150.0 339.267487 880.0 340.269196 260.0 357.277588 15000.0 358.282806 4300.0 359.285889 1000.0 375.290588 150.0 385.265503 83.0 394.255402 140.0 397.269714 190.0 403.270813 280.0 403.759186 120.0 405.264099 87.0 410.194397 87.0 411.197113 310.0 411.332703 150.0 412.268799 340.0 412.768494 330.0 413.272491 300.0 414.770813 87.0 415.124786 120.0 415.170898 92.0 415.281189 240000.0 415.406586 88.0 415.474792 270.0 415.517914 390.0 415.556091 270.0 415.577209 290.0 415.8367 110.0 416.025085 120.0 416.28479 59000.0 416.569305 140.0 417.286896 9000.0 418.29129 860.0 419.180908 83.0 419.974487 100.0 421.270386 260.0 421.778503 88.0 422.277496 100.0 429.210693 470.0 431.250397 480.0 433.291687 40000.0 434.296295 10000.0 435.296204 1200.0 436.297913 100.0 445.228607 93.0 449.257111 1800.0 450.259888 310.0 456.306213 1500.0 457.312012 370.0 458.310791 190.0 467.264099 930.0 468.264313 280.0 469.273712 120.0 582.398315 80.0 590.409119 140.0 590.907227 230.0 591.418701 80.0 599.408325 200.0 599.909973 230.0 600.439087 140.0 608.423706 900.0 608.924072 1000.0 609.419189 350.0 609.922302 140.0 755.513428 100.0 775.51178 92.0 776.542175 83.0 787.512573 260.0 788.523193 190.0 789.545471 120.0 791.536804 81.0 805.530273 1000.0 806.532104 920.0 807.568604 1000.0 808.574402 420.0 809.527771 100.0 809.582703 220.0 821.502502 160.0 823.538513 2800.0 824.542419 1600.0 825.549316 610.0 826.545593 230.0 827.543213 120.0 828.542786 110.0 837.513672 210.0 838.507385 140.0 839.506104 820.0 840.527588 110.0 END IONS BEGIN IONS PEPMASS=410.326 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489849 SCANS=664 118.999603 86.0 177.972 86.0 217.1026 81.0 END IONS BEGIN IONS PEPMASS=375.289 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489850 SCANS=218 95.0858 4300.0 96.0905 500.0 97.064201 340.0 97.1017 200.0 99.043602 860.0 101.060204 830.0 103.055099 120.0 105.070297 3600.0 106.073502 160.0 107.085403 5300.0 108.089897 970.0 109.064598 530.0 109.101303 4400.0 110.105698 250.0 111.078903 130.0 113.0616 130.0 115.0756 250.0 117.068703 490.0 119.059303 83.0 119.0858 5000.0 120.087196 580.0 121.064796 300.0 121.100899 7400.0 122.1045 520.0 123.082397 180.0 123.115601 910.0 124.122299 240.0 127.0746 480.0 131.0849 1200.0 133.101395 9100.0 134.105103 760.0 135.079895 1100.0 135.116501 12000.0 136.084198 82.0 136.120193 1100.0 137.0961 560.0 137.132507 470.0 138.101593 130.0 139.074295 330.0 141.068298 110.0 141.091599 490.0 143.085297 560.0 144.091507 83.0 145.1008 2800.0 146.107101 430.0 147.080795 270.0 147.116898 10000.0 148.119995 850.0 149.095505 930.0 149.132294 10000.0 150.134995 1300.0 151.075607 210.0 151.111496 1500.0 151.150406 360.0 152.113403 140.0 153.091797 1300.0 155.081802 97.0 155.106506 110.0 156.0914 91.0 157.102203 840.0 158.104706 240.0 159.079697 85.0 159.116806 4600.0 160.119904 580.0 161.095703 390.0 161.132202 14000.0 162.100098 100.0 162.135895 1400.0 163.112305 1800.0 163.147995 7700.0 164.117401 220.0 164.151596 830.0 165.0896 220.0 165.126602 580.0 166.091995 86.0 167.107101 1600.0 167.137604 98.0 168.110306 89.0 169.100906 670.0 170.105606 130.0 171.116302 920.0 172.115707 100.0 173.093399 210.0 173.132401 2000.0 174.135803 370.0 175.110703 2300.0 175.148102 12000.0 176.113007 430.0 176.151794 1700.0 177.093704 150.0 177.127594 4500.0 177.163895 2000.0 178.129395 760.0 178.162598 330.0 179.1064 1600.0 181.121902 7500.0 182.124496 520.0 183.115997 360.0 183.138397 140.0 185.132004 810.0 186.148697 120.0 187.108597 150.0 187.1474 3200.0 188.150101 620.0 189.126907 1600.0 189.1633 6600.0 190.129807 200.0 190.167999 720.0 191.107697 240.0 191.140396 700.0 191.178101 300.0 192.146698 200.0 192.177902 81.0 193.121994 6500.0 194.125198 640.0 195.137695 10000.0 196.141998 1200.0 197.131897 980.0 199.147995 940.0 200.149597 280.0 201.130493 400.0 201.1633 10000.0 202.165802 1900.0 203.143005 1100.0 203.178604 3200.0 204.181503 310.0 205.118896 270.0 205.158096 520.0 205.195007 88.0 207.1371 4200.0 208.141693 810.0 209.153198 2300.0 210.1633 180.0 211.149399 1500.0 212.152695 140.0 213.163605 620.0 214.167297 110.0 215.142197 690.0 215.179398 12000.0 216.183502 1500.0 217.157898 310.0 217.193298 2800.0 218.1651 89.0 218.199203 540.0 219.138107 350.0 219.175903 330.0 221.153595 3800.0 222.159805 640.0 223.166901 490.0 225.163895 670.0 226.171295 160.0 227.180099 670.0 229.158905 1800.0 229.194199 4500.0 230.167206 290.0 230.199203 680.0 231.1716 250.0 231.207596 280.0 233.153198 1100.0 234.155396 260.0 235.168396 1800.0 236.168793 300.0 237.179901 210.0 238.175995 87.0 239.181 1200.0 240.184204 290.0 241.194504 410.0 242.162506 86.0 243.172897 950.0 243.210403 4000.0 244.215103 860.0 245.187698 180.0 247.168594 7200.0 248.169601 900.0 249.182999 1800.0 250.186905 430.0 251.180099 200.0 252.195694 83.0 253.1922 260.0 254.200104 120.0 255.209305 360.0 256.218689 350.0 257.190613 1200.0 257.225891 3100.0 258.198212 96.0 258.22699 400.0 259.19989 84.0 261.184296 3500.0 262.187195 560.0 263.200714 1100.0 264.202087 420.0 265.195496 480.0 269.191406 130.0 271.205414 170.0 273.183197 260.0 