BEGIN IONS PEPMASS=132.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=creatine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(CC(O)=O)C(N)=N INCHI="InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)" INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581625 SCANS=1 69.044403 120.0 72.055099 279.0 87.056297 262.0 87.079201 120.0 90.054901 2054.0 114.066498 140.0 132.076996 874.0 END IONS BEGIN IONS PEPMASS=162.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(R)-carnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[N+](C)(C)C[C@H](O)CC([O-])=O INCHI="InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581626 SCANS=2 57.033501 1304.0 58.065201 1909.0 59.072899 1091.0 60.080898 4071.0 85.028603 3160.0 102.0914 2553.0 103.0392 2962.0 162.112701 2919.0 END IONS BEGIN IONS PEPMASS=123.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=nicotinamide [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=NC(=O)c1cccnc1 INCHI="InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581627 SCANS=3 51.023102 333.0 52.018101 219.0 53.038502 1226.0 78.033897 1860.0 80.0495 3946.0 123.055496 1402.0 END IONS BEGIN IONS PEPMASS=220.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(R)-pantothenic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O INCHI="InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1" INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581628 SCANS=4 55.018902 199.0 55.054901 239.0 56.013401 286.0 57.070202 764.0 59.049 374.0 65.038597 365.0 67.054604 1197.0 69.070198 631.0 70.028603 1131.0 72.044197 2050.0 72.052101 179.0 73.028297 407.0 74.023102 239.0 79.054298 199.0 83.049698 159.0 85.064796 807.0 87.0812 159.0 90.055 2995.0 90.066597 194.0 95.048599 626.0 96.080704 359.0 98.023804 1257.0 100.038696 239.0 103.075104 414.0 113.059196 279.0 116.034897 661.0 124.076202 1861.0 142.085907 617.0 156.101593 202.0 174.113602 279.0 184.096603 1077.0 202.1073 1121.0 220.118393 578.0 END IONS BEGIN IONS PEPMASS=377.146 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=riboflavin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI="InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1" INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581629 SCANS=5 57.0336 28.0 69.033203 32.0 172.0867 136.0 198.066696 88.0 200.081604 28.0 243.087906 457.0 359.136505 32.0 377.14679 315.0 END IONS BEGIN IONS PEPMASS=146.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=spermidine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=NCCCCNCCCN INCHI="InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" INCHIAUX=ATHGHQPFGPMSJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581630 SCANS=6 55.054401 1363.0 58.065102 4123.0 72.080704 27028.0 75.0914 492.0 84.080803 10900.0 112.111702 3475.0 129.138794 661.0 END IONS BEGIN IONS PEPMASS=243.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=thymidine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O INCHI="InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1" INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581631 SCANS=7 69.0326 120.0 73.028198 159.0 99.044998 159.0 110.022903 536.0 117.056 120.0 127.050301 2555.0 END IONS BEGIN IONS PEPMASS=285.083 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=xanthosine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O INCHI="InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1" INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581632 SCANS=8 55.017799 326.0 57.033401 533.0 61.028301 199.0 69.033203 324.0 71.012802 320.0 73.028999 305.0 85.028503 306.0 87.044403 159.0 97.028503 140.0 110.034897 561.0 115.039497 179.0 133.049896 299.0 136.014206 3463.0 153.040695 5241.0 END IONS BEGIN IONS PEPMASS=148.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-glutamic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](CCC(O)=O)C(O)=O INCHI="InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1" INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581633 SCANS=9 56.0494 788.0 56.056801 111.0 84.044296 1828.0 END IONS BEGIN IONS PEPMASS=133.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-asparagine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](CC(N)=O)C(O)=O INCHI="InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581634 SCANS=10 70.028801 104.0 74.023598 864.0 87.055099 64.0 END IONS BEGIN IONS PEPMASS=243.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pentadecanoic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCCCCCCCCC(O)=O INCHI="InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" INCHIAUX=WQEPLUUGTLDZJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581635 SCANS=11 55.054401 987.0 55.062 129.0 57.0354 127.0 57.07 2254.0 59.048801 159.0 67.054497 282.0 69.07 1278.0 71.049797 125.0 71.085297 503.0 73.064301 159.0 75.043602 199.0 79.052902 120.0 81.07 243.0 83.0494 121.0 83.085197 444.0 85.101402 446.0 89.059601 503.0 93.070297 159.0 95.0867 159.0 97.066002 159.0 97.102501 199.0 103.074699 417.0 117.090202 120.0 135.117294 120.0 139.112305 120.0 149.133499 120.0 243.231201 120.0 END IONS BEGIN IONS PEPMASS=329.247 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="all-cis-docosa-4,7,10,13,16,19-hexaenoic acid" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O INCHI="InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-" INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581636 SCANS=12 55.054001 326.0 65.039001 120.0 67.054398 895.0 69.070198 179.0 71.048897 120.0 77.038597 279.0 79.054199 847.0 81.070099 750.0 83.049896 100.0 83.085701 159.0 91.054398 1143.0 93.069702 1084.0 95.0858 737.0 98.984299 789.0 105.070099 855.0 107.085602 676.0 109.101501 322.0 115.055 100.0 117.069901 634.0 119.085899 990.0 121.064903 121.0 121.101997 672.0 123.117302 179.0 128.061798 199.0 129.069595 362.0 130.076401 100.0 131.074799 104.0 131.085999 1334.0 133.065704 103.0 133.101395 1004.0 135.081299 179.0 135.117294 442.0 141.070206 399.0 142.078094 100.0 143.085907 529.0 145.1017 934.0 147.080399 121.0 147.117096 745.0 149.096695 259.0 149.132797 359.0 153.091095 100.0 155.086197 199.0 157.101501 440.0 159.117401 712.0 161.097198 100.0 161.132706 553.0 163.148499 259.0 165.090897 120.0 167.085602 140.0 169.101807 299.0 171.116806 399.0 173.099106 100.0 173.132599 720.0 174.992203 100.0 175.112396 179.0 175.120407 101.0 175.1483 403.0 177.164703 120.0 181.1008 299.0 181.122803 100.0 183.116806 299.0 185.132904 341.0 187.112396 219.0 187.1492 465.0 189.127701 159.0 189.1633 219.0 191.105499 120.0 193.122696 140.0 195.117798 120.0 197.133606 159.0 199.148193 199.0 201.127594 140.0 201.1651 498.0 205.123001 179.0 207.137695 239.0 209.132507 179.0 211.1492 120.0 213.128006 120.0 213.163803 239.0 215.141998 100.0 215.179703 319.0 219.138702 159.0 221.153595 120.0 223.147797 140.0 227.143295 140.0 227.180695 140.0 229.158203 159.0 229.194794 120.0 231.138794 120.0 233.153397 140.0 235.169998 100.0 241.159103 120.0 241.195908 120.0 245.154694 140.0 247.169907 239.0 259.170105 159.0 265.195312 159.0 267.2117 140.0 269.190399 100.0 269.226807 279.0 273.185608 100.0 283.206085 159.0 287.200806 140.0 293.226196 241.0 311.237701 323.0 329.248413 1660.0 END IONS BEGIN IONS PEPMASS=303.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="all-cis-5,8,11,14,17-icosapentaenoic acid" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O INCHI="InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-" INCHIAUX=JAZBEHYOTPTENJ-JLNKQSITSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581637 SCANS=13 55.053699 755.0 65.0382 206.0 67.054298 3407.0 69.07 412.0 77.038399 1107.0 79.054199 1788.0 81.069702 2253.0 83.085098 246.0 85.063698 199.0 91.053902 2562.0 93.070198 2120.0 95.085403 1472.0 95.095398 176.0 105.07 2176.0 107.085999 1052.0 109.101501 772.0 115.054604 239.0 117.0709 833.0 119.085503 2370.0 121.101196 1707.0 121.113998 175.0 123.080399 204.0 123.117401 452.0 128.062302 325.0 129.070404 577.0 131.0858 1537.0 133.101501 2683.0 133.115097 215.0 135.080597 319.0 135.116699 1458.0 141.069305 736.0 143.085007 809.0 145.101395 1332.0 147.080093 323.0 147.116806 1840.0 149.095795 563.0 149.132599 772.0 155.086502 450.0 157.101196 623.0 159.116806 1147.0 161.096298 501.0 161.132507 2108.0 163.111801 319.0 163.147995 478.0 167.106705 279.0 169.102402 321.0 171.117294 606.0 173.132507 1002.0 175.110596 288.0 175.148605 1068.0 179.106598 279.0 181.122604 199.0 183.117599 740.0 185.132904 402.0 187.111404 359.0 187.148499 321.0 189.126602 202.0 189.164093 837.0 193.123199 611.0 195.138397 363.0 197.132095 491.0 199.148804 202.0 201.127701 327.0 201.163803 521.0 203.143494 199.0 203.178604 239.0 205.121399 239.0 207.138 359.0 209.152496 199.0 211.148697 239.0 213.163895 199.0 215.142502 362.0 219.139694 524.0 221.153397 721.0 225.164398 279.0 233.153595 527.0 239.177795 239.0 241.196396 199.0 243.2108 321.0 247.170105 279.0 257.189697 402.0 261.184998 494.0 267.21051 789.0 285.221893 689.0 303.232208 3226.0 END IONS BEGIN IONS PEPMASS=279.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=gamma-linolenic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O INCHI="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" INCHIAUX=VZCCETWTMQHEPK-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581638 SCANS=14 55.017502 80.0 55.054001 438.0 57.0704 120.0 65.039299 80.0 67.054001 1461.0 67.0653 88.0 69.069397 239.0 71.049301 80.0 77.038696 121.0 79.054497 900.0 79.065399 91.0 81.070198 1566.0 83.049202 120.0 83.084999 120.0 85.067802 163.0 91.0541 408.0 93.069702 1233.0 95.084999 1229.0 95.0933 226.0 95.100502 83.0 97.102997 80.0 105.068901 120.0 107.085403 660.0 109.101402 581.0 117.069199 80.0 119.086098 159.0 121.028801 80.0 121.101501 368.0 121.108803 81.0 123.082397 80.0 123.116699 199.0 131.085999 403.0 133.101303 80.0 135.082001 159.0 135.091599 82.0 135.116394 289.0 135.135696 80.0 137.133102 199.0 145.101196 199.0 147.117096 159.0 149.022995 368.0 149.095703 161.0 149.132202 159.0 151.148697 80.0 159.117203 159.0 161.133102 120.0 163.110504 239.0 163.148499 159.0 167.106796 80.0 173.130905 120.0 173.137802 80.0 177.126694 199.0 177.165894 80.0 181.123901 120.0 187.150299 80.0 191.139297 120.0 195.138702 80.0 201.047104 80.0 209.153305 120.0 219.211502 120.0 243.210403 120.0 261.222809 120.0 279.097809 80.0 279.23111 199.0 303.236511 80.0 END IONS BEGIN IONS PEPMASS=283.263 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=oleic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCC\C=C/CCCCCCCC(O)=O INCHI="InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" INCHIAUX=ZQPPMHVWECSIRJ-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581639 SCANS=15 53.039101 42.0 55.054001 543.0 55.063599 42.0 57.037899 42.0 57.0634 82.0 57.070301 615.0 57.0816 44.0 67.0541 405.0 67.063599 87.0 69.064697 46.0 69.07 780.0 69.077301 177.0 71.085602 340.0 73.063499 86.0 77.037804 40.0 79.056099 162.0 81.069801 405.0 83.050102 123.0 83.085297 328.0 85.0672 40.0 85.100998 159.0 91.052696 80.0 93.07 199.0 93.080299 40.0 95.0849 405.0 95.094002 40.0 97.055901 40.0 97.064903 199.0 97.072502 80.0 97.0886 40.0 97.100899 241.0 105.068398 40.0 107.085503 518.0 109.101196 159.0 111.080902 120.0 111.116798 159.0 113.094704 40.0 115.074799 80.0 121.101601 405.0 121.111504 120.0 123.117401 81.0 125.095497 80.0 127.111603 40.0 135.117905 199.0 135.133194 40.0 139.110199 80.0 149.133194 199.0 149.143005 40.0 153.128693 40.0 163.147598 199.0 165.169205 40.0 167.143997 40.0 177.163803 40.0 181.159698 40.0 191.179199 80.0 195.1828 40.0 205.195404 80.0 223.205093 40.0 247.241302 199.0 265.254395 120.0 END IONS BEGIN IONS PEPMASS=281.247 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=linoleic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCC\C=C/C\C=C/CCCCCCCC(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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581640 SCANS=16 55.016602 43.0 55.054298 801.0 55.0611 83.0 57.069599 121.0 67.054199 366.0 67.059402 85.0 69.069901 676.0 69.0784 83.0 71.086098 80.0 79.053596 120.0 79.057602 41.0 81.069901 456.0 83.049202 42.0 83.085701 321.0 85.065102 80.0 85.1017 80.0 91.054398 159.0 93.069901 202.0 95.085503 333.0 97.063904 161.0 97.101997 287.0 97.114197 42.0 105.068802 279.0 107.085403 120.0 109.102501 165.0 111.117203 159.0 119.085403 120.0 119.099098 80.0 121.101898 199.0 121.114502 80.0 123.116798 80.0 133.1017 239.0 135.117004 199.0 137.132202 80.0 147.116104 279.0 149.132904 120.0 151.112 80.0 161.131104 199.0 163.148605 120.0 165.127502 120.0 167.142899 80.0 175.149902 159.0 179.142899 80.0 179.178101 80.0 193.158798 80.0 221.225403 80.0 245.227798 159.0 263.236603 120.0 END IONS BEGIN IONS PEPMASS=175.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-arginine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](CCCNC(N)=N)C(O)=O INCHI="InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581641 SCANS=17 60.055599 2448.0 70.065002 16595.0 116.070801 1223.0 130.097504 833.0 END IONS BEGIN IONS PEPMASS=147.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-glutamine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](CCC(N)=O)C(O)=O INCHI="InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581642 SCANS=18 55.0541 530.0 56.0494 1022.0 84.044296 3602.0 130.049805 409.0 END IONS BEGIN IONS PEPMASS=134.045 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-aspartic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](CC(O)=O)C(O)=O INCHI="InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1" INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581643 SCANS=19 70.029099 146.0 70.034401 27.0 74.023697 441.0 84.044296 27.0 88.038803 186.0 END IONS BEGIN IONS PEPMASS=150.058 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-methionine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CSCC[C@H](N)C(O)=O INCHI="InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581644 SCANS=20 56.0495 1789.0 61.0107 2148.0 74.023598 133.0 87.026497 226.0 104.052597 159.0 133.032196 159.0 END IONS BEGIN IONS PEPMASS=156.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-histidine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](Cc1c[nH]cn1)C(O)=O INCHI="InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1" INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581645 SCANS=21 54.033798 602.0 56.0495 2063.0 66.033997 648.0 68.0494 576.0 81.044502 1359.0 82.052399 1978.0 83.060303 4637.0 93.044701 3229.0 95.060402 701.0 110.071198 5317.0 END IONS BEGIN IONS PEPMASS=229.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tetradecanoic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCCCCCCCC(O)=O INCHI="InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" INCHIAUX=TUNFSRHWOTWDNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581646 SCANS=22 55.0546 120.0 57.069901 319.0 59.051899 40.0 65.039001 40.0 69.069901 239.0 71.0494 80.0 71.085899 120.0 73.0653 80.0 79.054802 40.0 81.071899 40.0 83.085503 80.0 85.100601 80.0 89.059303 159.0 95.084702 120.0 97.100998 40.0 103.076797 80.0 121.101501 40.0 121.115501 40.0 175.013794 40.0 229.214294 40.0 END IONS BEGIN IONS PEPMASS=244.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cytidine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI="InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581647 SCANS=23 95.024101 1552.0 112.050499 16985.0 END IONS BEGIN IONS PEPMASS=132.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-norleucine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCC[C@H](N)C(O)=O INCHI="InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1" INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581648 SCANS=24 69.069901 215.0 86.096497 666.0 END IONS BEGIN IONS PEPMASS=299.122 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=7-methylguanosine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 INCHI="InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1" INCHIAUX=OGHAROSJZRTIOK-KQYNXXCUSA-O PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581649 SCANS=25 124.050499 1799.0 149.046005 5970.0 166.072495 24896.0 END IONS BEGIN IONS PEPMASS=245.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=biotin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 INCHI="InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581650 SCANS=26 79.0541 770.0 97.010902 1367.0 97.039497 1505.0 105.070099 1090.0 123.026398 2427.0 125.041 779.0 139.058105 1723.0 166.068604 3203.0 167.052795 1611.0 184.079605 1372.0 199.090103 2219.0 209.075104 1869.0 227.0849 12608.0 245.095505 745.0 END IONS BEGIN IONS PEPMASS=786.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=FAD [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C INCHI="InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1" INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581651 SCANS=27 136.062195 339.0 136.079407 40.0 346.899597 40.0 348.071411 534.0 348.106689 41.0 396.093292 41.0 428.046112 40.0 439.072388 40.0 439.101288 281.0 439.12851 60.0 786.130371 40.0 786.163818 120.0 786.184875 100.0 786.206116 40.0 END IONS BEGIN IONS PEPMASS=180.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=N-benzoylglycine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=OC(=O)CNC(=O)c1ccccc1 INCHI="InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)" INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581652 SCANS=28 50.015202 983.0 51.0229 1687.0 77.038498 12123.0 105.0336 8332.0 END IONS BEGIN IONS PEPMASS=205.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-tryptophan [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 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=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581653 SCANS=29 91.0541 2701.0 115.054199 3739.0 117.057503 2788.0 117.069099 779.0 118.065002 13929.0 127.054298 1040.0 130.065201 2837.0 132.080795 3863.0 142.065002 2941.0 143.072998 4385.0 144.080704 4906.0 146.059998 12445.0 159.091599 1706.0 170.060196 1945.0 188.070602 4049.0 END IONS BEGIN IONS PEPMASS=132.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-leucine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)C[C@@H](C(=O)O)N INCHI="InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1" INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581654 SCANS=30 55.0536 13.0 55.9342 10.0 67.934601 10.0 69.069298 7.0 72.9366 13.0 73.064697 7.0 73.937202 7.0 86.096497 110.0 90.903198 13.0 END IONS BEGIN IONS PEPMASS=106.