274.185211 160.0 275.200012 8200.0 276.204315 1300.0 277.215912 380.0 279.209106 520.0 280.210205 160.0 281.227692 220.0 282.226807 120.0 283.204803 300.0 284.203613 85.0 287.203796 370.0 288.207703 140.0 289.214813 3200.0 290.218292 480.0 293.224396 100.0 295.246185 190.0 296.242493 160.0 297.228912 110.0 297.260498 530.0 298.224792 120.0 301.217102 2100.0 302.220795 400.0 304.232788 110.0 311.237701 270.0 315.234406 480.0 321.257812 2400.0 322.260498 330.0 323.265015 87.0 329.257507 99.0 339.266113 2200.0 340.2724 790.0 355.267487 83.0 357.278595 38000.0 358.281494 8800.0 359.284302 720.0 375.289398 170.0 END IONS BEGIN IONS PEPMASS=415.282 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489851 SCANS=655 95.083603 130.0 107.087303 210.0 109.104797 250.0 111.080597 88.0 121.103302 210.0 133.101395 110.0 133.976395 82.0 135.078995 93.0 135.115402 340.0 147.115005 460.0 149.059692 150.0 149.132706 340.0 154.101303 83.0 158.092102 87.0 161.133408 170.0 167.104401 170.0 175.146896 320.0 176.146606 83.0 177.163406 200.0 189.165405 190.0 193.125305 210.0 195.138107 370.0 201.165298 360.0 203.180298 150.0 209.156906 82.0 213.167694 110.0 215.180893 600.0 216.179703 100.0 217.195099 120.0 221.154205 300.0 222.153503 120.0 223.164505 100.0 235.165298 130.0 239.003693 100.0 239.178802 130.0 243.2099 180.0 244.216095 91.0 247.168701 270.0 248.170303 160.0 249.181107 340.0 261.188599 270.0 263.207703 130.0 275.198792 400.0 297.254486 130.0 301.224487 130.0 321.257599 130.0 339.270386 280.0 351.1922 88.0 357.276703 2400.0 358.281891 320.0 359.284302 240.0 395.227814 89.0 397.272705 81.0 413.266693 160.0 414.236603 140.0 414.345795 120.0 415.281586 14000.0 416.284698 2900.0 417.289093 490.0 431.244812 210.0 432.251312 85.0 433.293304 2300.0 434.299286 730.0 435.302612 94.0 450.260101 120.0 456.312286 100.0 END IONS BEGIN IONS PEPMASS=785.592 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Deoxycholic acid from NIST14 [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489852 SCANS=1410 95.0867 570.0 101.060097 95.0 105.070999 470.0 106.073898 85.0 107.085503 990.0 108.090599 82.0 109.101196 1500.0 110.100502 120.0 115.077599 170.0 119.085297 440.0 121.100403 1000.0 122.103302 86.0 123.077599 150.0 123.117897 500.0 125.098503 110.0 129.092804 180.0 131.087204 95.0 133.100693 790.0 134.106903 120.0 135.080902 110.0 135.115906 2900.0 136.117905 240.0 137.093597 430.0 137.132202 400.0 139.076401 120.0 141.090195 250.0 143.084595 180.0 143.103302 100.0 145.103699 440.0 147.116699 3000.0 148.119904 350.0 149.095596 390.0 149.132294 3300.0 150.096497 120.0 150.134201 580.0 151.111298 430.0 151.144699 120.0 153.089798 780.0 154.101196 140.0 155.106796 760.0 156.113403 96.0 159.116302 380.0 160.117905 150.0 161.099396 130.0 161.132294 4000.0 162.138397 540.0 163.112793 310.0 163.147903 3200.0 164.152298 510.0 165.0914 160.0 165.127594 560.0 167.105896 2700.0 168.110596 360.0 169.098099 92.0 169.121307 710.0 170.124893 120.0 171.111603 110.0 173.133698 510.0 175.148407 5100.0 176.113693 81.0 176.152496 550.0 177.0905 90.0 177.126404 590.0 177.163803 1400.0 178.130905 110.0 178.167297 340.0 179.103195 250.0 179.147507 140.0 181.121704 4500.0 182.126404 520.0 183.134399 320.0 184.139099 110.0 185.135498 320.0 187.115097 110.0 187.148499 1600.0 188.152695 220.0 189.126999 270.0 189.163498 4500.0 190.164307 830.0 191.141296 170.0 191.177505 370.0 193.122299 1500.0 193.160904 160.0 193.182098 84.0 194.126602 220.0 195.137604 10000.0 196.142105 1500.0 197.137207 240.0 199.142395 86.0 201.163406 2700.0 202.164795 310.0 203.143906 600.0 203.179794 4600.0 204.147797 170.0 204.183502 740.0 205.122406 160.0 205.160599 240.0 206.195908 130.0 207.1371 3800.0 208.139999 470.0 209.155502 1800.0 210.156601 300.0 211.148697 1000.0 211.274307 150.0 212.151703 300.0 213.163498 180.0 215.142197 290.0 215.179398 11000.0 216.183304 1900.0 217.195496 1300.0 218.197205 300.0 219.135803 110.0 219.173096 1200.0 220.177795 160.0 221.152893 8700.0 222.156296 1200.0 223.169693 920.0 224.166199 280.0 225.161499 810.0 226.166 120.0 227.175705 390.0 229.158493 1100.0 229.194794 6200.0 230.160202 190.0 230.197693 1000.0 231.212601 150.0 233.152695 620.0 233.189301 89.0 235.168701 3600.0 236.169403 440.0 237.185104 1100.0 238.188202 300.0 239.174103 180.0 241.196899 730.0 242.197296 160.0 243.174103 780.0 243.210495 9100.0 244.176498 350.0 244.214493 1600.0 245.2155 240.0 247.169006 6800.0 248.173294 1400.0 249.184494 2100.0 250.191101 330.0 251.181198 140.0 252.185898 100.0 255.205307 180.0 257.192688 450.0 257.225586 800.0 258.19339 99.0 258.227295 180.0 259.205688 96.0 261.184387 4600.0 262.187408 790.0 263.200012 2600.0 264.202911 470.0 265.199585 270.0 269.191986 110.0 270.227509 96.0 273.189087 350.0 275.19931 5200.0 276.204315 810.0 277.213989 280.0 279.209198 170.0 281.223999 160.0 283.204895 350.0 287.2005 920.0 288.205688 290.0 289.21579 680.0 289.435486 83.0 290.217102 210.0 291.229614 110.0 293.223785 150.0 295.238495 360.0 296.243408 110.0 297.218597 350.0 297.256989 1100.0 298.25769 140.0 299.2612 160.0 301.215393 2100.0 302.218506 260.0 303.2211 180.0 311.239288 170.0 311.271301 960.0 312.241394 86.0 312.274109 190.0 315.2323 480.0 321.256989 8700.0 322.259888 1900.0 323.262787 430.0 339.268311 30000.0 339.669708 95.0 340.270905 7400.0 341.274414 1200.0 355.263397 260.0 356.266602 140.0 356.87619 87.0 357.056702 87.0 357.139496 100.0 357.177887 89.0 357.27829 350000.0 357.532715 99.0 357.629089 150.0 357.683105 210.0 357.866913 91.0 357.968903 100.0 358.200897 83.0 358.281586 89000.0 358.502289 110.0 358.595886 87.0 358.820099 86.0 358.867188 94.0 358.904602 96.0 359.210114 110.0 359.284698 12000.0 359.389313 98.0 360.288086 980.0 360.513306 90.0 360.5784 87.0 361.295685 190.0 375.288788 9100.0 376.293488 2300.0 377.298615 260.0 383.288086 80.0 393.302399 360.0 394.303192 100.0 394.329498 100.0 767.573792 85.0 768.596313 150.0 785.595398 380.0 786.591125 170.0 787.580383 94.0 END IONS BEGIN IONS PEPMASS=653.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenyl phosphate from NIST14 [IIN-based on: CCMSLIB00003138054] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489853 SCANS=1626 95.050201 250.0 98.982101 180.0 150.043701 130.0 151.058701 150.0 152.061996 4500.0 153.069595 17000.0 154.074203 1900.0 155.071899 88.0 157.0047 130.0 168.054703 550.0 169.063202 690.0 170.074203 230.0 171.079605 4400.0 172.083206 560.0 175.014893 1300.0 179.058395 320.0 181.076004 340.0 184.067307 150.0 187.031906 240.0 189.048401 210.0 193.025101 120.0 202.076004 570.0 203.082596 170.0 205.040695 86.0 214.082306 110.0 215.026306 4300.0 216.029694 980.0 227.084198 790.0 228.093597 5700.0 229.100494 9700.0 230.104706 1900.0 231.105606 180.0 233.035995 36000.0 234.0401 4000.0 235.042404 430.0 240.620895 86.0 246.096802 160.0 247.116699 150.0 250.039795 88.0 251.046707 18000.0 252.050293 2300.0 253.051697 240.0 263.062592 110.0 269.057709 220.0 291.055603 400.0 292.0578 98.0 309.067505 3800.0 310.069489 680.0 310.287506 120.0 310.30899 160.0 324.351501 80.0 325.035187 110.0 325.115906 120.0 325.153595 140.0 325.323792 82.0 325.61441 100.0 325.759705 110.0 325.935791 95.0 325.964996 92.0 326.007385 110.0 326.065002 82.0 326.092499 140.0 326.17691 140.0 326.217194 120.0 326.250885 100.0 326.279907 81.0 326.3396 130.0 326.409393 100.0 326.441315 110.0 326.472809 110.0 326.544312 110.0 326.584106 98.0 326.620697 150.0 326.669098 180.0 326.704987 110.0 326.729095 88.0 326.756897 100.0 326.793488 260.0 326.828796 140.0 326.876099 170.0 326.901794 220.0 327.077789 1300000.0 327.179901 110.0 327.219208 140.0 327.319702 240.0 327.415588 1900.0 327.489014 260.0 327.508911 280.0 327.558105 160.0 327.596191 150.0 327.662415 1300.0 327.714905 580.0 327.770905 130.0 327.882202 140.0 327.933014 210.0 327.979797 230.0 328.080994 260000.0 328.1745 110.0 328.214203 96.0 328.253204 160.0 328.313293 290.0 328.348602 110.0 328.369812 130.0 328.400696 110.0 328.428986 110.0 328.483185 140.0 328.52179 260.0 328.565887 100.0 328.59549 100.0 328.647614 140.0 328.882202 140.0 328.945312 89.0 329.083893 30000.0 329.206696 120.0 329.403809 110.0 329.526611 110.0 329.568909 83.0 329.714508 92.0 329.839905 92.0 329.979095 80.0 330.039398 120.0 330.087891 1700.0 330.308289 130.0 330.341309 210.0 330.398804 110.0 330.422302 170.0 330.502106 120.0 330.891296 87.0 331.088287 170.0 331.378998 96.0 339.629089 84.0 345.087799 3200.0 346.088593 670.0 347.092285 120.0 368.105499 830.0 369.105194 410.0 502.535187 92.0 END IONS BEGIN IONS PEPMASS=327.078 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenyl phosphate from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489854 SCANS=38 95.049698 2800.0 96.050201 130.0 98.984703 470.0 101.016701 180.0 105.045197 140.0 111.043503 380.0 115.054703 140.0 121.029602 1200.0 122.031898 92.0 126.046204 92.0 127.052902 170.0 128.062897 420.0 129.011993 290.0 129.068802 100.0 138.994904 2700.0 139.055099 170.0 140.002502 760.0 140.064301 120.0 141.070602 1300.0 142.075104 590.0 143.0849 1200.0 144.088104 120.0 145.064301 620.0 146.064606 97.0 150.045898 590.0 151.000397 110.0 151.053406 4200.0 152.061996 130000.0 152.129303 110.0 153.069397 140000.0 153.439194 97.0 154.072998 18000.0 155.062698 1100.0 156.076202 120.0 157.005295 2300.0 159.004807 94.0 166.984604 93.0 168.0569 25000.0 169.063904 18000.0 170.070908 4200.0 171.030701 99.0 171.080002 16000.0 172.083206 2000.0 173.0867 93.0 175.014999 13000.0 176.019104 1100.0 179.060501 7400.0 180.0634 710.0 181.075302 2400.0 182.078201 350.0 182.994003 82.0 187.030197 6600.0 188.0336 800.0 189.045898 880.0 190.046799 94.0 191.004807 110.0 191.080795 170.0 193.025208 720.0 194.030899 110.0 197.072998 86.0 201.069504 370.0 202.076904 5400.0 203.084198 3000.0 204.091507 480.0 205.0439 1500.0 205.101105 100.0 206.045898 120.0 207.045593 99.0 214.076599 470.0 215.025299 80000.0 215.084198 85.0 216.029907 13000.0 217.0327 960.0 217.104599 370.0 219.083099 140.0 219.114304 100.0 220.0905 110.0 226.078094 1300.0 227.085205 9700.0 228.093002 60000.0 228.154099 190.0 229.099899 46000.0 230.104004 8300.0 231.105606 610.0 232.022705 170.0 232.088196 160.0 232.610107 