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-serine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=N[C@@H](CO)C(O)=O INCHI="InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581655 SCANS=31 60.0443 1482.0 END IONS BEGIN IONS PEPMASS=118.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-valine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)[C@H](N)C(O)=O INCHI="InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1" INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581656 SCANS=32 53.038601 451.0 55.054298 6839.0 56.0495 1223.0 57.057301 2782.0 72.080704 4226.0 END IONS BEGIN IONS PEPMASS=120.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-threonine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[C@@H](O)[C@H](N)C(O)=O INCHI="InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581657 SCANS=33 56.0495 2793.0 57.033401 536.0 74.060097 864.0 END IONS BEGIN IONS PEPMASS=147.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=L-lysine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=NCCCC[C@H](N)C(O)=O INCHI="InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581658 SCANS=34 55.054298 937.0 56.0494 2129.0 67.054298 565.0 84.080704 5695.0 END IONS BEGIN IONS PEPMASS=184.019 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=acephate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(=O)NP(=O)(OC)SC INCHI="InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)" INCHIAUX=YASYVMFAVPKPKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581659 SCANS=35 55.053799 40.0 55.935398 40.0 64.978699 40.0 78.994301 60.0 94.005203 120.0 94.9897 308.0 101.060204 80.0 110.966904 80.0 111.044502 100.0 124.9823 401.0 142.992996 386.0 END IONS BEGIN IONS PEPMASS=300.03 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=azaconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(cc1Cl)Cl)C2(OCCO2)Cn3cncn3 INCHI="InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2" INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581660 SCANS=36 158.976196 40266.0 230.997192 8090.0 300.03009 4831.0 END IONS BEGIN IONS PEPMASS=346.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=azinphos-ethyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)SCn1c(=O)c2ccccc2nn1 INCHI="InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3" INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581661 SCANS=37 51.0229 364.0 77.038399 2921.0 96.950798 1785.0 102.0336 688.0 104.049301 2371.0 105.033302 1728.0 124.982498 536.0 132.044693 5907.0 137.005402 3123.0 142.938705 1391.0 232.948807 877.0 END IONS BEGIN IONS PEPMASS=306.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(E)-buprofezin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)N1/C(=N\C(C)(C)C)/SCN(C1=O)C2=CC=CC=C2 INCHI="InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+" INCHIAUX=PRLVTUNWOQKEAI-SAPNQHFASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581662 SCANS=38 57.069901 27604.0 59.990398 2748.0 86.060097 4806.0 106.065201 16935.0 116.052902 4787.0 145.043304 3594.0 201.105804 4816.0 208.054092 2371.0 END IONS BEGIN IONS PEPMASS=219.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cymiazol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccc(c(c1)C)/N=c\2/n(ccs2)C INCHI="InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3/b13-12-" INCHIAUX=YUAUPYJCVKNAEC-SEYXRHQNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581663 SCANS=39 77.038597 1344.0 100.021698 2530.0 105.07 3135.0 120.080902 3309.0 130.065399 3732.0 131.073105 2813.0 143.073196 3160.0 144.080994 9182.0 156.068497 2242.0 171.091904 8645.0 177.060898 1522.0 187.045502 1331.0 188.052994 1899.0 189.048492 2171.0 203.063995 3298.0 204.071793 3685.0 219.094803 24217.0 END IONS BEGIN IONS PEPMASS=292.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cyproconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C1CC1)C(Cn2cncn2)(c3ccc(cc3)Cl)O INCHI="InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3" INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581664 SCANS=40 70.039902 27898.0 125.015503 14184.0 292.121796 1953.0 END IONS BEGIN IONS PEPMASS=395.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=diflufenican [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(cc(c1)Oc2c(cccn2)C(=O)Nc3ccc(cc3F)F)C(F)(F)F INCHI="InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)" INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581665 SCANS=41 238.048004 2289.0 246.036606 4278.0 266.042389 37660.0 395.081604 5663.0 END IONS BEGIN IONS PEPMASS=256.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=dimethachlor [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc(c1N(CCOC)C(=O)CCl)C INCHI="InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3" INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581666 SCANS=42 105.069901 1545.0 132.080597 2495.0 133.088806 1289.0 148.112198 16075.0 224.083405 13053.0 END IONS BEGIN IONS PEPMASS=327.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=dimoxystrobin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccc(c(c1)OCc2ccccc2/C(=N\OC)/C(=O)NC)C INCHI="InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+" INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581667 SCANS=43 58.028702 14840.0 116.0494 34346.0 205.097107 6833.0 223.099304 2337.0 238.122604 1833.0 END IONS BEGIN IONS PEPMASS=275.036 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=disulfoton [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)SCCSCC INCHI="InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" INCHIAUX=DOFZAZXDOSGAJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581668 SCANS=44 65.038498 80.0 93.032997 199.0 95.038696 40.0 111.006401 80.0 121.029099 654.0 121.0429 122.0 122.029701 80.0 123.033897 120.0 137.0056 40.0 138.008408 40.0 139.001297 239.0 139.013596 40.0 156.967896 80.0 166.989197 40.0 171.024796 40.0 188.000504 40.0 188.994598 40.0 200.958298 239.0 231.991501 41.0 232.945206 41.0 232.983902 413.0 END IONS BEGIN IONS PEPMASS=304.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenamiphos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=O)(NC(C)C)Oc1ccc(c(c1)C)SC INCHI="InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)" INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581669 SCANS=45 153.036896 2060.0 201.984695 15430.0 217.008102 38412.0 234.034897 6972.0 276.081909 3141.0 END IONS BEGIN IONS PEPMASS=364.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flufenacet [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)N(c1ccc(cc1)F)C(=O)COc2nnc(s2)C(F)(F)F INCHI="InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3" INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581670 SCANS=46 109.0448 2669.0 124.055901 13056.0 152.050507 27406.0 152.085297 1576.0 194.097305 3757.0 END IONS BEGIN IONS PEPMASS=382.973 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fluopicolide [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl INCHI="InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)" INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581671 SCANS=47 144.960907 1942.0 172.955902 30288.0 364.962799 1544.0 382.973297 1742.0 END IONS BEGIN IONS PEPMASS=284.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fosthiazate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(C)SP(=O)(N1CCSC1=O)OCC INCHI="InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3" INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581672 SCANS=48 104.016296 19766.0 137.960098 1614.0 165.971802 1108.0 181.950195 1230.0 199.959702 2489.0 227.991699 2173.0 END IONS BEGIN IONS PEPMASS=318.013 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=azinphos-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COP(=S)(OC)SCn1c(=O)c2ccccc2nn1 INCHI="InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3" INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581673 SCANS=49 51.0228 199.0 77.038597 2304.0 77.045898 187.0 78.994202 205.0 102.033997 247.0 104.049301 954.0 105.033302 817.0 124.982002 1766.0 132.044693 2011.0 167.0168 319.0 END IONS BEGIN IONS PEPMASS=332.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=isofenphos-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)NP(=S)(OC)Oc1ccccc1C(=O)OC(C)C INCHI="InChI=1S/C14H22NO4PS/c1-10(2)15-20(21,17-5)19-13-9-7-6-8-12(13)14(16)18-11(3)4/h6-11H,1-5H3,(H,15,21)" INCHIAUX=IXTOWLKEARFCCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581674 SCANS=50 121.028397 5259.0 137.005905 2094.0 198.961594 1506.0 230.987595 13196.0 END IONS BEGIN IONS PEPMASS=291.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=isoprothiolane [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C INCHI="InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3" INCHIAUX=UFHLMYOGRXOCSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581675 SCANS=51 84.974297 2657.0 144.977798 13748.0 172.9729 4949.0 188.967194 43068.0 231.014603 6020.0 END IONS BEGIN IONS PEPMASS=235.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=lenacil [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1CCC(CC1)n2c(=O)c3c([nH]c2=O)CCC3 INCHI="InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)" INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581676 SCANS=52 151.050797 1232.0 233.129105 1560.0 END IONS BEGIN IONS PEPMASS=376.038 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=prochloraz [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 INCHI="InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3" INCHIAUX=TVLSRXXIMLFWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581677 SCANS=53 56.049301 452.0 70.028603 3701.0 70.065102 1546.0 85.088203 767.0 174.971497 384.0 194.916595 958.0 196.932404 359.0 201.981705 725.0 222.948303 1067.0 237.959198 299.0 244.029495 660.0 245.036697 284.0 265.954102 3126.0 280.00531 878.0 308.000885 5324.0 END IONS BEGIN IONS PEPMASS=373.041 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=proquinazid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCn1c(=O)c2cc(ccc2nc1OCCC)I INCHI="InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3" INCHIAUX=FLVBXVXXXMLMOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581678 SCANS=54 162.042603 3939.0 215.930801 3949.0 270.936493 2834.0 271.920502 23179.0 288.946899 50117.0 330.993713 17985.0 END IONS BEGIN IONS PEPMASS=216.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Cycloate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCN(C1CCCCC1)C(=O)SCC INCHI="InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3" INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581679 SCANS=55 55.054199 5341.0 63.026299 2731.0 72.044502 1769.0 83.085403 4384.0 134.063095 1617.0 154.122894 926.0 216.141602 1011.0 END IONS BEGIN IONS PEPMASS=411.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=spiridiclofen [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3cc(cc(c3)Cl)Cl INCHI="InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(13-10-14(22)12-15(23)11-13)18(24)27-21(17)8-6-5-7-9-21/h10-12H,4-9H2,1-3H3" INCHIAUX=OYNVHVAEOLJJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581680 SCANS=56 71.085602 5339.0 184.956604 326.0 212.949997 913.0 230.960907 836.0 239.002899 279.0 267.033691 282.0 295.029388 1429.0 313.040009 3304.0 END IONS BEGIN IONS PEPMASS=298.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=spiroxamine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C INCHI="InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3" INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581681 SCANS=57 72.080597 2796.0 100.111801 12585.0 144.138107 42698.0 298.273712 5859.0 END IONS BEGIN IONS PEPMASS=330.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tralkoxydim [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC/C(=N\OCC)/C1=C(CC(CC1=O)c2c(cc(cc2C)C)C)O INCHI="InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+" INCHIAUX=DQFPEYARZIQXRM-LTGZKZEYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581682 SCANS=58 67.017899 828.0 68.049599 663.0 72.044403 3293.0 82.065102 914.0 96.044296 5536.0 98.060204 3284.0 110.059998 1149.0 122.060097 2511.0 133.101196 1604.0 136.076096 1358.0 138.055206 13112.0 140.070999 1686.0 145.101303 785.0 152.070602 1921.0 164.070801 1710.0 166.085907 885.0 173.095795 766.0 267.162415 1462.0 284.164703 4589.0 END IONS BEGIN IONS PEPMASS=289.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=myclobutanil [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCC(Cn1cncn1)(C#N)c2ccc(cc2)Cl INCHI="InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3" INCHIAUX=HZJKXKUJVSEEFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581683 SCANS=59 70.039902 28788.0 125.015297 12313.0 151.030899 2602.0 289.121399 2227.0 END IONS BEGIN IONS PEPMASS=324.981 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=azamethiphos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COP(=O)(OC)SCn1c2c(cc(cn2)Cl)oc1=O INCHI="InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3" INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581684 SCANS=60 76.017899 1568.0 84.081001 789.0 86.096397 2863.0 91.054398 2787.0 111.995102 4466.0 139.005997 8954.0 182.996002 7332.0 233.164703 2534.0 325.227692 1148.0 END IONS BEGIN IONS PEPMASS=326.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=benalaxyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc(c1N(C(C)C(=O)OC)C(=O)Cc2ccccc2)C INCHI="InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3" INCHIAUX=CJPQIRJHIZUAQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581685 SCANS=61 91.054199 15912.0 121.088699 14111.0 148.111893 53841.0 208.133102 8521.0 END IONS BEGIN IONS PEPMASS=375.961 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=bromuconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(cc1Cl)Cl)C2(CC(CO2)Br)Cn3cncn3 INCHI="InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2" INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581686 SCANS=62 108.0242 407.0 123.994598 578.0 163.030396 1224.0 244.019501 523.0 272.015289 2050.0 278.98941 579.0 306.984192 6979.0 349.005188 7386.0 376.016388 2381.0 END IONS BEGIN IONS PEPMASS=317.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=bupirimate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCc1c(nc(nc1OS(=O)(=O)N(C)C)NCC)C INCHI="InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)" INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581687 SCANS=63 108.011497 6343.0 140.1073 3627.0 150.102798 4712.0 165.090103 1278.0 165.101898 1779.0 166.097702 18302.0 167.105698 1891.0 180.150208 964.0 192.149902 1166.0 193.134094 1639.0 194.128799 2259.0 208.144608 7521.0 209.152603 1788.0 210.160202 11754.0 237.207596 5984.0 272.106812 5614.0 317.164093 9876.0 END IONS BEGIN IONS PEPMASS=358.977 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(Z)-chlorfenvinfos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=O)(OCC)O/C(=C\Cl)/c1ccc(cc1Cl)Cl INCHI="InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-" INCHIAUX=FSAVDKDHPDSCTO-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581688 SCANS=64 169.971802 80.0 194.127396 40.0 204.940399 40.0 208.150406 40.0 210.160095 40.0 237.207794 80.0 272.109192 40.0 317.165192 239.0 359.177612 120.0 END IONS BEGIN IONS PEPMASS=321.902 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=chlorpyrifos-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COP(=S)(OC)Oc1c(cc(c(n1)Cl)Cl)Cl INCHI="InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3" INCHIAUX=HRBKVYFZANMGRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581689 SCANS=65 78.9944 350.0 109.005203 219.0 124.982101 2428.0 211.889206 219.0 289.876801 794.0 321.903198 179.0 END IONS BEGIN IONS PEPMASS=363.022 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=coumaphos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)Oc1ccc2c(c(c(=O)oc2c1)Cl)C INCHI="InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3" INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581690 SCANS=66 211.016296 1913.0 225.985596 885.0 226.993301 14619.0 288.949585 3294.0 306.959198 3177.0 334.991486 1896.0 363.021393 2337.0 END IONS BEGIN IONS PEPMASS=305.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=diazinon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C INCHI="InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581691 SCANS=67 84.044502 4246.0 96.950699 13133.0 100.0215 4684.0 124.982101 3714.0 153.102097 36147.0 169.079102 51750.0 305.108093 6837.0 END IONS BEGIN IONS PEPMASS=220.953 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=dichlorvos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI="InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581692 SCANS=68 78.994301 776.0 94.945099 326.0 109.004898 2786.0 127.015404 506.0 144.981796 167.0 220.9534 247.0 END IONS BEGIN IONS PEPMASS=326.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=diniconazole-M [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)[C@H](/C(=C\c1ccc(cc1Cl)Cl)/n2cncn2)O INCHI="InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1" INCHIAUX=FBOUIAKEJMZPQG-BLXFFLACSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581693 SCANS=69 70.039902 12072.0 158.976395 2126.0 172.955597 613.0 326.081696 7913.0 END IONS BEGIN IONS PEPMASS=349.934 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=chlorpyrifos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl INCHI="InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581694 SCANS=70 96.950897 2602.0 124.982399 911.0 133.956406 319.0 161.951202 339.0 197.928101 5281.0 213.904495 628.0 275.860901 319.0 293.870514 658.0 END IONS BEGIN IONS PEPMASS=330.