110.0 232.828903 120.0 233.035904 230000.0 233.084 130.0 234.039398 28000.0 234.1017 110.0 234.584106 85.0 235.042801 2900.0 236.040207 140.0 244.087204 1300.0 245.092102 440.0 246.098999 430.0 247.112396 380.0 249.028305 220.0 250.036301 700.0 250.871201 130.0 250.964493 96.0 250.990906 110.0 251.046494 170000.0 251.125595 94.0 251.291107 81.0 251.337708 120.0 252.050003 23000.0 253.052399 2400.0 254.056305 280.0 256.049805 150.0 257.105499 100.0 263.059814 340.0 269.057312 2200.0 270.062012 200.0 271.061798 120.0 273.051086 180.0 274.064514 180.0 275.069 83.0 291.056885 3300.0 292.062988 940.0 293.058105 110.0 309.067505 8600.0 310.070099 2000.0 310.305786 82.0 311.077087 120.0 325.536499 90.0 326.398987 80.0 326.620514 150.0 326.883209 99.0 326.977203 160.0 327.077515 370000.0 327.219696 120.0 327.366089 190.0 327.416992 220.0 327.457886 130.0 327.4953 140.0 327.629486 92.0 327.659485 120.0 327.708099 130.0 327.751099 87.0 327.773712 86.0 327.968414 85.0 328.08139 76000.0 328.2052 80.0 328.270905 95.0 329.083801 9200.0 330.090515 320.0 333.05481 88.0 345.089813 840.0 346.093414 230.0 368.100311 150.0 END IONS BEGIN IONS PEPMASS=344.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenyl phosphate from NIST14 [IIN-based on: CCMSLIB00003138054] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489855 SCANS=1007 95.049599 120.0 111.043999 130.0 151.053696 200.0 152.061798 6800.0 153.069 12000.0 154.072998 1300.0 168.056702 1300.0 169.063004 800.0 170.067505 220.0 171.080505 1900.0 172.083099 240.0 175.0159 610.0 176.017899 280.0 179.058701 470.0 181.075195 140.0 187.028198 400.0 189.037796 96.0 190.076202 93.0 193.023804 90.0 194.9496 110.0 202.076599 280.0 203.083099 280.0 204.088806 89.0 205.043594 100.0 215.025604 3900.0 216.028107 610.0 227.086304 450.0 228.093399 4000.0 229.100296 4000.0 230.106903 1300.0 230.974197 99.0 233.035995 22000.0 234.039398 3100.0 235.0392 140.0 244.089996 150.0 245.048599 110.0 245.1008 150.0 247.110596 150.0 248.984802 700.0 251.046402 12000.0 252.0504 1700.0 253.050201 280.0 266.991089 340.0 269.056396 460.0 270.06189 94.0 274.060089 85.0 289.004608 88.0 291.054291 370.0 292.076385 130.0 307.003815 100.0 309.068695 1100.0 310.072601 160.0 325.013214 290.0 326.076111 100.0 327.077698 100000.0 327.248596 110.0 328.080688 21000.0 329.083893 1900.0 330.083405 99.0 330.143097 88.0 343.023407 550.0 345.0914 120.0 361.038513 99.0 364.064789 84.0 368.1073 120.0 463.006714 87.0 633.072998 200.0 END IONS BEGIN IONS PEPMASS=1001.2 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenyl phosphate from NIST14 [IIN-based on: CCMSLIB00003138054] [3M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489856 SCANS=1627 104.110497 280.0 349.058899 78000.0 350.062714 14000.0 351.065796 1400.0 352.070099 260.0 367.069305 3700.0 368.075592 370.0 390.085999 770.0 391.090607 240.0 392.084595 82.0 485.265289 120.0 522.351624 250.0 544.327271 300.0 634.22522 190.0 675.128113 220.0 676.130798 93.0 END IONS BEGIN IONS PEPMASS=675.13 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenyl phosphate from NIST14 [IIN-based on: CCMSLIB00003138054] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489857 SCANS=1006 142.090698 110.0 152.068298 120.0 153.073303 100.0 230.108002 85.0 232.007706 83.0 233.037201 280.0 240.098297 87.0 246.069397 90.0 248.979996 120.0 251.048294 200.0 252.043594 110.0 286.062408 81.0 292.119904 83.0 310.670197 87.0 316.033112 92.0 325.018005 190.0 326.043488 81.0 327.078003 13000.0 328.081085 16000.0 328.434814 88.0 329.033691 100.0 329.083008 10000.0 330.084503 1300.0 331.088287 160.0 343.032715 110.0 346.053314 1700.0 346.234802 88.0 346.552399 920.0 347.053009 540.0 348.026215 100.0 348.101105 82.0 348.1763 86.0 348.52829 97.0 348.704102 100.0 348.870087 95.0 348.900085 120.0 348.955505 110.0 349.059814 510000.0 349.200104 250.0 349.24939 190.0 349.276703 140.0 349.30899 210.0 349.334015 210.0 349.376312 170.0 349.40921 180.0 349.480591 300.0 349.569611 150.0 349.602112 85.0 349.645294 160.0 349.717285 160.0 349.788513 91.0 349.873596 120.0 349.930695 96.0 350.063202 97000.0 350.275604 94.0 350.321899 120.0 350.381897 95.0 350.474792 94.0 350.712097 93.0 350.846588 81.0 351.009399 110.0 351.065887 11000.0 351.299591 110.0 351.423889 92.0 352.067291 800.0 352.165802 98.0 352.362091 82.0 353.077698 120.0 353.232391 110.0 353.377197 83.0 354.051392 83.0 355.055786 1900.0 355.196899 160.0 355.55899 680.0 356.061707 480.0 356.191711 98.0 356.569611 130.0 362.041107 120.0 363.03891 160.0 364.062897 6000.0 364.163788 90.0 364.219086 370.0 364.566101 3300.0 364.716003 120.0 365.067291 1000.0 365.223785 93.0 365.572113 140.0 365.909912 100.0 366.05481 140.0 366.558105 160.0 367.07019 20000.0 368.074493 3700.0 369.075287 760.0 370.637604 97.0 371.054504 380.0 371.547913 110.0 372.046997 240.0 373.06781 3200.0 373.56839 940.0 374.070587 450.0 374.539703 110.0 374.574799 160.0 375.066986 290.0 375.570007 240.0 383.040802 88.0 384.57251 220.0 385.578186 130.0 390.086395 3800.0 391.089111 870.0 392.094208 120.0 401.044098 400.0 402.0513 81.0 419.013611 85.0 419.072998 140.0 463.009094 80.0 481.010803 170.0 489.012085 81.0 509.085297 1400.0 509.587891 660.0 510.089996 360.0 511.081085 220.0 512.091675 310.0 512.599976 190.0 516.077881 110.0 518.091675 410.0 518.60022 210.0 519.09729 190.0 540.025513 92.0 633.076721 700.0 634.080872 210.0 END IONS BEGIN IONS PEPMASS=670.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Triphenyl phosphate from NIST14 [IIN-based on: CCMSLIB00003138054] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489858 SCANS=1630 104.105499 150.0 153.0737 110.0 177.105698 120.0 203.009506 200.0 233.038193 150.0 262.083588 130.0 266.891815 100.0 313.957886 140.0 327.077698 16000.0 328.081299 2800.0 329.085205 470.0 330.081604 83.0 349.059601 320.0 485.265991 240.0 634.245972 140.0 END IONS BEGIN IONS PEPMASS=1065.68 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003137223] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/ACCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC INCHI= InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489859 SCANS=4094 104.107399 2500.0 105.110901 160.0 184.073395 1100.0 339.287994 110.0 485.265198 3200.0 486.263489 780.0 487.282196 120.0 504.353485 90.0 518.321472 130.0 519.316528 87.0 522.356323 730.0 523.358093 390.0 524.374084 98.0 536.370178 300.0 537.371277 160.0 544.337219 8300.0 545.33728 2700.0 546.343628 490.0 547.334412 85.0 1065.687622 850.0 1066.680908 330.0 1067.708618 140.0 END IONS BEGIN IONS PEPMASS=1043.7 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003137223] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/ACCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC INCHI= InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489860 SCANS=3976 98.985802 220.0 104.107498 65000.0 105.110703 3500.0 106.1129 120.0 125.0 1400.0 164.594604 89.0 181.026306 120.0 184.073105 140000.0 185.076004 8000.0 186.077698 1100.0 187.085693 83.0 198.088104 960.0 199.039398 140.0 199.098495 97.0 228.098099 110.0 240.100403 260.0 241.102798 92.0 258.110413 4300.0 259.112396 430.0 269.160004 110.0 339.288086 2200.0 340.292908 420.0 341.301697 110.0 445.270294 650.0 446.274994 420.0 459.246307 510.0 460.248505 220.0 482.360992 130.0 485.260315 1200.0 486.265198 480.0 487.273804 200.0 492.342896 150.0 496.339996 770.0 497.342102 170.0 501.626312 100.0 503.993408 88.0 504.344208 38000.0 505.348999 11000.0 505.500793 110.0 506.351501 2400.0 507.350403 120.0 510.350586 150.0 518.322021 1700.0 518.637329 92.0 519.001526 84.0 519.054626 95.0 519.120789 84.0 519.244324 82.0 519.326721 720.0 519.550171 85.0 519.601379 88.0 519.991882 81.0 520.072021 81.0 520.191406 87.0 520.247314 96.0 520.278809 97.0 520.340576 370.0 520.385376 140.0 520.440674 83.0 520.486023 84.0 520.625 100.0 520.712891 170.0 520.807678 110.0 521.132874 86.0 521.166992 81.0 521.22052 83.0 521.27417 100.0 521.335693 120.0 521.469788 120.0 521.518921 130.0 521.547119 120.0 521.800781 190.0 521.856873 210.0 521.918518 110.0 521.970093 210.0 522.094421 92.0 522.133423 250.0 522.200684 340.0 522.35437 890000.0 522.529114 120.0 522.65741 270.0 522.725586 120.0 522.785828 390.0 522.833191 300.0 522.93103 320.0 523.036987 270.0 523.086121 290.0 523.159485 430.0 523.202271 400.0 523.237488 400.0 523.357971 260000.0 523.465515 160.0 523.50647 140.0 523.564575 230.0 523.609802 100.0 523.644226 130.0 523.685181 100.0 523.728271 130.0 523.764587 150.0 523.865479 180.0 523.960571 92.0 524.058716 110.0 524.088928 120.0 524.137573 170.0 524.201599 200.0 524.277893 220.0 524.361084 42000.0 524.472778 150.0 524.609619 120.0 524.773926 130.0 524.81958 170.0 524.924927 97.0 524.953796 120.0 525.303711 110.0 525.363586 5200.0 525.492188 94.0 525.696777 82.0 525.75 97.0 525.884094 89.0 526.146912 90.0 526.240723 90.0 526.377991 770.0 526.446594 190.0 526.526184 110.0 526.567078 180.0 526.692078 110.0 526.737122 87.0 526.917725 93.0 526.991516 82.0 527.025818 92.0 527.382385 230.0 528.607727 90.0 536.370972 12000.0 537.371216 3300.0 538.377075 520.0 539.391479 120.0 544.334595 2800.0 545.338379 730.0 546.337708 210.0 547.345703 83.0 548.366211 150.0 593.436218 94.0 596.358826 130.0 607.445923 1200.0 608.444397 390.0 625.360596 92.0 625.454773 12000.0 626.454712 4600.0 627.463379 800.0 628.462219 130.0 632.354004 95.0 646.348572 160.0 674.360779 94.0 687.4021 94.0 687.448975 100.0 705.418823 380.0 984.634827 650.0 985.636719 610.0 986.642578 190.0 989.530884 92.0 1017.695801 240.0 1018.710571 120.0 1025.706909 170.0 1039.673096 350.0 1040.520752 110.0 1040.593262 110.0 1040.667114 390.0 1040.69519 380.0 1041.549316 140.0 1041.664185 200.0 1042.497314 110.0 1042.54126 100.0 1042.585571 160.0 1042.679443 220.0 1042.921265 94.0 1043.043945 140.0 1043.161865 190.0 1043.286865 97.0 1043.412354 110.0 1043.503662 160.0 1043.701904 130000.0 1043.932495 120.0 1044.032104 120.0 1044.137085 120.0 1044.395874 130.0 1044.523926 200.0 1044.7052 76000.0 1045.226074 150.0 1045.305908 140.0 1045.372681 80.0 1045.482788 150.0 1045.543091 140.0 1045.709229 25000.0 1045.894287 81.0 1046.098877 85.0 1046.362305 81.0 1046.479004 