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=epoxiconazol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(c(c1)C2C(O2)(Cn3cncn3)c4ccc(cc4)F)Cl INCHI="InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2" INCHIAUX=ZMYFCFLJBGAQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581695 SCANS=71 70.0401 1606.0 101.038803 2185.0 121.044998 24615.0 123.024399 5256.0 141.010498 2232.0 330.081085 1271.0 END IONS BEGIN IONS PEPMASS=384.995 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=ethion [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)SCSP(=S)(OCC)OCC INCHI="InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" INCHIAUX=RIZMRRKBZQXFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581696 SCANS=72 96.950798 3583.0 124.982399 2628.0 142.938705 15043.0 153.013504 2305.0 170.970093 4022.0 199.001007 1778.0 END IONS BEGIN IONS PEPMASS=331.04 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenarimol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(c(c1)C(c2ccc(cc2)Cl)(c3cncnc3)O)Cl INCHI="InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H" INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581697 SCANS=73 54.0341 369.0 81.044899 2009.0 98.984299 4065.0 138.994705 2332.0 189.070404 1626.0 204.081802 367.0 223.031296 575.0 233.084198 421.0 235.008896 379.0 238.042694 605.0 240.057693 503.0 241.042206 319.0 251.003998 716.0 251.050705 390.0 252.034195 1371.0 259.007996 2507.0 268.053101 5899.0 278.061096 448.0 304.029999 904.0 331.040314 5204.0 END IONS BEGIN IONS PEPMASS=337.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenbucanozole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(cc1)C(CCc2ccc(cc2)Cl)(Cn3cncn3)C#N INCHI="InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2" INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581698 SCANS=74 70.0401 12225.0 125.015602 17329.0 337.121887 3155.0 END IONS BEGIN IONS PEPMASS=376.016 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fluquinconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc2c(cc1F)c(=O)n(c(n2)n3cncn3)c4ccc(cc4Cl)Cl INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581699 SCANS=75 108.0242 407.0 123.994598 578.0 163.030396 1224.0 244.019501 523.0 272.015289 2050.0 278.98941 579.0 306.984192 6979.0 349.005188 7386.0 376.016388 2381.0 END IONS BEGIN IONS PEPMASS=316.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flusilazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[Si](Cn1cncn1)(c2ccc(cc2)F)c3ccc(cc3)F INCHI="InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3" INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581700 SCANS=76 80.996696 2273.0 125.022102 2704.0 151.037704 5366.0 152.062195 2090.0 157.028198 5314.0 165.070007 32968.0 166.078003 3926.0 171.0439 1787.0 183.061005 2186.0 185.076508 3916.0 219.0439 7659.0 227.068604 2042.0 247.074799 13053.0 316.107391 6382.0 END IONS BEGIN IONS PEPMASS=314.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=hexaconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O INCHI="InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3" INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581701 SCANS=77 70.039902 19217.0 158.976303 4041.0 314.082489 2067.0 END IONS BEGIN IONS PEPMASS=297.056 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=imazalil [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C=CCOC(Cn1ccnc1)c2ccc(cc2Cl)Cl INCHI="InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2" INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581702 SCANS=78 69.0448 2966.0 81.045197 1104.0 109.075699 951.0 141.070206 691.0 158.9767 10572.0 172.992599 2408.0 176.039093 2232.0 200.987198 2561.0 255.009201 2318.0 297.055908 5498.0 END IONS BEGIN IONS PEPMASS=334.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=ipconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)[C@H]1CC[C@H]([C@@]1(Cn2cncn2)O)Cc3ccc(cc3)Cl INCHI="InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18+/m0/s1" INCHIAUX=QTYCMDBMOLSEAM-CGTJXYLNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581703 SCANS=79 70.039803 30923.0 125.015404 3297.0 334.167999 4697.0 END IONS BEGIN IONS PEPMASS=320.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1(CCC(C1(Cn2cncn2)O)Cc3ccc(cc3)Cl)C INCHI="InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3" INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581704 SCANS=80 70.040001 35572.0 125.015602 3172.0 320.15271 5804.0 END IONS BEGIN IONS PEPMASS=243.064 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=ethoprophos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCSP(=O)(OCC)SCCC INCHI="InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" INCHIAUX=VJYFKVYYMZPMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581705 SCANS=81 77.042099 1847.0 96.950699 15676.0 130.9384 14936.0 138.997803 1452.0 172.985397 4659.0 215.032394 886.0 END IONS BEGIN IONS PEPMASS=308.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tebuconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O INCHI="InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3" INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581706 SCANS=82 59.031101 9441.0 70.039803 33832.0 125.015404 2651.0 267.062408 2208.0 308.152313 4550.0 END IONS BEGIN IONS PEPMASS=342.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=propiconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Cl INCHI="InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3" INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581707 SCANS=83 69.069901 4723.0 158.976395 25318.0 186.971298 2086.0 204.981995 1409.0 342.076202 5278.0 END IONS BEGIN IONS PEPMASS=190.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tricyclazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc2c1n3cnnc3s2 INCHI="InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3" INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581708 SCANS=84 65.038597 918.0 92.0495 1205.0 109.010803 2322.0 136.021698 11171.0 163.032501 12602.0 190.043396 10855.0 END IONS BEGIN IONS PEPMASS=318.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=triticonazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1(CC/C(=C\c2ccc(cc2)Cl)/C1(Cn3cncn3)O)C INCHI="InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+" INCHIAUX=PPDBOQMNKNNODG-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581709 SCANS=85 70.039902 24424.0 125.015297 1982.0 END IONS BEGIN IONS PEPMASS=288.049 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=vamidothion [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C(=O)NC)SCCSP(=O)(OC)OC INCHI="InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)" INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581710 SCANS=86 58.028702 3087.0 58.065201 1520.0 61.010601 367.0 86.059998 1615.0 90.036797 754.0 118.032097 5428.0 146.063599 5741.0 END IONS BEGIN IONS PEPMASS=338.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=bitertanol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)C(C(n1cncn1)Oc2ccc(cc2)c3ccccc3)O INCHI="InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3" INCHIAUX=VGPIBGGRCVEHQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581711 SCANS=87 57.069801 1289.0 70.040001 8507.0 99.080597 2977.0 152.061996 634.0 153.070206 1211.0 155.085693 828.0 171.080505 676.0 183.080795 863.0 END IONS BEGIN IONS PEPMASS=360.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=clethodim [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOC/C=C/Cl INCHI="InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,19H,4-5,8-11H2,1-3H3/b7-6+,17-14-" INCHIAUX=INNPZTGYZSAJFN-UILNJORISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581712 SCANS=88 99.007797 2290.0 124.981903 159.0 127.0392 2382.0 142.992706 661.0 173.081299 199.0 269.025391 159.0 315.066315 279.0 END IONS BEGIN IONS PEPMASS=406.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=difenoconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl INCHI="InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3" INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581713 SCANS=89 188.038696 2045.0 251.002502 40034.0 337.039398 3912.0 406.071991 4301.0 END IONS BEGIN IONS PEPMASS=302.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenhexamid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O INCHI="InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)" INCHIAUX=VDLGAVXLJYLFDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581714 SCANS=90 55.054298 1897.0 69.070198 242.0 97.101303 3646.0 97.114098 312.0 142.005402 366.0 143.013306 577.0 177.982697 239.0 302.071594 4164.0 END IONS BEGIN IONS PEPMASS=453.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=foramsulfuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C)C(=O)c1ccc(cc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC)NC=O INCHI="InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)" INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581715 SCANS=91 139.050095 823.0 182.056107 11061.0 255.043701 1622.0 272.070801 613.0 END IONS BEGIN IONS PEPMASS=528.078 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=indoxacarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl INCHI="InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3" INCHIAUX=VBCVPMMZEGZULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581716 SCANS=92 56.0131 997.0 132.044693 319.0 150.010605 4820.0 162.010895 823.0 167.025406 319.0 178.005295 523.0 189.021805 646.0 190.006104 2208.0 190.024597 257.0 195.021194 324.0 203.018997 3459.0 207.021606 361.0 217.016006 1742.0 218.042603 4785.0 219.032104 712.0 223.015503 1263.0 223.032303 246.0 249.042892 2296.0 263.022491 695.0 265.0383 319.0 293.032593 1368.0 496.050903 279.0 528.078796 664.0 END IONS BEGIN IONS PEPMASS=360.051 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=isoxaflutole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F INCHI="InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3" INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581717 SCANS=93 219.979706 959.0 250.998398 17285.0 END IONS BEGIN IONS PEPMASS=315.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=malaoxon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC INCHI="InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3" INCHIAUX=WSORODGWGUUOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581718 SCANS=94 71.012703 1619.0 99.0075 22932.0 124.982201 1747.0 127.039101 3927.0 142.992798 1734.0 END IONS BEGIN IONS PEPMASS=331.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=malathion [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC INCHI="InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" INCHIAUX=JXSJBGJIGXNWCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581719 SCANS=95 71.012901 1178.0 78.993698 783.0 99.007698 14198.0 124.982201 6987.0 127.038902 3331.0 210.964798 1086.0 END IONS BEGIN IONS PEPMASS=330.059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=mecarbam [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC INCHI="InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3" INCHIAUX=KLGMSAOQDHLCOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581720 SCANS=96 58.028702 1218.0 96.9506 7514.0 116.034401 6575.0 124.9823 4643.0 128.923203 4249.0 132.011398 1019.0 142.938797 15731.0 153.013596 3557.0 156.954498 1871.0 170.933899 2887.0 170.970093 4033.0 184.985992 2393.0 198.965698 2028.0 199.001404 1534.0 226.996796 2153.0 END IONS BEGIN IONS PEPMASS=224.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=mepanipyrim [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC#Cc1cc(nc(n1)Nc2ccccc2)C INCHI="InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)" INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581721 SCANS=97 77.038498 5058.0 79.054199 2334.0 94.064903 1444.0 104.049599 2447.0 106.065002 5236.0 119.060097 1187.0 121.076401 1581.0 131.060699 3410.0 132.068802 1128.0 140.0495 1449.0 142.065201 3064.0 143.060394 2495.0 166.065308 1031.0 167.073196 1192.0 168.068695 1982.0 180.080902 1973.0 181.076599 1724.0 182.084 2769.0 183.091293 2980.0 184.087799 1637.0 192.068604 1558.0 205.076706 3677.0 206.083893 3458.0 207.091599 3347.0 208.086899 1690.0 209.0952 4366.0 222.102295 2861.0 224.117798 20454.0 END IONS BEGIN IONS PEPMASS=280.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metalaxyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc(c1N(C(C)C(=O)OC)C(=O)COC)C INCHI="InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3" INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581722 SCANS=98 130.065399 1395.0 132.0811 1988.0 133.088501 1357.0 134.096802 2256.0 144.080902 1148.0 145.088699 3907.0 146.096695 1695.0 148.112305 4751.0 160.112198 18878.0 162.128098 3303.0 192.138306 11325.0 220.133102 7450.0 248.128204 1053.0 END IONS BEGIN IONS PEPMASS=278.105 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metazachlor [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc(c1N(Cn2cccn2)C(=O)CCl)C INCHI="InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3" INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581723 SCANS=99 134.096497 42215.0 210.068207 2850.0 END IONS BEGIN IONS PEPMASS=302.969 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=methidathion [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COc1nn(c(=O)s1)CSP(=S)(OC)OC INCHI="InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3" INCHIAUX=MEBQXILRKZHVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581724 SCANS=100 58.028702 874.0 85.039703 3770.0 145.006897 1009.0 END IONS BEGIN IONS PEPMASS=188.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=molinate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCSC(=O)N1CCCCCC1 INCHI="InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3" INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581725 SCANS=101 55.054298 4596.0 83.085701 1187.0 98.096703 1023.0 126.091499 1688.0 188.110703 266.0 END IONS BEGIN IONS PEPMASS=345.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=oxadiazon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)Oc1cc(c(cc1Cl)Cl)n2c(=O)oc(n2)C(C)(C)C INCHI="InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3" INCHIAUX=CHNUNORXWHYHNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581726 SCANS=102 128.997696 319.0 148.9552 864.0 173.951797 279.0 176.951004 3746.0 183.979996 735.0 184.9879 3444.0 201.946594 281.0 219.956696 3443.0 303.030396 1703.0 END IONS BEGIN IONS PEPMASS=279.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=oxadixyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc(c1N(C(=O)COC)N2CCOC2=O)C INCHI="InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3" INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581727 SCANS=103 88.039001 404.0 91.053902 323.0 102.054901 415.0 117.057297 834.0 118.065498 362.0 119.0858 965.0 120.080704 321.0 132.0811 5415.0 133.088699 2958.0 134.097305 362.0 149.022598 359.0 191.094101 603.0 219.112701 1650.0 END IONS BEGIN IONS PEPMASS=294.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="(S,S)-paclobutrazol" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)[C@@H]([C@H](Cc1ccc(cc1)Cl)n2cncn2)O INCHI="InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1" INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581728 SCANS=104 70.040001 39366.0 125.015503 3577.0 294.137604 2738.0 END IONS BEGIN IONS PEPMASS=284.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=penconazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCC(Cn1cncn1)c2ccc(cc2Cl)Cl INCHI="InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3" INCHIAUX=WKBPZYKAUNRMKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581729 SCANS=105 70.039803 20078.0 158.976105 30412.0 172.991501 3079.0 176.143204 2868.0 252.115005 5397.0 END IONS BEGIN IONS PEPMASS=321.038 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=phenthoate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)C(c1ccccc1)SP(=S)(OC)OC INCHI="InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3" INCHIAUX=XAMUDJHXFNRLCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581730 SCANS=106 77.038002 362.0 79.054199 1948.0 91.054001 3215.0 107.049202 2528.0 124.982101 4446.0 135.044098 3339.0 135.080093 1061.0 151.021698 441.0 163.075195 1383.0 247.001099 924.0 END IONS BEGIN IONS PEPMASS=225.052 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(E)-mevinphos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C/C(=C\C(=O)OC)/OP(=O)(OC)OC INCHI="InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+" INCHIAUX=GEPDYQSQVLXLEU-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581731 SCANS=107 67.017799 978.0 94.989502 1110.0 99.0448 399.0 109.004898 1879.0 127.015602 6406.0 END IONS BEGIN IONS PEPMASS=300.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=phospamidon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCN(CC)C(=O)/C(=C(\C)/OP(=O)(OC)OC)/Cl INCHI="InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-" INCHIAUX=RGCLLPNLLBQHPF-HJWRWDBZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581732 SCANS=108 72.044601 2024.0 75.994797 439.0 100.076103 1537.0 102.994698 382.0 109.005501 622.0 110.060501 609.0 127.0158 7093.0 132.057602 783.0 138.0914 379.0 146.037292 380.0 174.068298 1599.0 226.987305 721.0 END IONS BEGIN IONS PEPMASS=377.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=picolinafen [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(cc(c1)Oc2cccc(n2)C(=O)Nc3ccc(cc3)F)C(F)(F)F INCHI="InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)" INCHIAUX=CWKFPEBMTGKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581733 SCANS=109 238.047607 26974.0 256.058289 1487.0 266.042511 2410.0 359.080811 8409.0 377.091492 2679.0 END IONS BEGIN IONS PEPMASS=239.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pirimicarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581734 SCANS=110 72.044296 33045.0 85.076103 1951.0 137.070999 1751.0 182.128906 10030.0 239.150299 1762.0 END IONS BEGIN IONS PEPMASS=306.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pirimiphos-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCN(CC)c1nc(cc(n1)OP(=S)(OC)OC)C INCHI="InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581735 SCANS=111 67.029198 7312.0 78.994598 1270.0 95.060699 5046.0 108.055702 13684.0 109.076202 1926.0 123.092102 1435.0 124.982498 5681.0 136.087296 8526.0 151.026901 1790.0 164.118393 24032.0 168.113297 1204.0 179.058502 1767.0 196.145004 1241.0 207.089996 2479.0 246.046494 2256.0 274.078491 2469.0 278.072998 5008.0 306.103699 15793.0 END IONS BEGIN IONS PEPMASS=256.029 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=propyzamide [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl INCHI="InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)" INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581736 SCANS=112 65.039001 322.0 67.054199 644.0 144.961304 2391.0 146.977005 438.0 172.955795 5466.0 189.9823 3582.0 256.028412 281.0 END IONS BEGIN IONS PEPMASS=180.