100.0 1046.537598 140.0 1046.591431 150.0 1046.716187 5100.0 1047.548706 130.0 1047.719604 700.0 1048.569824 80.0 1048.71936 150.0 1049.857056 84.0 1065.682251 260.0 1066.690918 160.0 END IONS BEGIN IONS PEPMASS=522.355 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/ACCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC INCHI= InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489861 SCANS=269 95.085899 2000.0 96.0923 240.0 97.066101 280.0 97.1017 1200.0 98.1064 410.0 98.985199 2900.0 100.991798 97.0 103.339401 100.0 103.946098 80.0 104.107498 180000.0 104.273903 80.0 104.354797 82.0 105.110901 8900.0 106.111099 350.0 107.085899 1100.0 109.101402 1300.0 110.1082 150.0 111.080498 350.0 111.116699 680.0 112.120201 190.0 113.097504 120.0 115.079803 120.0 116.989197 96.0 121.101997 1500.0 122.105103 140.0 123.116402 670.0 125.0 62000.0 125.095497 200.0 125.132202 260.0 126.004303 1400.0 127.002899 330.0 135.116806 1900.0 136.123093 100.0 136.7379 80.0 136.999207 200.0 137.133606 570.0 138.138504 90.0 139.113205 280.0 143.010895 1900.0 146.981705 110.0 147.116699 150.0 149.134003 1100.0 150.137894 240.0 151.011307 91.0 151.146606 270.0 153.126007 480.0 155.011002 250.0 163.016296 5300.0 163.147598 660.0 164.017105 390.0 164.152206 83.0 164.6138 91.0 165.0233 120.0 165.161499 760.0 166.062897 5700.0 167.065506 530.0 167.143204 190.0 169.1586 170.0 177.164398 420.0 179.1763 130.0 181.026306 4200.0 181.157898 110.0 182.027802 400.0 183.469604 120.0 183.5112 140.0 183.546906 87.0 183.635803 110.0 183.688995 95.0 183.712997 110.0 183.812393 120.0 183.871994 98.0 183.928497 170.0 183.966797 120.0 184.073196 1200000.0 184.175003 110.0 184.249695 160.0 184.272003 150.0 184.325394 1600.0 184.3685 250.0 184.425705 97.0 184.480698 160.0 184.511993 390.0 184.551895 340.0 184.596405 130.0 184.636307 98.0 184.782898 150.0 184.799698 170.0 184.906006 160.0 184.953705 82.0 185.076401 66000.0 185.156296 160.0 185.191299 120.0 185.271194 84.0 185.305099 120.0 185.377502 96.0 185.495499 91.0 186.077896 9500.0 186.144302 86.0 186.238693 110.0 186.281403 85.0 186.327896 110.0 186.367706 110.0 186.418701 90.0 186.463806 110.0 186.486099 110.0 186.507797 130.0 186.533997 100.0 186.569901 200.0 186.653305 130.0 186.938599 81.0 187.078293 390.0 191.1772 130.0 195.174805 120.0 199.0354 3800.0 200.037598 120.0 205.197906 180.0 209.190598 210.0 223.204605 130.0 240.098999 2500.0 242.097305 88.0 247.240295 920.0 248.247604 230.0 258.109985 32000.0 259.113312 2800.0 260.115112 700.0 265.252502 1900.0 266.256104 380.0 309.278015 900.0 310.281311 84.0 314.277496 97.0 321.278107 220.0 322.279388 140.0 339.288788 44000.0 339.365387 86.0 340.292114 8600.0 341.29541 1200.0 445.269989 7900.0 446.273102 1500.0 447.281494 350.0 459.241211 87.0 460.250793 270.0 461.253906 230.0 504.343201 51000.0 504.973389 86.0 505.205505 95.0 505.347687 13000.0 506.350311 2200.0 507.351593 150.0 521.312012 190.0 521.948425 110.0 522.000488 100.0 522.062378 110.0 522.244812 300.0 522.353821 170000.0 522.602478 81.0 522.72168 85.0 522.784912 150.0 522.904785 81.0 523.291077 100.0 523.357788 48000.0 523.492371 100.0 523.59668 88.0 524.359009 7700.0 525.290588 140.0 525.361389 800.0 1838.33606 90.0 1893.010742 82.0 END IONS BEGIN IONS PEPMASS=544.336 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003137223] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/ACCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC INCHI= InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489862 SCANS=315 95.085503 340.0 97.069801 95.0 97.102501 120.0 99.045303 100.0 104.107597 16000.0 105.110497 1600.0 106.112602 110.0 107.084099 110.0 109.101501 510.0 111.077003 170.0 111.116798 370.0 121.100197 140.0 122.104897 120.0 123.116501 170.0 124.998497 170.0 125.093903 100.0 135.116699 490.0 137.132904 130.0 139.113907 97.0 146.981705 14000.0 147.986298 360.0 149.131607 310.0 151.146805 100.0 153.167999 98.0 157.537399 220.0 161.134598 110.0 162.948196 100.0 163.018707 80.0 163.1465 130.0 164.991699 570.0 176.991898 620.0 178.0009 180.0 184.074905 2100.0 185.073502 270.0 188.008499 120.0 188.046997 86.0 190.962906 170.0 206.056702 150.0 216.976501 510.0 221.018906 220.0 225.0793 120.0 234.053101 86.0 240.098602 380.0 246.986893 98.0 247.240402 260.0 254.998795 87.0 258.0289 110.0 265.253815 400.0 273.009399 120.0 281.166412 87.0 296.951813 190.0 299.231812 84.0 308.947693 80.0 339.218414 260.0 339.288788 14000.0 340.290985 3700.0 341.224487 110.0 341.294891 200.0 357.232605 83.0 361.271912 610.0 367.29129 120.0 368.284485 120.0 379.276794 83.0 394.04361 85.0 441.237488 2100.0 442.239594 590.0 443.236603 190.0 445.202209 98.0 445.276611 89.0 446.282806 98.0 457.200104 90.0 467.244507 82.0 475.215393 520.0 476.210693 170.0 477.213501 100.0 485.112915 110.0 485.263306 74000.0 485.612091 83.0 486.266907 19000.0 486.937805 82.0 487.269287 2300.0 488.273102 340.0 493.228302 97.0 501.227997 110.0 502.231812 120.0 504.273102 170.0 504.340607 810.0 505.284912 140.0 505.345795 200.0 506.35791 200.0 512.282227 96.0 522.365295 120.0 541.849121 140.0 