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=propham [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)OC(=O)Nc1ccccc1 INCHI="InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)" INCHIAUX=VXPLXMJHHKHSOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581737 SCANS=113 51.0229 60.0 65.038597 100.0 77.028198 42.0 77.038597 608.0 92.049797 435.0 94.065598 120.0 120.044403 647.0 120.058296 42.0 138.054993 179.0 END IONS BEGIN IONS PEPMASS=282.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pendimethalin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] INCHI="InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3" INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581738 SCANS=114 53.0392 219.0 65.038902 219.0 66.033897 199.0 71.0858 283.0 78.0336 306.0 80.049599 219.0 91.041702 699.0 92.0494 350.0 103.042397 199.0 105.044701 219.0 118.052803 586.0 119.060204 744.0 131.060196 219.0 132.055695 239.0 147.055603 528.0 148.063293 1145.0 149.058807 443.0 164.058197 319.0 177.053497 404.0 178.061905 611.0 194.056503 2195.0 195.064407 617.0 212.067001 3739.0 END IONS BEGIN IONS PEPMASS=299.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=quinalphos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)Oc1cnc2ccccc2n1 INCHI="InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3" INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581739 SCANS=115 96.950699 7714.0 119.0606 7330.0 129.044998 3616.0 147.055206 40788.0 163.032303 33437.0 224.988693 4602.0 242.9991 3748.0 299.06189 2593.0 END IONS BEGIN IONS PEPMASS=308.004 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=quinoxyfen [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(ccc1Oc2ccnc3c2c(cc(c3)Cl)Cl)F INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581740 SCANS=116 150.010696 1872.0 162.010803 3290.0 196.979507 12658.0 213.982498 6230.0 244.032898 2134.0 245.040405 2407.0 272.02771 8235.0 308.003601 30775.0 END IONS BEGIN IONS PEPMASS=282.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=propetamphos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C INCHI="InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+" INCHIAUX=BZNDWPRGXNILMS-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581741 SCANS=117 63.994598 409.0 85.028503 406.0 94.005501 320.0 109.982903 1724.0 122.037102 403.0 123.998596 847.0 138.013794 4655.0 156.024704 1328.0 194.987701 363.0 222.036407 239.0 END IONS BEGIN IONS PEPMASS=334.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tebufenpyrad [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCc1c(c(n(n1)C)C(=O)NCc2ccc(cc2)C(C)(C)C)Cl INCHI="InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)" INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581742 SCANS=118 105.07 722.0 117.021599 3912.0 119.085701 1382.0 132.093399 1266.0 145.052902 8449.0 147.117096 5708.0 171.031998 1678.0 334.167603 12708.0 END IONS BEGIN IONS PEPMASS=342.147 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tepraloxydim [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)C2CCOCC2)O INCHI="InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+" INCHIAUX=IOYNQIMAUDJVEI-BMVIKAAMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581743 SCANS=119 74.999702 199.0 79.054298 199.0 83.049103 239.0 91.054604 219.0 93.07 219.0 96.044899 437.0 98.060402 414.0 110.060204 302.0 121.065002 444.0 124.039398 219.0 136.076004 381.0 138.091904 611.0 149.059799 359.0 159.116394 199.0 164.070694 596.0 166.086304 3723.0 187.111694 219.0 204.139008 219.0 208.134705 199.0 222.148895 726.0 250.143906 2094.0 251.152496 362.0 252.160706 289.0 342.145905 219.0 END IONS BEGIN IONS PEPMASS=289.051 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=terbufos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI="InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3" INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581744 SCANS=120 57.07 1578.0 96.950996 120.0 103.059097 120.0 130.9384 199.0 142.938599 199.0 158.966995 120.0 170.969803 120.0 171.138 80.0 187.001205 80.0 END IONS BEGIN IONS PEPMASS=300.962 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tolclofos-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(c(c(c1)Cl)OP(=S)(OC)OC)Cl INCHI="InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3" INCHIAUX=OBZIQQJJIKNWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581745 SCANS=121 78.994904 282.0 109.004204 159.0 110.9991 239.0 124.982201 1076.0 124.996201 83.0 139.006104 80.0 143.978607 120.0 146.976196 438.0 174.971802 1010.0 174.992401 82.0 186.999298 80.0 202.949799 80.0 218.943298 159.0 253.911804 399.0 268.936401 753.0 300.960785 120.0 END IONS BEGIN IONS PEPMASS=346.985 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tolylfluanid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccc(cc1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C INCHI="InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3" INCHIAUX=HYVWIQDYBVKITD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581746 SCANS=122 137.029495 3338.0 237.9646 617.0 END IONS BEGIN IONS PEPMASS=294.1 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=triadimefon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)C(=O)C(n1cncn1)Oc2ccc(cc2)Cl INCHI="InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3" INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581747 SCANS=123 57.07 4461.0 69.069901 8930.0 70.077499 735.0 98.999603 725.0 110.999298 820.0 126.994499 1882.0 129.010193 2709.0 141.0103 3558.0 155.026199 1457.0 171.137894 449.0 197.072693 6215.0 225.0672 1275.0 294.1008 809.0 END IONS BEGIN IONS PEPMASS=314.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=triazophos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2 INCHI="InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581748 SCANS=124 96.950897 6736.0 119.060699 9077.0 162.066101 52322.0 178.043701 4866.0 END IONS BEGIN IONS PEPMASS=346.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=trifumizole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=FC(F)(F)c2cc(Cl)ccc2\N=C(\COCCC)n1ccnc1 INCHI="InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14-" INCHIAUX=HSMVPDGQOIQYSR-STZFKDTASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581749 SCANS=125 55.054401 1422.0 55.061901 133.0 69.045097 1110.0 73.064903 2641.0 73.076401 144.0 98.984001 279.0 200.007507 279.0 205.996796 438.0 220.013596 159.0 248.046906 279.0 250.063904 159.0 278.056213 2047.0 END IONS BEGIN IONS PEPMASS=367.994 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=phosalone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)SCn1c2ccc(cc2oc1=O)Cl INCHI="InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3" INCHIAUX=IOUNQDKNJZEDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581750 SCANS=126 96.951202 567.0 102.033997 335.0 110.999702 1368.0 124.982399 323.0 138.010498 1405.0 182.000397 5502.0 END IONS BEGIN IONS PEPMASS=370.049 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=amidosulfuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(S(=O)(=O)C)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC INCHI="InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" INCHIAUX=CTTHWASMBLQOFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581751 SCANS=127 124.050499 1179.0 127.050903 852.0 139.037704 3543.0 154.061401 2186.0 182.056702 758.0 218.023697 9277.0 261.029388 5839.0 END IONS BEGIN IONS PEPMASS=209.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=aminocarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(ccc1N(C)C)OC(=O)NC INCHI="InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)" INCHIAUX=IMIDOCRTMDIQIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581752 SCANS=128 122.060303 6599.0 136.075699 3283.0 137.083603 25933.0 152.107101 4469.0 END IONS BEGIN IONS PEPMASS=411.195 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=benfuracarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)CCN(C(C)C)SN(C)C(=O)Oc1cccc2c1OC(C2)(C)C INCHI="InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3" INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581753 SCANS=129 73.028297 239.0 74.005501 243.0 90.037598 690.0 101.059898 245.0 102.000397 546.0 144.047501 700.0 148.042496 492.0 158.117706 323.0 162.067596 363.0 190.089798 1193.0 195.047699 2983.0 252.069397 580.0 END IONS BEGIN IONS PEPMASS=343.04 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=boscalid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl INCHI="InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)" INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581754 SCANS=130 139.990097 3082.0 271.086914 5162.0 272.094788 4183.0 289.053406 1139.0 307.063599 14715.0 343.040497 2212.0 END IONS BEGIN IONS PEPMASS=191.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=butocarboxim [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C(=NOC(=O)NC)C)SC INCHI="InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)" INCHIAUX=SFNPDDSJBGRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581755 SCANS=131 55.0569 40.0 64.950798 40.0 73.065903 80.0 75.025902 159.0 83.049004 80.0 101.059898 199.0 111.0457 120.0 END IONS BEGIN IONS PEPMASS=412.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=carfentrazone-ethyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)C(Cc1cc(c(cc1Cl)F)n2c(=O)n(c(n2)C)C(F)F)Cl INCHI="InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3" INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581756 SCANS=132 176.966995 915.0 204.962097 528.0 240.997894 1606.0 276.974915 2598.0 288.009308 662.0 302.030701 2778.0 316.00589 586.0 338.00589 752.0 345.995911 10118.0 366.002014 5131.0 384.012512 1532.0 412.043793 889.0 END IONS BEGIN IONS PEPMASS=222.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=chloridazon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl INCHI="InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2" INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581757 SCANS=133 65.038597 1184.0 77.038399 1921.0 92.0494 1631.0 94.065201 482.0 104.049202 2171.0 128.985199 766.0 146.011597 977.0 193.0289 468.0 222.042801 7639.0 END IONS BEGIN IONS PEPMASS=358.037 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=chlorsulfuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl INCHI="InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)" INCHIAUX=VJYIFXVZLXQVHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581758 SCANS=134 56.0495 623.0 57.044701 629.0 141.077103 9046.0 167.056503 5186.0 END IONS BEGIN IONS PEPMASS=325.052 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cyazofamid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccc(cc1)c2c(nc(n2S(=O)(=O)N(C)C)C#N)Cl INCHI="InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3" INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581759 SCANS=135 108.011497 4405.0 216.033096 405.0 217.0401 847.0 END IONS BEGIN IONS PEPMASS=199.083 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cymoxanil [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCNC(=O)NC(=O)C(=NOC)C#N INCHI="InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)" INCHIAUX=XERJKGMBORTKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581760 SCANS=136 53.013699 414.0 55.054798 80.0 58.0289 60.0 73.063904 60.0 77.037903 41.0 83.0242 806.0 83.0326 106.0 83.049103 60.0 101.060303 60.0 111.019302 771.0 111.036003 42.0 111.044296 60.0 128.045593 431.0 END IONS BEGIN IONS PEPMASS=192.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="N,N-diethyl-m-toluamide" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCN(CC)C(=O)c1cccc(c1)C INCHI="InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3" INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581761 SCANS=137 65.038803 3923.0 72.044403 3324.0 91.0541 23993.0 119.049301 25070.0 192.138596 3524.0 END IONS BEGIN IONS PEPMASS=311.039 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=diflubenzuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2)Cl)F INCHI="InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)" INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581762 SCANS=138 141.014603 12664.0 158.041199 8829.0 END IONS BEGIN IONS PEPMASS=210.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=ethirimol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCc1c(nc(nc1O)NCC)C INCHI="InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)" INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581763 SCANS=139 55.054199 643.0 69.008598 1013.0 70.065102 2220.0 71.060402 1341.0 97.039703 784.0 98.060097 4415.0 138.066498 1017.0 139.074097 819.0 140.106995 10676.0 150.1026 989.0 165.102402 1704.0 167.105301 852.0 182.128998 3735.0 193.133698 2987.0 210.160095 12005.0 END IONS BEGIN IONS PEPMASS=287.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=ethofumesate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C INCHI="InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3" INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581764 SCANS=140 57.069099 80.0 59.031101 159.0 60.031399 80.0 61.028 203.0 91.055901 80.0 103.054001 80.0 105.07 120.0 115.054199 80.0 121.065399 954.0 133.063995 199.0 137.060593 80.0 145.063293 239.0 151.034103 80.0 161.059296 280.0 162.067001 200.0 179.0728 80.0 241.055099 159.0 259.060913 80.0 267.060303 120.0 269.057312 80.0 END IONS BEGIN IONS PEPMASS=436.946 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fipronil [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F INCHI="InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2" INCHIAUX=ZOCSXAVNDGMNBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581765 SCANS=141 228.966904 80.0 240.962601 40.0 246.005402 40.0 252.977402 40.0 254.963699 40.0 254.970993 319.0 277.965393 40.0 280.97641 40.0 289.977203 199.0 319.984314 40.0 332.983307 80.0 367.906494 41.0 367.931793 82.0 367.952087 447.0 396.168091 80.0 436.94931 80.0 END IONS BEGIN IONS PEPMASS=489.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flufenoxuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2F)Oc3ccc(cc3Cl)C(F)(F)F)F INCHI="InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)" INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581766 SCANS=142 141.014893 8238.0 158.041306 20635.0 END IONS BEGIN IONS PEPMASS=185.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fuberidazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc2c(c1)[nH]c(n2)c3ccco3 INCHI="InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)" INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581767 SCANS=143 65.038696 1253.0 92.049698 1456.0 129.057205 1841.0 130.065506 3157.0 142.052704 1153.0 155.060593 3181.0 156.068497 18289.0 157.076294 21889.0 185.071198 13873.0 END IONS BEGIN IONS PEPMASS=353.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=hexythiazox [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1C(SC(=O)N1C(=O)NC2CCCCC2)c3ccc(cc3)Cl INCHI="InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)" INCHIAUX=XGWIJUOSCAQSSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581768 SCANS=144 115.054703 2084.0 116.062302 1081.0 133.088898 734.0 151.031296 2709.0 168.0578 13086.0 176.026093 1157.0 194.037094 3114.0 228.024994 6936.0 271.030487 1146.0 END IONS BEGIN IONS PEPMASS=290.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=isocarbophos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)OC(=O)c1ccccc1OP(=S)(N)OC INCHI="InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)" INCHIAUX=YFVOXLJXJBQDEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581769 SCANS=145 121.028397 159.0 137.005096 40.0 186.864105 40.0 230.986603 239.0 236.032303 40.0 267.063293 40.0 312.04071 40.0 END IONS BEGIN IONS PEPMASS=333.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=isoxaben [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(C)(CC)c1cc(on1)NC(=O)c2c(cccc2OC)OC INCHI="InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)" INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581770 SCANS=146 150.031403 9320.0 165.054504 65106.0 END IONS BEGIN IONS PEPMASS=314.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=kresoxim-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccccc1OCc2ccccc2/C(=N\OC)/C(=O)OC INCHI="InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+" INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581771 SCANS=147 89.039101 668.0 90.046997 365.0 91.054298 767.0 116.049599 6636.0 117.057701 1075.0 118.065498 1186.0 130.065201 1596.0 131.073303 7014.0 132.080994 3152.0 146.060806 1371.0 162.091202 360.0 165.069504 526.0 167.085297 442.0 177.070007 450.0 178.078094 1212.0 179.085495 1499.0 180.081299 1317.0 193.088898 488.0 194.072495 359.0 194.096603 2509.0 195.080505 355.0 195.105392 371.0 204.081207 580.0 207.068405 886.0 207.081406 1281.0 208.076401 504.0 208.088501 1316.0 222.091507 6162.0 223.099899 3419.0 235.075806 2203.0 238.122406 364.0 254.117493 405.0 END IONS BEGIN IONS PEPMASS=249.019 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=linuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C(=O)Nc1ccc(c(c1)Cl)Cl)OC INCHI="InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581772 SCANS=148 60.0443 296.0 62.059898 349.0 123.995102 345.0 125.0028 1372.0 132.960907 3181.0 153.021606 1680.0 159.971695 4497.0 160.979706 2529.0 181.016205 645.0 182.0242 2977.0 216.992706 415.0 END IONS BEGIN IONS PEPMASS=510.986 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=lufenuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(cc2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F INCHI="InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)" INCHIAUX=PWPJGUXAGUPAHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581773 SCANS=149 141.014801 4311.0 158.041199 6484.0 327.973297 621.0 510.986115 336.0 END IONS BEGIN IONS PEPMASS=412.131 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=mandipropamid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C INCHI="InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)" INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581774 SCANS=150 125.015297 5607.0 148.052002 367.0 164.071106 873.0 165.078903 607.0 189.091202 701.0 203.092804 323.0 204.1017 1916.0 216.102493 539.0 271.053192 438.0 272.059814 445.0 283.089111 440.0 289.0867 451.0 299.086304 406.0 311.084198 655.0 328.110107 6403.0 356.104706 574.0 END IONS BEGIN IONS PEPMASS=203.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metamitron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1nnc(c(=O)n1N)c2ccccc2 INCHI="InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3" INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581775 SCANS=151 57.0448 401.0 77.038696 1122.0 79.054398 410.0 83.0242 239.0 89.038597 199.0 104.049599 2231.0 105.057503 309.0 106.065598 451.0 130.065506 219.0 134.071594 209.0 145.039795 331.0 158.071793 169.0 159.080093 179.0 174.079193 980.0 175.098297 3273.0 203.092896 2460.0 END IONS BEGIN IONS PEPMASS=409.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metrafenone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(c(c(c1C(=O)c2c(c(ccc2OC)Br)C)OC)OC)OC INCHI="InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3" INCHIAUX=AMSPWOYQQAWRRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581776 SCANS=152 165.054703 1592.0 166.062393 2735.0 168.965302 1763.0 194.057098 2079.0 209.080704 19539.0 226.970398 19379.0 END IONS BEGIN IONS PEPMASS=215.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metribuzin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)c1c(=O)n(c(nn1)SC)N INCHI="InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3" INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581777 SCANS=153 57.069901 1440.0 58.040001 1944.0 59.990299 1285.0 62.006001 609.0 74.005898 1657.0 84.080704 1002.0 87.001099 400.0 89.016998 605.0 131.038696 1918.0 145.054398 395.0 171.058899 1438.0 186.082306 760.0 187.101395 7563.0 215.096298 6233.0 END IONS BEGIN IONS PEPMASS=382.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metsulfuron methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC INCHI="InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)" INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581778 SCANS=154 135.044098 1548.0 141.077103 7199.0 167.056396 18094.0 199.006104 2559.0 END IONS BEGIN IONS PEPMASS=224.068 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=monocrotophos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C/C(=C\C(=O)NC)/OP(=O)(OC)OC INCHI="InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+" INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581779 SCANS=155 56.049702 324.0 58.028599 3235.0 67.017502 1086.0 94.989197 529.0 98.059799 2133.0 109.004799 1605.0 127.015404 6373.0 END IONS BEGIN IONS PEPMASS=493.02 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=novaluron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(c(c2)Cl)OC(C(OC(F)(F)F)F)(F)F)F INCHI="InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)" INCHIAUX=NJPPVKZQTLUDBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581780 SCANS=156 141.014801 6627.0 158.041397 15165.0 END IONS BEGIN IONS PEPMASS=301.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=phenmedipham [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc(c1)NC(=O)Oc2cccc(c2)NC(=O)OC INCHI="InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)" INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581781 SCANS=157 93.033699 1050.0 108.044403 2066.0 136.039505 15166.0 168.065598 1765.0 END IONS BEGIN IONS PEPMASS=359.04 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=triflumuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(c(c1)C(=O)NC(=O)Nc2ccc(cc2)OC(F)(F)F)Cl INCHI="InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)" INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581782 SCANS=158 138.994705 11222.0 156.021194 12648.0 END IONS BEGIN IONS PEPMASS=299.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=phoxim [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 INCHI="InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+" INCHIAUX=ATROHALUCMTWTB-WYMLVPIESA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581783 SCANS=159 77.038597 4922.0 96.950699 3405.0 124.981697 361.0 129.044693 1456.0 299.182587 279.0 END IONS BEGIN IONS PEPMASS=208.016 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=quinoclamin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)N INCHI="InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2" INCHIAUX=OBLNWSCLAYSJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581784 SCANS=160 77.038399 1050.0 89.038399 765.0 101.038696 259.0 102.045799 199.0 105.0336 1434.0 116.049202 636.0 126.033798 509.0 128.049805 869.0 137.015503 730.0 144.044296 528.0 154.0289 720.0 172.039398 1242.0 180.020493 440.0 208.016403 3396.0 END IONS BEGIN IONS PEPMASS=396.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tribenuron methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC INCHI="InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)" INCHIAUX=VLCQZHSMCYCDJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581785 SCANS=161 56.0494 159.0 71.060204 159.0 83.025597 159.0 135.043701 212.0 155.093094 2539.0 155.107193 135.0 155.116592 136.0 181.072296 777.0 199.007294 199.0 END IONS BEGIN IONS PEPMASS=407.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=oxasulfuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)C INCHI="InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)" INCHIAUX=IOXAXYHXMLCCJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581786 SCANS=162 124.087196 1628.0 150.066299 24645.0 184.990799 1610.0 209.985596 3815.0 284.022705 1853.0 END IONS BEGIN IONS PEPMASS=444.132 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=propaquizafop [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[C@H](C(=O)OCCON=C(C)C)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl INCHI="InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1" INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581787 SCANS=163 56.049599 2357.0 70.065201 2451.0 91.054398 794.0 100.051903 698.0 100.075699 6007.0 118.086098 339.0 163.005707 506.0 192.077194 339.0 236.094299 341.0 243.032196 710.0 243.068207 733.0 255.032303 715.0 271.027893 319.0 271.063599 1474.0 285.042511 339.0 299.058502 5315.0 327.053711 2112.0 371.079803 2280.0 444.13269 776.0 END IONS BEGIN IONS PEPMASS=252.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=prosulfocarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCN(CCC)C(=O)SCc1ccccc1 INCHI="InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3" INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581788 SCANS=164 65.038696 1695.0 91.0541 25753.0 END IONS BEGIN IONS PEPMASS=432.064 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=rimsulfuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC INCHI="InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)" INCHIAUX=MEFOUWRMVYJCQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581789 SCANS=165 106.064903 367.0 139.050705 645.0 156.076797 402.0 182.056198 5633.0 233.988998 650.0 325.096985 1605.0 END IONS BEGIN IONS PEPMASS=402.063 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=triasulfuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2OCCCl INCHI="InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)" INCHIAUX=XOPFESVZMSQIKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581790 SCANS=166 106.064903 367.0 139.050705 645.0 156.076797 402.0 182.056198 5633.0 233.988998 650.0 325.096985 1605.0 END IONS BEGIN IONS PEPMASS=268.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=silthiofam [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1c(sc(c1C(=O)NCC=C)[Si](C)(C)C)C INCHI="InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15)" INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581791 SCANS=167 58.995602 577.0 59.031101 1181.0 73.046997 8767.0 75.026199 3576.0 91.053902 499.0 111.026199 849.0 119.086502 499.0 139.021393 9187.0 169.050095 698.0 178.069 695.0 179.035294 1006.0 192.029999 487.0 194.0457 2899.0 195.029099 478.0 196.024597 2685.0 197.045197 5070.0 209.082199 812.0 210.041 4674.0 211.048798 1700.0 212.055695 1335.0 252.087402 7173.0 268.118713 3006.0 END IONS BEGIN IONS PEPMASS=388.038 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=thifensulfuron-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC INCHI="InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)" INCHIAUX=AHTPATJNIAFOLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581792 SCANS=168 141.077103 6003.0 167.056396 13309.0 204.962601 4793.0 END IONS BEGIN IONS PEPMASS=380.982 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=teflubenzuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2F)Cl)F)Cl)F INCHI="InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)" INCHIAUX=CJDWRQLODFKPEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581793 SCANS=169 141.014694 3763.0 158.041702 2756.0 197.968201 239.0 END IONS BEGIN IONS PEPMASS=223.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(E)-acetamiprid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C/C(=N\C#N)/N(C)Cc1ccc(nc1)Cl INCHI="InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" INCHIAUX=WCXDHFDTOYPNIE-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581794 SCANS=170 56.0495 2236.0 72.983597 653.0 90.033401 1234.0 98.999702 773.0 126.010498 9952.0 223.075394 648.0 END IONS BEGIN IONS PEPMASS=400.136 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=alanycarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(/C)\SC INCHI="InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-" INCHIAUX=GMAUQNJOSOMMHI-JXAWBTAJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581795 SCANS=171 73.028503 1432.0 91.054398 8868.0 101.059898 1355.0 123.026604 3234.0 138.037506 8724.0 150.037506 7895.0 164.053207 487.0 192.047897 1312.0 206.117905 478.0 208.133499 449.0 238.090393 2736.0 END IONS BEGIN IONS PEPMASS=191.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=aldicarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C=NOC(=O)NC)SC INCHI="InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)" INCHIAUX=QGLZXHRNAYXIBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581796 SCANS=172 64.938698 40.0 152.060303 40.0 164.060806 40.0 165.070496 199.0 165.088501 40.0 189.069794 326.0 189.092697 40.0 190.067795 41.0 190.078705 159.0 190.094604 40.0 191.085495 239.0 END IONS BEGIN IONS PEPMASS=404.124 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=azoxystrobin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CO/C=C(\c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)/C(=O)OC INCHI="InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+" INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581797 SCANS=173 134.060806 1744.0 156.0448 2374.0 171.055695 1552.0 172.039795 2607.0 183.055603 3096.0 200.034805 1342.0 201.042892 1551.0 210.065994 1510.0 216.066193 2036.0 273.089691 1749.0 287.081787 1553.0 300.077911 1279.0 301.085785 3001.0 316.109192 4930.0 328.072601 3273.0 329.079895 20817.0 344.103607 22562.0 372.097992 24914.0 END IONS BEGIN IONS PEPMASS=192.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=carbendazim [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COC(=O)Nc1[nH]c2ccccc2n1 INCHI="InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)" INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581798 SCANS=174 105.0448 1681.0 132.055893 5950.0 160.050797 27009.0 END IONS BEGIN IONS PEPMASS=236.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=carboxin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1=C(SCCO1)C(=O)Nc2ccccc2 INCHI="InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)" INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581799 SCANS=175 86.989799 4172.0 93.057297 3742.0 124.021599 2302.0 132.044907 1032.0 143.016098 13476.0 166.032898 707.0 236.073898 1105.0 END IONS BEGIN IONS PEPMASS=388.131 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(E)-dimethomorph [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COc1ccc(cc1OC)/C(=C/C(=O)N2CCOCC2)/c3ccc(cc3)Cl INCHI="InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+" INCHIAUX=QNBTYORWCCMPQP-NBVRZTHBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581800 SCANS=176 138.994904 1850.0 165.054993 7751.0 258.045197 1104.0 273.068207 1803.0 301.062714 19334.0 388.131409 3673.0 END IONS BEGIN IONS PEPMASS=233.024 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=diuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl INCHI="InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581801 SCANS=177 72.044403 9387.0 159.971802 1060.0 233.024597 780.0 END IONS BEGIN IONS PEPMASS=312.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenamidone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[C@@]1(C(=O)N(C(=N1)SC)Nc2ccccc2)c3ccccc3 INCHI="InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1" INCHIAUX=LMVPQMGRYSRMIW-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581802 SCANS=178 65.038597 10377.0 92.049301 38239.0 103.054298 8571.0 120.080803 4188.0 134.071503 7649.0 150.024704 2514.0 165.048203 5704.0 194.097 2595.0 211.123199 2629.0 236.118103 19670.0 END IONS BEGIN IONS PEPMASS=307.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenazaquin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)c1ccc(cc1)CCOc2c3ccccc3ncn2 INCHI="InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3" INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581803 SCANS=179 57.069698 48706.0 131.085495 5142.0 146.1091 7005.0 147.055405 15197.0 161.132202 25186.0 307.180206 7952.0 END IONS BEGIN IONS PEPMASS=208.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenobucarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(C)c1ccccc1OC(=O)NC INCHI="InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)" INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581804 SCANS=180 57.07 1787.0 77.038902 4336.0 95.048798 21678.0 END IONS BEGIN IONS PEPMASS=274.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenpropidine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(Cc1ccc(cc1)C(C)(C)C)CN2CCCCC2 INCHI="InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3" INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581805 SCANS=181 57.069901 2316.0 86.096497 5097.0 119.085701 2481.0 132.093597 3332.0 147.117004 14040.0 274.252899 26862.0 END IONS BEGIN IONS PEPMASS=422.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenpyroximate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1c(c(n(n1)C)Oc2ccccc2)/C=N/OCc3ccc(cc3)C(=O)OC(C)(C)C INCHI="InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+" INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581806 SCANS=182 135.044296 3661.0 138.066193 13392.0 139.050507 2156.0 144.044495 1770.0 145.076401 1646.0 158.083801 2094.0 159.068298 2217.0 186.1026 1990.0 202.0979 2054.0 214.097595 15125.0 215.105499 14636.0 231.100494 10481.0 366.144501 31844.0 END IONS BEGIN IONS PEPMASS=256.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=imidacloprid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(ncc1CN2CCN=C2N[N+](=O)[O-])Cl INCHI="InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581807 SCANS=183 84.055603 649.0 126.010597 365.0 128.026505 570.0 146.070999 401.0 147.066605 461.0 159.079605 359.0 173.082397 735.0 174.090195 990.0 175.0979 4692.0 209.059296 5511.0 END IONS BEGIN IONS PEPMASS=321.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=iprovalicarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccc(cc1)C(C)NC(=O)[C@@H](C(C)C)NC(=O)OC(C)C INCHI="InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m1/s1" INCHIAUX=NWUWYYSKZYIQAE-BZSJEYESSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581808 SCANS=184 72.080902 2570.0 91.054703 3858.0 116.0709 7574.0 117.070503 4929.0 119.085602 45915.0 END IONS BEGIN IONS PEPMASS=222.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=methabenzthiazuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CNC(=O)N(C)c1nc2ccccc2s1 INCHI="InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)" INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581809 SCANS=185 72.045197 80.0 167.001205 40.0 177.128403 80.0 205.158493 80.0 END IONS BEGIN IONS PEPMASS=163.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=methomyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(=NOC(=O)NC)SC INCHI="InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)" INCHIAUX=UHXUZOCRWCRNSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581810 SCANS=186 51.022202 40.0 53.037701 40.0 77.0382 120.0 77.0513 80.0 79.0532 40.0 107.049004 40.0 117.071999 40.0 123.082298 40.0 163.035095 80.0 163.044495 80.0 END IONS BEGIN IONS PEPMASS=369.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=methoxyfenozide [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2cccc(c2C)OC)C INCHI="InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)" INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581811 SCANS=187 91.054199 4012.0 105.069801 2535.0 133.064896 13014.0 149.059692 42105.0 END IONS BEGIN IONS PEPMASS=220.075 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(Z)-oxamyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CNC(=O)O/N=C(/C(=O)N(C)C)\SC INCHI="InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-" INCHIAUX=KZAUOCCYDRDERY-UITAMQMPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581812 SCANS=188 72.045197 80.0 167.001205 40.0 177.128403 80.0 205.158493 80.0 END IONS BEGIN IONS PEPMASS=368.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=picoxystrobin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CO/C=C(\c1ccccc1COc2cccc(n2)C(F)(F)F)/C(=O)OC INCHI="InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+" INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581813 SCANS=189 115.054398 4925.0 117.070099 4661.0 145.064606 64276.0 205.086502 3526.0 END IONS BEGIN IONS PEPMASS=189.