542.315491 82.0 544.33667 7300.0 545.338989 2100.0 546.344116 270.0 547.343018 110.0 581.198181 180.0 684.293518 110.0 979.543274 87.0 END IONS BEGIN IONS PEPMASS=579.292 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dibutyl phthalate from NIST14 [IIN-based on: CCMSLIB00003137108] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489863 SCANS=982 123.120003 81.0 149.023697 720.0 150.027695 180.0 151.029694 220.0 152.028397 81.0 171.005493 230.0 189.011902 110.0 195.013306 190.0 204.016205 91.0 205.081406 170.0 223.546707 140.0 232.048492 93.0 241.000595 170.0 245.0784 1800.0 246.084396 190.0 251.073303 160.0 259.016998 81.0 261.088104 88.0 271.085114 120.0 279.056091 120.0 279.1091 180.0 279.610413 210.0 280.158203 110.0 283.465088 81.0 297.062714 190.0 298.068909 110.0 298.350891 81.0 299.066498 87.0 300.845886 94.0 301.140686 420000.0 301.248993 110.0 301.303406 99.0 301.3479 100.0 301.372009 150.0 301.421295 110.0 301.459015 100.0 301.487915 110.0 301.531708 190.0 301.583496 130.0 301.615112 250.0 301.653107 120.0 301.8573 93.0 301.932404 120.0 301.966797 83.0 302.144196 73000.0 302.399109 140.0 302.489594 99.0 302.593811 83.0 303.08429 87.0 303.1474 8000.0 304.148987 640.0 304.234497 140.0 319.152313 3200.0 320.1539 820.0 342.168396 1300.0 343.175812 240.0 353.127899 260.0 370.998993 92.0 409.186096 120.0 414.197693 100.0 427.068909 190.0 437.207611 120.0 437.7052 140.0 457.14679 110.0 483.127594 90.0 483.162598 84.0 539.199219 110.0 END IONS BEGIN IONS PEPMASS=279.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_BAX88_XII_withIIN_fin2.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Spectral Match to Dibutyl phthalate from NIST14 [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489864 SCANS=171 111.044296 1600.0 121.0289 40000.0 122.031898 3600.0 123.033501 320.0 148.690903 85.0 148.922394 100.0 149.0233 800000.0 149.0961 130.0 149.119293 89.0 149.1633 89.0 149.184692 110.0 149.222794 180.0 149.245102 150.0 149.318405 90.0 149.400803 200.0 149.434006 88.0 149.455597 80.0 149.638794 130.0 149.848495 87.0 150.026703 72000.0 151.028503 5700.0 151.102402 130.0 151.173294 150.0 151.275894 87.0 152.032501 320.0 167.033905 18000.0 168.036606 1200.0 169.037704 170.0 188.979095 87.0 190.050507 810.0 203.503403 100.0 205.086105 120.0 212.980392 84.0 217.053894 120.0 219.055893 88.0 271.087799 90.0 282.041595 85.0 END IONS BEGIN IONS PEPMASS=355.257 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M-3H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489865 SCANS=19 95.076897 160.0 101.055901 130.0 105.068298 330.0 109.101898 110.0 119.078697 260.0 337.247498 180.0 355.258514 1700.0 356.256592 480.0 END IONS BEGIN IONS PEPMASS=834.601 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489866 SCANS=52 105.069199 160.0 107.075897 120.0 133.099792 150.0 147.115005 120.0 273.181885 220.0 313.206787 100.0 319.235199 1400.0 320.243286 420.0 337.247009 3400.0 338.251587 2000.0 339.260101 180.0 354.850494 150.0 354.954987 340.0 355.088501 290.0 355.257385 72000.0 355.5354 100.0 355.663086 160.0 355.808685 310.0 355.908295 220.0 356.00061 120.0 356.050995 160.0 356.083313 140.0 356.260498 46000.0 357.122101 140.0 357.262787 6600.0 358.268585 480.0 371.241699 110.0 372.267914 150.0 372.9729 110.0 373.023285 140.0 373.129791 170.0 373.266815 44000.0 373.756714 130.0 373.913605 130.0 373.980011 100.0 374.022888 130.0 374.270905 28000.0 374.553314 110.0 374.634888 150.0 374.894714 110.0 375.277008 3800.0 376.271606 270.0 391.275696 3300.0 392.285614 1700.0 393.283203 180.0 409.277496 330.0 410.2966 110.0 424.304688 150.0 425.306 180.0 426.002289 190.0 426.149292 110.0 426.314514 43000.0 426.787903 130.0 426.971893 150.0 427.134308 190.0 427.318115 28000.0 427.463409 130.0 428.076508 100.0 428.158813 110.0 428.318695 5300.0 429.2565 8500.0 430.260193 1100.0 431.270111 5200.0 432.275085 120.0 447.220612 110.0 465.25061 400.0 631.905029 160.0 632.4104 540.0 632.909424 480.0 633.432983 120.0 665.191895 100.0 781.57489 210.0 782.555786 390.0 799.556396 1300.0 800.567322 2600.0 801.573486 770.0 817.129883 100.0 817.572998 22000.0 817.822571 500.0 818.04303 110.0 818.212585 170.0 818.575684 47000.0 818.895081 260.0 819.094788 100.0 819.578918 18000.0 820.577881 3600.0 820.88739 140.0 821.564026 220.0 834.596191 3500.0 835.598694 8100.0 836.601929 3400.0 837.006226 140.0 837.552124 2000.0 838.540771 250.0 839.548706 2500.0 855.524597 670.0 856.491089 110.0 END IONS BEGIN IONS PEPMASS=391.278 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489867 SCANS=167 91.048401 3600.0 93.064796 1600.0 95.080002 3600.0 105.066902 19000.0 107.083 10000.0 109.097801 3000.0 117.067497 2100.0 119.082603 12000.0 121.098602 3200.0 131.082794 4200.0 133.100204 6400.0 143.083893 1800.0 145.099304 4000.0 147.114594 1900.0 149.0224 4400.0 309.248413 1500.0 319.236694 1900.0 337.248993 8800.0 338.250488 1500.0 353.244904 8900.0 354.247711 4100.0 355.257599 150000.0 356.261414 39000.0 357.267914 5000.0 371.254395 18000.0 372.254089 8100.0 373.268311 19000.0 374.271912 3500.0 END IONS BEGIN IONS