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=propamocarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCOC(=O)NCCCN(C)C INCHI="InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)" INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581814 SCANS=190 58.065102 1935.0 74.023804 6107.0 102.054901 8587.0 144.101898 915.0 189.160004 655.0 END IONS BEGIN IONS PEPMASS=388.106 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pyraclostrobin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COC(=O)N(c1ccccc1COc2ccn(n2)c3ccc(cc3)Cl)OC INCHI="InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3" INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581815 SCANS=191 104.049797 1653.0 105.056999 1816.0 119.036797 1893.0 120.044601 2082.0 132.044601 3713.0 133.052399 6019.0 134.060196 2696.0 149.047394 8806.0 162.055405 5479.0 163.063095 26134.0 164.070801 8565.0 194.081497 4101.0 296.05899 4151.0 END IONS BEGIN IONS PEPMASS=365.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pyridaben [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)c1ccc(cc1)CSc2cnn(c(=O)c2Cl)C(C)(C)C INCHI="InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3" INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581816 SCANS=192 119.085297 3371.0 132.093597 4276.0 147.116699 45343.0 309.082001 8136.0 END IONS BEGIN IONS PEPMASS=379.124 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pyridate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCCSC(=O)Oc1cc(nnc1c2ccccc2)Cl INCHI="InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3" INCHIAUX=JTZCTMAVMHRNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581817 SCANS=193 207.032196 5617.0 END IONS BEGIN IONS PEPMASS=322.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pyriproxyfen [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(COc1ccc(cc1)Oc2ccccc2)Oc3ccccn3 INCHI="InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3" INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581818 SCANS=194 77.038399 2679.0 78.033897 6897.0 96.044098 38496.0 119.049301 7174.0 128.062302 2997.0 129.070099 10990.0 133.064606 3812.0 134.072693 9387.0 136.076004 2292.0 141.069794 2873.0 157.064896 2393.0 185.059906 22376.0 199.075607 2622.0 227.106506 5272.0 END IONS BEGIN IONS PEPMASS=353.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tebufenozide [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C INCHI="InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)" INCHIAUX=QYPNKSZPJQQLRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581819 SCANS=195 105.07 5153.0 133.064606 54578.0 END IONS BEGIN IONS PEPMASS=202.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=thiabendazole [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc2c(c1)[nH]c(n2)c3cscn3 INCHI="InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581820 SCANS=196 65.038696 1419.0 92.0495 1179.0 131.060501 10527.0 143.060303 1236.0 175.032593 20950.0 202.043304 19416.0 END IONS BEGIN IONS PEPMASS=253.031 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(E)-thiacloprid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(ncc1CN\2CCS/C2=N/C#N)Cl INCHI="InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+" INCHIAUX=HOKKPVIRMVDYPB-GXDHUFHOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581821 SCANS=197 90.033798 1516.0 98.999702 1014.0 126.010597 16943.0 253.031204 1517.0 END IONS BEGIN IONS PEPMASS=292.027 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=thiamethoxam [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN1COCN(C1=N[N+](=O)[O-])Cc2cnc(s2)Cl INCHI="InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3" INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581822 SCANS=198 69.044899 310.0 70.995201 179.0 99.000801 159.0 108.055496 179.0 122.071503 591.0 123.079903 140.0 125.016899 279.0 131.966995 2252.0 138.013107 140.0 151.020294 299.0 152.027802 711.0 174.972702 260.0 180.046906 670.0 181.054398 2303.0 181.070999 133.0 210.057098 219.0 211.064896 2024.0 END IONS BEGIN IONS PEPMASS=355.056 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=thiodicarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C/C(=N\OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/SC INCHI="InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+" INCHIAUX=XDOTVMNBCQVZKG-MKICQXMISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581823 SCANS=199 61.011002 327.0 62.005798 383.0 72.997597 374.0 78.9673 855.0 88.021599 6522.0 107.993698 2047.0 END IONS BEGIN IONS PEPMASS=219.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=thiofanox [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)C(=NOC(=O)NC)CSC INCHI="InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)" INCHIAUX=FZSVSABTBYGOQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581824 SCANS=200 55.0583 41.0 57.069599 282.0 61.009602 80.0 76.039497 40.0 77.039703 80.0 91.053802 40.0 111.0448 40.0 119.098099 40.0 121.103798 40.0 153.072205 40.0 154.0793 80.0 155.084702 80.0 163.009003 40.0 203.1427 80.0 207.035202 120.0 219.057007 40.0 219.172195 80.0 END IONS BEGIN IONS PEPMASS=409.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=trifloxystrobin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C/C(=N\OCc1ccccc1/C(=N\OC)/C(=O)OC)/c2cccc(c2)C(F)(F)F INCHI="InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+" INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581825 SCANS=201 116.0494 10841.0 131.073196 10755.0 132.081207 5593.0 145.026001 19406.0 146.059998 4791.0 186.0522 57011.0 206.081207 7847.0 END IONS BEGIN IONS PEPMASS=268.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=diethofencarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOc1ccc(cc1OCC)NC(=O)OC(C)C INCHI="InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)" INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581826 SCANS=202 108.044098 1120.0 124.0392 14784.0 152.034103 1294.0 152.070801 8783.0 180.065201 1622.0 180.101807 3855.0 198.0755 1369.0 226.106995 2329.0 END IONS BEGIN IONS PEPMASS=302.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenoxycarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)NCCOc1ccc(cc1)Oc2ccccc2 INCHI="InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)" INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581827 SCANS=203 88.039497 11713.0 116.070999 1799.0 256.097504 1325.0 END IONS BEGIN IONS PEPMASS=230.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flonicamid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cncc(c1C(F)(F)F)C(=O)NCC#N INCHI="InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)" INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581828 SCANS=204 79.041801 189.0 98.0401 832.0 126.015404 189.0 128.030807 719.0 129.038803 481.0 135.035995 219.0 146.021698 1529.0 147.029404 451.0 148.037094 3386.0 155.041397 399.0 174.016602 2531.0 176.031998 1735.0 183.036697 1006.0 203.042999 3145.0 230.053696 1111.0 END IONS BEGIN IONS PEPMASS=355.109 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flumioxazin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 INCHI="InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2" INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581829 SCANS=205 79.054298 199.0 121.044899 189.0 148.056198 419.0 149.040298 239.0 176.050797 736.0 204.045898 399.0 259.051788 289.0 260.072815 219.0 279.076599 249.0 285.071198 222.0 285.10379 209.0 287.083099 331.0 299.083099 1302.0 307.108185 189.0 313.098694 427.0 327.078003 259.0 327.114685 1031.0 355.109802 3450.0 END IONS BEGIN IONS PEPMASS=383.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=furathiocarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C2)(C)C INCHI="InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3" INCHIAUX=HAWJXYBZNNRMNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581830 SCANS=206 125.005898 1721.0 135.080093 1392.0 149.059494 1577.0 162.067703 4093.0 164.083206 5605.0 167.052704 8852.0 177.037598 2335.0 195.047501 20505.0 252.068893 1704.0 END IONS BEGIN IONS PEPMASS=504.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=mesosulfuron-methly [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2cc(ccc2C(=O)OC)CNS(=O)(=O)C)OC INCHI="InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)" INCHIAUX=NIFKBBMCXCMCAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581831 SCANS=207 139.050507 912.0 156.077499 901.0 182.056503 14501.0 306.010712 1838.0 504.085785 1549.0 END IONS BEGIN IONS PEPMASS=214.03 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=omethoate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CNC(=O)CSP(=O)(OC)OC INCHI="InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)" INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581832 SCANS=208 61.010502 412.0 78.994598 1059.0 109.004997 3402.0 124.982201 7326.0 154.992706 2292.0 182.988098 595.0 END IONS BEGIN IONS PEPMASS=329.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pencycuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(cc1)NC(=O)N(Cc2ccc(cc2)Cl)C3CCCC3 INCHI="InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)" INCHIAUX=OGYFATSSENRIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581833 SCANS=209 125.015099 37291.0 329.141998 2695.0 END IONS BEGIN IONS PEPMASS=318.002 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=phosmet [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O INCHI="InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581834 SCANS=210 133.028107 854.0 160.039505 3939.0 END IONS BEGIN IONS PEPMASS=210.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=propoxur [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)Oc1ccccc1OC(=O)NC INCHI="InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)" INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581835 SCANS=211 58.028999 856.0 65.038597 3568.0 93.0336 4613.0 111.044296 3728.0 END IONS BEGIN IONS PEPMASS=200.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pyrimethanil [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(nc(n1)Nc2ccccc2)C INCHI="InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)" INCHIAUX=ZLIBICFPKPWGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581836 SCANS=212 77.038696 1576.0 80.049599 2227.0 82.0653 3367.0 107.0606 4862.0 143.060806 1711.0 168.068497 4264.0 181.076401 2473.0 182.084396 4149.0 183.092102 5539.0 200.118301 21193.0 END IONS BEGIN IONS PEPMASS=202.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=carbaryl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CNC(=O)Oc1cccc2c1cccc2 INCHI="InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)" INCHIAUX=CVXBEEMKQHEXEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581837 SCANS=213 55.054401 925.0 56.057499 670.0 83.048599 323.0 91.0541 415.0 102.063202 575.0 112.0476 319.0 115.054497 1383.0 117.070099 2291.0 126.046501 649.0 127.054497 6184.0 145.065201 4251.0 155.061295 326.0 END IONS BEGIN IONS PEPMASS=371.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=spiromesifen [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(c(c(c1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C INCHI="InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3" INCHIAUX=GOLXNESZZPUPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581838 SCANS=214 67.054298 760.0 131.086105 1370.0 133.100906 584.0 145.102005 523.0 147.081299 619.0 157.102295 943.0 159.0811 1145.0 161.096893 1151.0 169.100906 816.0 187.076004 2698.0 194.1091 446.0 199.148605 1008.0 209.133102 1620.0 227.143799 1511.0 255.138504 4959.0 273.1492 7463.0 END IONS BEGIN IONS PEPMASS=374.196 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=spirotetramat [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)c3c(ccc(c3)C)C INCHI="InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+" INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581839 SCANS=215 117.069801 1110.0 119.0858 726.0 143.086105 867.0 145.101395 1638.0 155.085495 959.0 173.059998 1071.0 173.095993 814.0 197.132797 828.0 216.102203 13180.0 244.133606 4527.0 253.122803 932.0 270.1492 8576.0 298.180298 4990.0 302.175598 10053.0 330.207001 4546.0 374.196899 756.0 END IONS BEGIN IONS PEPMASS=386.989 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=sulfentrazone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1nn(c(=O)n1C(F)F)c2cc(c(cc2Cl)Cl)NS(=O)(=O)C INCHI="InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3" INCHIAUX=OORLZFUTLGXMEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581840 SCANS=216 136.990402 562.0 139.005997 159.0 145.956696 523.0 172.967102 199.0 173.974792 159.0 178.016998 653.0 186.983002 359.0 198.946396 441.0 213.994507 280.0 223.035599 199.0 232.009995 319.0 245.9646 239.0 258.006805 199.0 271.020691 405.0 272.027802 170.0 273.035614 1142.0 273.062103 173.0 279.985992 699.0 286.990906 212.0 306.996704 2801.0 307.019806 220.0 308.003906 834.0 336.993713 159.0 366.985291 362.0 386.989502 1578.0 END IONS BEGIN IONS PEPMASS=296.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=triadimenol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)C(C(n1cncn1)Oc2ccc(cc2)Cl)O INCHI="InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3" INCHIAUX=BAZVSMNPJJMILC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581841 SCANS=217 70.040001 5924.0 END IONS BEGIN IONS PEPMASS=256.93 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=trichlorfon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COP(=O)(C(C(Cl)(Cl)Cl)O)OC INCHI="InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" INCHIAUX=NFACJZMKEDPNKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581842 SCANS=218 78.9944 508.0 82.944801 169.0 109.005096 2035.0 127.015503 179.0 220.953506 130.0 END IONS BEGIN IONS PEPMASS=230.117 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=trietazine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCNc1nc(nc(n1)Cl)N(CC)CC INCHI="InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)" INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581843 SCANS=219 61.979401 1651.0 68.024498 3112.0 71.060402 6804.0 96.056 3373.0 99.091904 10073.0 104.001198 6467.0 124.087097 6011.0 132.0327 11007.0 166.108795 1178.0 174.054504 2710.0 194.140396 1582.0 202.085693 11611.0 230.116699 15603.0 END IONS BEGIN IONS PEPMASS=194.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="2,3,5-trimethylphenyl methylcarbamate" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(c(c(c1)OC(=O)NC)C)C INCHI="InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)" INCHIAUX=NYOKZHDTNBDPOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581844 SCANS=220 67.054398 1075.0 77.038498 956.0 79.053596 466.0 81.069504 491.0 91.054199 800.0 107.049103 2798.0 109.1008 2377.0 119.085602 907.0 121.064903 1703.0 122.072601 7845.0 137.096298 8835.0 END IONS BEGIN IONS PEPMASS=466.997 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=temephos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC INCHI="InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" INCHIAUX=WWJZWCUNLNYYAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581845 SCANS=221 124.9823 4265.0 124.9981 242.0 140.959 736.0 154.998703 1144.0 200.0298 279.0 248.981003 1016.0 279.993988 239.0 280.979797 399.0 325.013214 319.0 341.007111 2870.0 356.973785 363.0 357.036987 517.0 357.985504 319.0 387.979004 239.0 404.977509 1329.0 418.99411 3303.0 434.972504 522.0 466.996307 1060.0 END IONS BEGIN IONS PEPMASS=364.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=benzoximate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCO/N=C(\c1c(ccc(c1OC)Cl)OC)/OC(=O)c2ccccc2 INCHI="InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3" INCHIAUX=BZMIHNKNQJJVRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581846 SCANS=222 77.038498 2110.0 105.0336 6643.0 140.973694 1692.0 183.992203 5300.0 199.015594 14330.0 END IONS BEGIN IONS PEPMASS=453.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=bispyribac-sodium [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=COc1cc(nc(n1)Oc2cccc(c2C(=O)[O-])Oc3nc(cc(n3)OC)OC)OC.[Na+] INCHI="InChI=1S/C19H18N4O8.Na/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;/h5-9H,1-4H3,(H,24,25);/q;+1/p-1" INCHIAUX=FUHMZYWBSHTEDZ-UHFFFAOYSA-M PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581847 SCANS=223 179.042801 159.0 297.019501 42.0 297.049011 742.0 297.068604 81.0 453.096497 80.0 453.109406 159.0 END IONS BEGIN IONS PEPMASS=213.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=chlorotoluron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccc(cc1Cl)NC(=O)N(C)C INCHI="InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)" INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581848 SCANS=224 72.044296 12184.0 140.026199 1212.0 END IONS BEGIN IONS PEPMASS=291.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=chloroxuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C)C(=O)Nc1ccc(cc1)Oc2ccc(cc2)Cl INCHI="InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)" INCHIAUX=IVUXTESCPZUGJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581849 SCANS=225 72.044296 13728.0 164.094406 701.0 218.036896 1513.0 291.089691 2375.0 END IONS BEGIN IONS PEPMASS=199.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Cycluron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C)C(=O)NC1CCCCCCC1 INCHI="InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)" INCHIAUX=DQZCVNGCTZLGAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581850 SCANS=226 55.055199 20.0 67.054802 40.0 69.070396 20.0 72.938301 20.0 83.0821 20.0 109.098297 20.0 114.108704 20.0 120.9543 40.0 138.962906 20.0 138.975494 20.0 156.177002 20.0 198.171997 20.0 END IONS BEGIN IONS PEPMASS=203.114 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=dinotefuran [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN/C(=N/[N+](=O)[O-])/NCC1CCOC1 INCHI="InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)" INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581851 SCANS=227 55.054501 120.0 56.0364 80.0 56.049999 80.0 56.057201 80.0 57.044701 120.0 58.052502 617.0 58.060398 41.0 58.064999 80.0 59.059898 60.0 70.0513 40.0 70.065102 40.0 72.044098 281.0 72.053596 60.0 72.0812 60.0 73.0634 499.0 74.071098 102.0 83.0597 60.0 85.054001 40.0 87.070297 41.0 87.079498 471.0 98.070602 80.0 100.0868 385.0 100.095901 81.0 101.093697 40.0 112.087402 261.0 113.094902 140.0 114.102798 386.0 114.116402 40.0 123.012901 40.0 128.118301 120.0 129.089905 319.0 141.102798 40.0 END IONS BEGIN IONS PEPMASS=224.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=dioxacarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CNC(=O)Oc1ccccc1C2OCCO2 INCHI="InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)" INCHIAUX=SDKQRNRRDYRQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581852 SCANS=228 77.038902 2427.0 95.049301 2976.0 123.044296 5100.0 167.069305 327.0 END IONS BEGIN IONS PEPMASS=165.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fenuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C)C(=O)Nc1ccccc1 INCHI="InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)" INCHIAUX=XXOYNJXVWVNOOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581853 SCANS=229 72.044403 19460.0 77.038597 1304.0 END IONS BEGIN IONS PEPMASS=683.031 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flubendiamide [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(ccc1NC(=O)c2cccc(c2C(=O)NC(C)(C)CS(=O)(=O)C)I)C(C(F)(F)F)(C(F)(F)F)F INCHI="InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)" INCHIAUX=ZGNITFSDLCMLGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581854 SCANS=230 152.073593 491.0 255.926697 688.0 273.936493 7579.0 407.976807 3719.0 END IONS BEGIN IONS PEPMASS=248.059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Forchlorfenuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl INCHI="InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)" INCHIAUX=GPXLRLUVLMHHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581855 SCANS=231 93.0448 6636.0 129.0215 29286.0 155.001205 5281.0 END IONS BEGIN IONS PEPMASS=302.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=furalaxyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cccc(c1N(C(C)C(=O)OC)C(=O)c2ccco2)C INCHI="InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3" INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581856 SCANS=232 95.012398 32483.0 242.117004 12985.0 270.111786 1632.0 END IONS BEGIN IONS PEPMASS=460.989 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=hexaflumuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OC(C(F)F)(F)F)Cl)F INCHI="InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)" INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581857 SCANS=233 141.015106 1961.0 158.041595 3341.0 END IONS BEGIN IONS PEPMASS=495.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=hydramethylnon [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1(CNC(=NN=C(/C=C/c2ccc(cc2)C(F)(F)F)/C=C/c3ccc(cc3)C(F)(F)F)NC1)C INCHI="InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)" INCHIAUX=IQVNEKKDSLOHHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581858 SCANS=234 128.1185 2599.0 171.042297 2593.0 323.148102 18478.0 368.087494 4750.0 495.197296 49841.0 END IONS BEGIN IONS PEPMASS=226.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=methiocarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(cc(c1SC)C)OC(=O)NC INCHI="InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)" INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581859 SCANS=235 77.038498 2783.0 91.054497 2477.0 93.070198 2285.0 107.049202 1989.0 121.064903 9944.0 122.0728 4254.0 169.068695 2776.0 END IONS BEGIN IONS PEPMASS=272.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Methoprotryne [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)Nc1nc(nc(n1)SC)NCCCOC INCHI="InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)" INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581860 SCANS=236 116.027802 1476.0 125.082497 6530.0 170.0495 28190.0 198.080994 25670.0 212.096802 4866.0 230.107697 5363.0 240.127899 13022.0 272.1539 11084.0 END IONS BEGIN IONS PEPMASS=640.384 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=moxidectin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C INCHI="InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1" INCHIAUX=YZBLFMPOMVTDJY-LSGXYNIPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581861 SCANS=237 55.054199 120.0 81.069397 199.0 98.059998 649.0 105.069397 179.0 107.085403 319.0 108.081902 120.0 109.0653 140.0 109.101501 120.0 110.059998 140.0 120.080704 159.0 121.065002 179.0 121.088799 120.0 122.096199 321.0 124.0756 259.0 128.061905 179.0 128.070404 179.0 129.070297 140.0 131.085602 199.0 133.064499 159.0 133.101593 120.0 134.096603 120.0 135.080505 120.0 136.075607 199.0 143.085403 401.0 145.065308 717.0 145.102097 300.0 147.080505 179.0 147.117905 199.0 148.076004 461.0 150.091705 585.0 152.106094 159.0 156.093994 120.0 159.080795 219.0 159.116699 159.0 162.091705 299.0 164.143799 505.0 166.077805 120.0 166.159195 526.0 169.101105 120.0 171.080704 319.0 171.116898 846.0 183.116394 140.0 185.132401 120.0 196.169098 219.0 197.095596 140.0 197.133499 140.0 199.112198 2345.0 204.138504 140.0 211.112595 120.0 217.121902 199.0 218.154099 1074.0 219.162399 259.0 223.111298 120.0 243.102203 120.0 251.143402 120.0 253.158997 120.0 272.200287 179.0 279.175415 120.0 416.259094 1412.0 418.274689 766.0 434.270294 657.0 435.277191 325.0 436.285492 691.0 448.284698 932.0 460.248596 120.0 466.294708 401.0 478.258698 1381.0 479.268494 120.0 480.273193 159.0 496.270111 871.0 497.277496 295.0 498.286102 1546.0 510.285614 299.0 528.295898 1107.0 END IONS BEGIN IONS PEPMASS=271.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(E)-nitenpyram [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCN(Cc1ccc(nc1)Cl)/C(=C/[N+](=O)[O-])/NC INCHI="InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+" INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581862 SCANS=238 56.0494 2623.0 57.056999 179.0 58.064999 199.0 86.084503 179.0 99.091698 550.0 126.011002 550.0 141.020599 140.0 160.087402 179.0 169.052505 526.0 179.037094 179.0 188.118896 140.0 190.134003 259.0 193.053299 219.0 194.060303 239.0 195.068298 221.0 196.063797 770.0 210.080704 319.0 224.095001 659.0 225.103195 330.0 237.090103 339.0 END IONS BEGIN IONS PEPMASS=208.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Promecarb [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(cc(c1)OC(=O)NC)C(C)C INCHI="InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)" INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581863 SCANS=239 65.039001 631.0 81.07 742.0 91.054199 4185.0 94.041199 1310.0 107.049202 624.0 109.064598 10689.0 151.111496 991.0 END IONS BEGIN IONS PEPMASS=218.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=pymetrozine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1=NNC(=O)N(C1)/N=C/c2cccnc2 INCHI="InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+" INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581864 SCANS=240 78.033699 521.0 79.041901 404.0 105.0448 7400.0 218.104202 488.0 END IONS BEGIN IONS PEPMASS=218.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Pyracarbolid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1=C(CCCO1)C(=O)Nc2ccccc2 INCHI="InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)" INCHIAUX=YPCALTGLHFLNGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581865 SCANS=241 55.017799 3341.0 83.049103 1701.0 97.028503 5419.0 107.0494 2125.0 125.059601 26453.0 218.117401 2112.0 END IONS BEGIN IONS PEPMASS=222.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=quinmerac [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc2ccc(c(c2nc1)C(=O)O)Cl INCHI="InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)" INCHIAUX=ALZOLUNSQWINIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581866 SCANS=242 140.049606 3596.0 141.057297 5023.0 149.015305 4067.0 176.026199 3496.0 204.021301 13570.0 END IONS BEGIN IONS PEPMASS=395.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=rotenone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1 INCHI="InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1" INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581867 SCANS=243 124.051804 575.0 135.044205 571.0 137.060104 569.0 139.075699 2269.0 147.044296 975.0 147.080307 1062.0 151.075699 1137.0 161.023193 530.0 161.059296 807.0 167.070602 2334.0 177.054993 1015.0 179.070496 3095.0 189.091095 2325.0 191.070496 3540.0 192.078293 8214.0 193.086395 1095.0 195.0811 2593.0 198.068405 1519.0 203.070602 5018.0 213.091202 10042.0 219.065094 558.0 241.086395 2203.0 367.15451 1213.0 395.148804 6762.0 END IONS BEGIN IONS PEPMASS=226.166 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(R)-secbumeton [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC[C@@H](C)Nc1nc(nc(n1)OC)NCC INCHI="InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/t7-/m1/s1" INCHIAUX=ZJMZZNVGNSWOOM-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581868 SCANS=244 57.044701 2400.0 58.029099 930.0 68.0243 2826.0 69.008499 2972.0 71.060402 1406.0 75.055397 2296.0 85.076401 1340.0 86.034897 2213.0 96.055801 1971.0 97.039902 1571.0 100.050797 4937.0 114.066498 2981.0 128.081894 2151.0 142.072495 5033.0 170.103699 17184.0 226.166306 8181.0 END IONS BEGIN IONS PEPMASS=732.468 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=spinosyn A [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C INCHI="InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1" INCHIAUX=SRJQTHAZUNRMPR-UYQKXTDMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581869 SCANS=245 142.122803 15795.0 732.466797 8493.0 END IONS BEGIN IONS PEPMASS=229.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tebuthiuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)c1nnc(s1)N(C)C(=O)NC INCHI="InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)" INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581870 SCANS=246 57.0448 2012.0 62.006001 3251.0 74.006104 2227.0 89.016899 2745.0 116.028 10507.0 142.043396 1724.0 157.067093 5010.0 172.090302 27062.0 229.112106 3323.0 END IONS BEGIN IONS PEPMASS=221.049 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Thidiazuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(cc1)NC(=O)Nc2cnns2 INCHI="InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)" INCHIAUX=HFCYZXMHUIHAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581871 SCANS=247 77.038597 334.0 94.065002 422.0 102.0121 4907.0 127.991302 1307.0 221.049194 369.0 END IONS BEGIN IONS PEPMASS=223.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=mexacarbate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(cc(c1N(C)C)C)OC(=O)NC INCHI="InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)" INCHIAUX=YNEVBPNZHBAYOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581872 SCANS=248 134.072906 1548.0 136.075897 14083.0 151.099197 30137.0 166.122803 8241.0 END IONS BEGIN IONS PEPMASS=356.127 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=beflubutamid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(C(=O)NCc1ccccc1)Oc2ccc(c(c2)C(F)(F)F)F INCHI="InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)" INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581873 SCANS=249 91.054001 21339.0 162.091293 1372.0 356.126801 1202.0 END IONS BEGIN IONS PEPMASS=222.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=carbofuran [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1(Cc2cccc(c2O1)OC(=O)NC)C INCHI="InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)" INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581874 SCANS=250 55.054401 1946.0 77.0382 1133.0 91.054199 1253.0 123.043999 21186.0 137.059494 1995.0 165.091003 4063.0 END IONS BEGIN IONS PEPMASS=240.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=clomazone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC1(CON(C1=O)Cc2ccccc2Cl)C INCHI="InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3" INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581875 SCANS=251 125.015297 37375.0 END IONS BEGIN IONS PEPMASS=226.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cyprodinil [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1cc(nc(n1)Nc2ccccc2)C3CC3 INCHI="InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)" INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581876 SCANS=252 65.038498 1488.0 77.038498 1632.0 79.054298 1591.0 91.054298 2138.0 92.0494 1969.0 93.057098 4151.0 106.0653 1540.0 108.080498 2412.0 118.0532 1741.0 119.0606 1968.0 131.060501 1887.0 133.076401 2792.0 144.0811 2815.0 184.086899 2615.0 194.083893 1619.0 210.102707 4587.0 226.133606 29205.0 END IONS BEGIN IONS PEPMASS=301.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=desmedipham [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOC(=O)Nc1cccc(c1)OC(=O)Nc2ccccc2 INCHI="InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)" INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581877 SCANS=253 93.0336 898.0 108.044296 1608.0 136.039307 12226.0 154.049805 2997.0 182.081207 1240.0 END IONS BEGIN IONS PEPMASS=230.007 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=dimethoate [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CNC(=O)CSP(=S)(OC)OC INCHI="InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)" INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581878 SCANS=254 78.994003 1289.0 88.021599 852.0 124.982201 8755.0 156.955002 1353.0 170.970001 1746.0 198.964401 611.0 END IONS BEGIN IONS PEPMASS=265.042 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=Ethidimuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC INCHI="InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)" INCHIAUX=KCOCSOWTADCKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581879 SCANS=255 55.029701 199.0 56.0369 657.0 57.044899 1178.0 59.990299 259.0 74.005997 796.0 87.001404 199.0 95.0168 219.0 114.012398 1247.0 116.028 512.0 161.979507 1785.0 208.021301 3316.0 265.042908 179.0 END IONS BEGIN IONS PEPMASS=218.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=ethoxyquin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCOc1ccc2c(c1)C(=CC(N2)(C)C)C INCHI="InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3" INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581880 SCANS=256 55.053699 239.0 106.065002 304.0 116.0494 339.0 120.080597 324.0 122.060097 259.0 130.065399 532.0 131.072403 379.0 132.080902 319.0 133.052597 1398.0 134.059998 1152.0 146.060196 1499.0 146.095901 602.0 147.0681 779.0 148.076096 1745.0 158.0961 721.0 159.068207 379.0 160.076004 2376.0 161.083893 447.0 162.0914 689.0 172.111404 279.0 173.120193 319.0 174.091705 3034.0 175.098495 782.0 176.107101 1019.0 188.107193 1702.0 189.1147 714.0 190.122696 1929.0 202.123001 1896.0 203.128601 492.0 218.154205 4384.0 END IONS BEGIN IONS PEPMASS=464.959 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fluazinam [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1c(cnc(c1Cl)Nc2c(cc(c(c2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F INCHI="InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)" INCHIAUX=UZCGKGPEKUCDTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581881 SCANS=257 372.973206 19405.0 464.95929 3437.0 END IONS BEGIN IONS PEPMASS=326.052 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flumetsulam [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc3c(cccc3F)F INCHI="InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3" INCHIAUX=RXCPQSJAVKGONC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581882 SCANS=258 128.030807 993.0 129.038498 15720.0 144.025604 846.0 262.089691 1101.0 326.051788 2427.0 END IONS BEGIN IONS PEPMASS=233.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fluometuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C)C(=O)Nc1cccc(c1)C(F)(F)F INCHI="InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)" INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581883 SCANS=259 72.044296 17868.0 160.037003 1183.0 233.0896 1871.0 END IONS BEGIN IONS PEPMASS=459.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=fluoxastrobin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CO/N=C(\c1ccccc1Oc2c(c(ncn2)Oc3ccccc3Cl)F)/C4=NOCCO4 INCHI="InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+" INCHIAUX=UFEODZBUAFNAEU-NLRVBDNBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581884 SCANS=260 120.0448 738.0 138.010605 1879.0 145.039703 2724.0 146.023895 1191.0 150.034607 832.0 175.030197 1050.0 178.029404 1641.0 179.0009 963.0 188.038193 7157.0 205.040802 1016.0 230.036301 1320.0 231.020493 850.0 246.030106 1150.0 306.067688 2829.0 315.0336 989.0 340.02951 1123.0 342.044403 922.0 367.039307 3154.0 383.035095 2071.0 427.060211 14584.0 459.086304 3455.0 END IONS BEGIN IONS PEPMASS=302.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=flutriafol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=c1ccc(c(c1)C(Cn2cncn2)(c3ccc(cc3)F)O)F INCHI="InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2" INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581885 SCANS=261 70.039902 21888.0 109.044701 3186.0 123.024101 10139.0 233.077606 1697.0 302.110199 1154.0 END IONS BEGIN IONS PEPMASS=331.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=halofenozide [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(C)(C)N(C(=O)c1ccccc1)NC(=O)c2ccc(cc2)Cl INCHI="InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)" INCHIAUX=CNKHSLKYRMDDNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581886 SCANS=262 77.0382 1193.0 98.984596 1228.0 105.033699 5366.0 138.9944 2239.0 END IONS BEGIN IONS PEPMASS=435.