PEPMASS=373.267 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based on: CCMSLIB00005435982] [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489868 SCANS=16 105.066498 140.0 107.074699 110.0 133.097794 110.0 355.255493 2600.0 356.26059 570.0 357.265503 100.0 373.264008 250.0 374.278198 110.0 END IONS BEGIN IONS PEPMASS=817.573 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=Cholic acid [IIN-based: Match] [2M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489869 SCANS=66 320.227509 140.0 337.247498 200.0 338.257385 110.0 339.254211 290.0 355.254913 9700.0 356.257507 6000.0 357.264587 930.0 358.276794 120.0 373.264801 4700.0 374.26889 3100.0 375.269196 490.0 391.272888 550.0 392.278107 300.0 781.539978 140.0 782.551392 150.0 799.543091 370.0 800.569092 730.0 801.5755 330.0 817.56781 2700.0 818.577881 4900.0 818.821472 110.0 819.577515 1800.0 820.583801 250.0 END IONS BEGIN IONS PEPMASS=415.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate [IIN-based on: CCMSLIB00000853386] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1C(O)C2(OC(C)=O)C(C3\\C=C(CO)/CC4C(\\C=C(C)/C4=O)C13O)C2(C)C INCHI=InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489870 SCANS=666 107.082703 260.0 119.080399 1600.0 413.264587 120.0 414.262909 150.0 END IONS BEGIN IONS PEPMASS=432.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate [IIN-based: Match] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1C(O)C2(OC(C)=O)C(C3\\C=C(CO)/CC4C(\\C=C(C)/C4=O)C13O)C2(C)C INCHI=InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489871 SCANS=835 91.047897 5000.0 99.038902 290.0 103.050102 610.0 104.0541 660.0 105.0653 4900.0 107.082397 38000.0 108.087997 2700.0 111.041298 1900.0 117.0644 1400.0 119.081596 98000.0 120.084801 8700.0 129.050293 2400.0 133.063995 830.0 135.077194 17000.0 136.079498 1300.0 147.061295 400.0 281.131989 10000.0 282.133698 770.0 295.109589 520.0 415.204987 22000.0 416.210388 4700.0 417.206696 430.0 END IONS BEGIN IONS PEPMASS=437.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate [IIN-based on: CCMSLIB00000853386] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1C(O)C2(OC(C)=O)C(C3\\C=C(CO)/CC4C(\\C=C(C)/C4=O)C13O)C2(C)C INCHI=InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489872 SCANS=802 437.188599 7700.0 438.185699 1800.0 439.194489 410.0 END IONS BEGIN IONS PEPMASS=453.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate [IIN-based on: CCMSLIB00000853386] [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC1C(O)C2(OC(C)=O)C(C3\\C=C(CO)/CC4C(\\C=C(C)/C4=O)C13O)C2(C)C INCHI=InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489873 SCANS=810 355.256714 380.0 401.273193 150.0 453.158386 660.0 454.156891 180.0 455.338989 120.0 END IONS BEGIN IONS PEPMASS=415.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based: Match] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489874 SCANS=2427 91.051903 200.0 105.065498 150.0 107.090797 380.0 119.086403 5800.0 120.086998 380.0 135.084198 270.0 END IONS BEGIN IONS PEPMASS=846.445 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [2M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489875 SCANS=1508 107.088799 660.0 108.090401 190.0 111.044296 250.0 119.087303 8600.0 120.093201 1400.0 121.092201 160.0 129.0578 370.0 133.065903 130.0 135.084106 2700.0 136.088196 270.0 147.064194 200.0 281.151093 270.0 282.140991 360.0 295.122192 120.0 397.209991 100.0 415.214996 10000.0 415.864288 110.0 416.217804 8200.0 417.220795 1500.0 418.230499 190.0 432.241791 1700.0 433.241608 1500.0 434.210205 340.0 434.704407 260.0 435.22171 110.0 435.704895 110.0 437.195892 1200.0 END IONS BEGIN IONS PEPMASS=432.24 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [M+NH4]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489876 SCANS=2429 91.049797 2800.0 92.054199 210.0 103.049599 270.0 104.061401 310.0 105.068604 2500.0 106.068802 120.0 107.085297 12000.0 108.086998 1200.0 111.041702 920.0 117.069 400.0 119.0839 29000.0 120.087997 2300.0 129.053696 460.0 133.070099 320.0 135.0811 5400.0 136.082199 320.0 147.071106 170.0 281.138 2300.0 282.136414 110.0 387.256714 170.0 415.2117 3000.0 416.210785 640.0 417.210114 110.0 END IONS BEGIN IONS PEPMASS=437.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489877 SCANS=1515 125.095596 210.0 139.117706 120.0 437.191803 1800.0 438.200104 260.0 END IONS BEGIN IONS PEPMASS=867.375 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [2M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489878 SCANS=3088 453.174103 990.0 454.173706 1100.0 455.177002 890.0 END IONS BEGIN IONS PEPMASS=851.4 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=IIN_Rocas-Atoll.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-IIMN-PROPOGATED NAME=NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] [2M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Robin Schmid SMILES=CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C INCHI=InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00005489879 SCANS=1571 437.19281 3200.0 438.197601 2700.0 439.19989 540.0 END IONS