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=halosulfuron-methyl [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=Cn1c(c(c(n1)Cl)C(=O)OC)S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC INCHI="InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)" INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581887 SCANS=263 139.050201 2374.0 182.056107 30275.0 END IONS BEGIN IONS PEPMASS=241.029 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=methacrifos [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C/C(=C\OP(=S)(OC)OC)/C(=O)OC INCHI="InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+" INCHIAUX=NTAHCMPOMKHKEU-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581888 SCANS=264 78.994202 526.0 109.004601 436.0 124.982101 2959.0 131.016495 159.0 209.003403 306.0 END IONS BEGIN IONS PEPMASS=259.008 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=metobromuron [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CN(C(=O)Nc1ccc(cc1)Br)OC INCHI="InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" INCHIAUX=WLFDQEVORAMCIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581889 SCANS=265 62.060001 425.0 91.041603 1477.0 119.059998 1094.0 142.949203 981.0 147.055298 683.0 148.063095 2605.0 169.960297 5450.0 170.968307 2173.0 226.9823 509.0 259.008301 344.0 END IONS BEGIN IONS PEPMASS=385.346 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="cholesta-5,7-dien-3beta-ol" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI="InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1" INCHIAUX=UCTLRSWJYQTBFZ-DDPQNLDTSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581890 SCANS=266 55.053699 1455.0 57.069698 1456.0 67.0541 1344.0 69.069801 2146.0 79.054497 1020.0 81.07 3513.0 83.085403 1966.0 91.0541 1797.0 93.069504 1724.0 95.085403 5339.0 97.100601 1199.0 105.069603 2928.0 107.085602 2127.0 109.101097 2440.0 111.116699 868.0 117.069801 1835.0 119.085602 3654.0 121.100998 1895.0 123.116501 1953.0 128.062195 987.0 129.069595 1567.0 131.085403 3951.0 133.101105 5690.0 135.116699 2764.0 137.132507 886.0 143.085403 2139.0 144.093201 1199.0 145.100906 7162.0 147.116898 5620.0 149.132294 2520.0 151.147797 980.0 157.1008 2569.0 159.116699 17293.0 161.132507 7440.0 163.111603 1065.0 163.148697 952.0 171.116806 2155.0 173.132599 6656.0 175.148193 2403.0 177.127106 2843.0 185.132294 2978.0 187.147705 2992.0 189.164703 1045.0 191.142197 1061.0 193.195007 1229.0 199.1483 5013.0 201.163895 2122.0 205.195007 1833.0 207.210999 982.0 213.163895 5084.0 215.179001 1593.0 219.210205 1578.0 227.179398 1653.0 233.226395 1018.0 241.194397 2853.0 255.210693 4046.0 259.241211 1141.0 325.28891 1741.0 367.3349 11577.0 385.345612 4920.0 END IONS BEGIN IONS PEPMASS=393.3 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=deoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 INCHI="InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1" INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581891 SCANS=267 81.069702 739.0 93.069504 615.0 95.085899 628.0 105.070198 805.0 107.085197 643.0 109.101303 386.0 119.085297 407.0 121.101196 576.0 133.101593 700.0 135.0802 207.0 135.116699 1046.0 145.1017 524.0 147.116699 658.0 149.132401 1096.0 159.117294 438.0 161.132202 699.0 163.147797 531.0 173.132004 400.0 175.147507 831.0 177.126907 279.0 177.162506 239.0 181.122192 239.0 187.148895 239.0 189.163101 404.0 193.121994 239.0 195.137207 603.0 201.163406 323.0 203.179199 359.0 209.153198 239.0 215.179901 1090.0 221.1539 654.0 229.194702 444.0 235.1689 319.0 243.210403 527.0 247.1689 659.0 249.184601 281.0 261.185791 361.0 275.200104 486.0 321.256012 814.0 339.269104 860.0 357.27829 4094.0 END IONS BEGIN IONS PEPMASS=399.362 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=brassicasterol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H] INCHI="InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1" INCHIAUX=OILXMJHPFNGGTO-ZAUYPBDWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581892 SCANS=268 55.053501 80.0 57.069199 120.0 71.086502 80.0 81.070503 120.0 91.053299 120.0 93.069504 120.0 95.086899 199.0 107.086304 120.0 109.102699 80.0 111.116203 80.0 117.07 80.0 119.0849 120.0 121.1008 120.0 123.117104 80.0 128.064301 80.0 129.070206 80.0 131.085007 319.0 133.100204 199.0 135.079895 159.0 135.116501 120.0 143.0849 120.0 145.101196 399.0 147.117493 199.0 149.131897 80.0 151.148605 80.0 157.102203 120.0 159.116501 492.0 159.130798 82.0 161.132095 201.0 161.149399 120.0 163.148895 159.0 169.101501 80.0 171.118393 120.0 173.132996 120.0 175.151398 80.0 177.125504 159.0 185.132996 239.0 187.147797 120.0 199.148193 279.0 200.152695 80.0 201.1651 159.0 207.211807 120.0 213.165207 159.0 219.210007 80.0 227.179993 80.0 229.156097 80.0 233.2267 159.0 241.195297 80.0 255.210999 199.0 273.219696 80.0 339.305115 279.0 341.284485 80.0 381.310791 202.0 381.323212 43.0 381.35199 843.0 381.373596 127.0 381.389496 85.0 399.282501 80.0 399.309204 80.0 399.324707 202.0 399.360992 574.0 END IONS BEGIN IONS PEPMASS=401.341 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=7alpha-hydroxycholest-4-en-3-one [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI="InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1" INCHIAUX=IOIZWEJGGCZDOL-RQDYSCIWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581893 SCANS=269 55.0546 3357.0 57.070099 6264.0 67.054497 3134.0 69.070099 6249.0 71.085602 6394.0 79.054398 2964.0 81.07 8232.0 83.049599 3550.0 83.085602 3658.0 93.07 4136.0 95.085602 13887.0 97.064697 35457.0 105.070099 3949.0 107.049202 3438.0 107.0858 3541.0 109.065102 6817.0 109.101196 2741.0 111.117104 3098.0 119.085602 9219.0 121.065102 14752.0 123.080597 4600.0 123.116798 5492.0 125.059898 8984.0 131.085907 6596.0 133.101395 12702.0 135.080704 4570.0 135.117294 8749.0 137.132599 3538.0 143.085907 4418.0 145.101395 8943.0 147.080597 2830.0 147.117004 10294.0 149.0961 24261.0 149.132797 2682.0 157.101501 6508.0 159.117004 16193.0 161.096405 6806.0 161.132797 4227.0 163.111893 8533.0 169.101105 2829.0 171.117004 6783.0 173.132706 6707.0 175.112106 8885.0 175.148102 3369.0 177.127304 52491.0 183.116898 2991.0 185.132996 5991.0 187.148407 4700.0 189.127899 5194.0 191.143402 4162.0 193.195404 4523.0 197.132904 3878.0 199.148697 6294.0 201.127701 3292.0 203.1436 6128.0 205.195496 4089.0 207.210999 7242.0 211.148605 4153.0 213.164398 4880.0 215.143494 11073.0 217.159103 4860.0 219.211502 4308.0 225.164597 2802.0 229.159103 10795.0 231.1745 2724.0 239.179306 4951.0 243.174698 4208.0 247.242493 2632.0 253.195801 5792.0 257.190399 8738.0 259.242798 4099.0 271.205811 8359.0 287.27359 6329.0 325.289215 5654.0 365.320099 15817.0 383.3302 34854.0 401.341187 16687.0 END IONS BEGIN IONS PEPMASS=409.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=allocholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C 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=BHQCQFFYRZLCQQ-PGHAKIONSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581894 SCANS=270 79.054802 240.0 91.054298 283.0 93.069603 410.0 95.085098 368.0 105.069901 1001.0 107.085701 642.0 109.100601 244.0 119.085701 792.0 121.101799 408.0 131.085602 693.0 133.101898 939.0 135.117493 445.0 143.085205 242.0 145.101196 1049.0 147.116699 1582.0 157.100998 728.0 159.116806 1434.0 161.132401 803.0 167.107101 240.0 169.102295 320.0 171.117004 487.0 173.133102 572.0 175.149094 320.0 177.127396 240.0 181.121902 240.0 183.117599 403.0 185.132904 838.0 187.148407 365.0 189.128799 240.0 197.132202 240.0 199.148407 670.0 201.163498 320.0 207.137802 530.0 209.131805 280.0 211.148407 745.0 213.164093 1353.0 215.178604 240.0 221.154205 280.0 223.168793 288.0 225.1642 365.0 227.144196 320.0 227.179398 365.0 229.159805 320.0 231.174393 721.0 235.169006 280.0 241.194901 360.0 245.154007 536.0 247.169601 1291.0 259.168396 412.0 261.185486 739.0 273.185699 360.0 319.242798 483.0 337.252686 799.0 355.263611 4241.0 373.273407 2089.0 END IONS BEGIN IONS PEPMASS=415.321 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=diosgenin [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 INCHI="InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" INCHIAUX=WQLVFSAGQJTQCK-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581895 SCANS=271 69.069901 14491.0 97.064796 5640.0 107.085701 6578.0 109.101303 7462.0 119.085899 3564.0 121.101303 16256.0 129.070297 3478.0 131.085999 7579.0 133.101395 14647.0 135.117294 3754.0 142.078003 4444.0 143.085907 6100.0 145.101501 13559.0 147.117096 19951.0 151.112396 3715.0 157.101105 41795.0 159.116898 25068.0 171.117096 11934.0 173.132797 6766.0 175.112396 11171.0 183.117493 5935.0 185.132797 4583.0 197.132904 10927.0 211.148605 8685.0 224.156097 3395.0 225.1642 5976.0 253.194794 63448.0 271.205597 44179.0 283.242493 6141.0 415.320099 11713.0 END IONS BEGIN IONS PEPMASS=431.316 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=7alpha-hydroxy-3-oxo-4-cholestenoic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C INCHI="InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1" INCHIAUX=SATGKQGFUDXGAX-MYWFJNCASA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581896 SCANS=272 55.0546 2684.0 67.054497 2662.0 69.070198 3539.0 79.054398 2942.0 81.070099 7474.0 83.0495 4596.0 91.054497 2951.0 93.070099 4409.0 95.085701 9741.0 97.064796 36234.0 105.070297 3287.0 107.0495 2740.0 107.085701 4772.0 109.065102 6434.0 109.1017 4231.0 119.0858 7293.0 121.065002 12739.0 121.101501 4398.0 123.080803 4909.0 123.117302 3306.0 125.059998 7516.0 125.096298 2453.0 129.069794 2140.0 131.085693 7402.0 133.101196 10973.0 135.0811 2974.0 135.117004 7057.0 137.096405 2646.0 143.085999 4487.0 145.101395 10671.0 147.0811 3340.0 147.116806 9465.0 149.096207 17571.0 149.132004 2270.0 151.112106 2603.0 155.0858 2701.0 157.101303 8020.0 159.117004 13201.0 161.096603 5572.0 161.132599 5574.0 163.112106 8785.0 163.147995 2405.0 169.101395 2745.0 171.117203 8605.0 173.096207 3256.0 173.132401 8640.0 175.111801 10569.0 175.147995 2453.0 177.127304 39373.0 183.117096 4351.0 185.132904 5776.0 187.111893 2014.0 187.147995 5751.0 189.127502 4996.0 189.163605 2030.0 191.1436 3442.0 191.179993 3312.0 197.132904 4349.0 199.148697 5649.0 201.127502 3647.0 201.163895 7252.0 203.143906 2670.0 209.132797 2322.0 211.148804 6568.0 213.163895 4164.0 215.143204 8237.0 217.1595 2960.0 219.175003 3665.0 223.1698 2798.0 225.164307 3666.0 227.143494 3595.0 229.159103 6761.0 231.174805 2035.0 235.169205 2849.0 237.185196 3764.0 239.179596 3732.0 241.158997 3103.0 243.174805 4580.0 251.180298 5021.0 253.195602 4667.0 255.174606 4410.0 257.190887 2258.0 267.174591 2963.0 269.189911 21601.0 271.205994 6581.0 277.216003 2821.0 279.211304 3878.0 281.226715 1977.0 283.206512 2398.0 285.222198 1978.0 295.206299 2453.0 297.22171 14010.0 299.237701 3025.0 309.258606 2227.0 317.248108 5774.0 337.254089 2269.0 349.289886 3093.0 355.263794 4416.0 367.299011 25140.0 377.283813 17779.0 395.293915 30413.0 413.304688 17489.0 431.315491 14081.0 END IONS BEGIN IONS PEPMASS=450.321 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=glycochenodeoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O INCHI="InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1" INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581897 SCANS=273 67.054199 1677.0 76.039299 11358.0 81.07 2953.0 85.064796 2279.0 93.07 2292.0 95.085403 2749.0 105.069901 1956.0 107.085701 3421.0 109.101097 2524.0 119.085602 3363.0 121.101196 4748.0 131.085205 3102.0 133.101105 7304.0 135.116699 7296.0 143.085602 1945.0 145.101105 5325.0 147.116898 8267.0 149.095993 1792.0 149.132401 7991.0 156.065796 1961.0 157.100998 2558.0 158.081207 15291.0 159.116898 6610.0 161.132401 10336.0 163.111893 4814.0 163.147903 1752.0 171.117203 2749.0 172.097107 1872.0 173.132797 3241.0 175.111404 2153.0 175.147995 13452.0 177.127594 6827.0 183.117096 1689.0 185.132797 4445.0 187.147797 4571.0 189.127304 2668.0 189.163605 6609.0 191.143494 2227.0 197.132706 3028.0 199.148102 6341.0 201.163696 22326.0 203.143005 2409.0 203.179306 2616.0 211.147903 6945.0 212.128601 2124.0 213.163406 5314.0 215.179199 15021.0 217.158905 2330.0 224.128403 2354.0 225.164093 4651.0 226.144196 1612.0 227.179306 4789.0 229.158798 4120.0 229.194702 2197.0 231.174393 2193.0 238.1436 5482.0 239.179306 3783.0 240.159393 1711.0 241.195297 2750.0 243.174103 2415.0 243.210999 2862.0 250.144104 2742.0 252.159302 6084.0 254.202698 2951.0 257.190491 3132.0 264.159302 3684.0 265.195099 3021.0 266.175201 2399.0 278.175507 2940.0 279.21109 2281.0 292.191498 2356.0 297.257599 2414.0 304.191193 3513.0 306.20639 2292.0 321.257202 25093.0 332.222412 2628.0 339.267609 32063.0 414.299713 29982.0 432.310303 5733.0 END IONS BEGIN IONS PEPMASS=516.299 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=taurocholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting 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)NCCS(O)(=O)=O 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=WBWWGRHZICKQGZ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581898 SCANS=274 126.022301 14736.0 145.1017 2390.0 157.101395 2092.0 159.117401 3639.0 171.117203 1922.0 183.117706 2271.0 185.132904 3539.0 199.148499 5437.0 208.064301 7931.0 209.133102 9283.0 211.148804 2697.0 213.164001 5979.0 223.1492 2199.0 225.164001 2382.0 227.143402 10460.0 229.159393 1845.0 241.194794 3350.0 243.1754 1842.0 295.241791 2301.0 319.24231 18278.0 337.252686 36791.0 462.266907 35796.0 480.278107 6748.0 498.289886 2186.0 END IONS BEGIN IONS PEPMASS=361.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cortisone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO INCHI="InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1" INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581899 SCANS=275 97.063904 53.0 105.070503 93.0 107.085602 53.0 119.085602 53.0 121.065102 266.0 123.081902 66.0 131.086395 80.0 133.101501 53.0 135.081207 53.0 139.076401 66.0 143.086304 80.0 145.101593 133.0 147.080994 80.0 157.101196 66.0 161.097397 53.0 163.112106 642.0 169.101898 53.0 171.080505 66.0 183.116806 66.0 197.132996 53.0 225.127304 53.0 227.145203 53.0 241.160995 53.0 243.139297 53.0 247.148193 53.0 265.15921 106.0 267.175201 106.0 283.170898 93.0 284.177094 66.0 297.185089 53.0 299.165985 80.0 301.17981 66.0 307.16861 53.0 313.179413 53.0 325.181793 93.0 343.191315 120.0 361.200989 896.0 END IONS BEGIN IONS PEPMASS=401.341 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=7-ketocholesterol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI="InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1" INCHIAUX=YIKKMWSQVKJCOP-ABXCMAEBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581900 SCANS=276 55.054401 2740.0 57.069901 3558.0 67.054199 4211.0 69.07 4725.0 71.085701 3392.0 79.054604 2766.0 81.069801 11711.0 83.085602 4565.0 91.054199 2789.0 93.069901 4521.0 95.085503 14794.0 97.064903 2087.0 97.101601 2793.0 105.070099 3680.0 107.049301 2229.0 107.085899 3973.0 109.101303 7795.0 111.117203 2767.0 117.070099 1512.0 119.085602 5289.0 121.064796 2867.0 121.101402 4526.0 123.117104 5650.0 125.059998 2038.0 125.1334 1317.0 128.062805 1315.0 129.070007 2299.0 131.085495 5345.0 133.100998 7213.0 135.080597 2334.0 135.117004 8166.0 137.096298 1252.0 137.132706 3042.0 141.069794 2025.0 142.077606 2214.0 143.085907 3231.0 145.101303 9209.0 147.080994 2332.0 147.117294 8242.0 149.096298 3691.0 149.132599 4872.0 151.1483 2160.0 155.085693 1766.0 157.101303 10818.0 159.117004 13122.0 161.096298 5199.0 161.132599 2317.0 163.112 7036.0 163.147995 2991.0 165.164093 1391.0 169.101501 1793.0 171.117203 4996.0 173.096497 1614.0 173.132401 6954.0 175.111893 19628.0 177.127502 4059.0 177.164307 1330.0 183.117203 3321.0 185.132904 4720.0 187.112503 1365.0 187.148193 3714.0 189.127396 4883.0 191.143707 1442.0 191.179306 2006.0 193.123001 1666.0 193.195602 1980.0 197.132507 3834.0 199.148499 3910.0 201.127808 4175.0 201.163696 2161.0 203.1436 1745.0 203.180099 1911.0 205.195694 2912.0 207.138794 1390.0 207.210999 2948.0 211.1483 4994.0 213.164001 4605.0 215.143402 3699.0 217.1586 1492.0 217.195694 1286.0 219.211395 3156.0 225.164093 3543.0 227.179794 2227.0 229.158905 4725.0 229.195007 1275.0 231.175095 1785.0 239.179596 3713.0 243.175003 2353.0 243.2117 1392.0 245.227005 2015.0 247.169693 1834.0 247.242096 3486.0 252.1875 1711.0 253.195297 6831.0 257.190094 2013.0 257.2258 1530.0 259.242096 1448.0 271.206604 3428.0 275.236786 3580.0 285.258209 2705.0 303.269104 3254.0 323.273712 1397.0 341.283905 4999.0 355.3367 2100.0 365.320099 18122.0 383.330505 24626.0 401.342712 21208.0 402.175903 2180.0 402.193909 1394.0 END IONS BEGIN IONS PEPMASS=403.357 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="5,6alpha-epoxy-5alpha-cholestan-3beta-ol" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C INCHI="InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1" INCHIAUX=PRYIJAGAEJZDBO-ZEQHCUNVSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581901 SCANS=277 67.054199 1318.0 69.069801 1669.0 71.085403 1289.0 81.07 1366.0 83.085503 861.0 91.054199 857.0 93.069298 1573.0 95.085503 2092.0 97.101196 682.0 105.069603 2006.0 107.085098 1122.0 109.100998 1604.0 117.069099 647.0 119.085503 1011.0 121.101196 1563.0 123.116898 723.0 131.085403 1896.0 133.101105 2857.0 135.117294 1456.0 143.085205 778.0 145.100998 4169.0 147.116898 2709.0 149.132095 1063.0 157.100998 882.0 159.116806 6283.0 161.132706 1468.0 171.116806 943.0 173.132507 2285.0 175.1483 1186.0 177.127701 1504.0 185.133102 1106.0 187.148102 1710.0 199.148499 1945.0 201.164001 2310.0 213.163696 3490.0 215.179092 1141.0 227.179504 1446.0 231.174393 752.0 233.2267 669.0 241.194901 1781.0 255.211197 1321.0 367.335602 10126.0 385.345703 12783.0 403.358002 931.0 END IONS BEGIN IONS PEPMASS=387.362 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=5alpha-cholest-7-en-3beta-ol [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2 INCHI="InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1" INCHIAUX=IZVFFXVYBHFIHY-SKCNUYALSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581902 SCANS=278 55.0527 40.0 67.053703 40.0 69.069099 40.0 81.070099 80.0 93.0718 40.0 95.086098 40.0 95.0933 80.0 97.0989 40.0 105.067802 80.0 107.080299 40.0 119.086899 40.0 121.1007 80.0 133.100403 120.0 135.116104 120.0 147.113998 40.0 149.132797 40.0 161.129898 80.0 161.145706 40.0 163.148407 40.0 165.162201 40.0 173.136795 40.0 175.147705 80.0 177.161896 40.0 189.1642 40.0 203.177094 80.0 215.177902 40.0 217.222305 40.0 219.210602 40.0 313.283813 40.0 369.3367 80.0 369.352997 159.0 387.360809 80.0 387.377014 40.0 END IONS BEGIN IONS PEPMASS=393.3 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=chenodeoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1" INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581903 SCANS=279 223.045807 20.0 265.096802 20.0 281.172394 60.0 311.164398 40.0 393.182098 20.0 393.211487 20.0 393.249512 20.0 393.271301 40.0 393.297302 339.0 427.36319 20.0 END IONS BEGIN IONS PEPMASS=409.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=cholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting 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=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581904 SCANS=280 67.054703 199.0 93.069801 239.0 105.070503 279.0 107.085297 359.0 117.069298 199.0 119.085297 279.0 121.100899 404.0 131.085495 319.0 133.100998 438.0 135.116898 239.0 143.084793 199.0 145.100906 602.0 147.117294 782.0 149.132904 239.0 159.116806 1339.0 161.131699 709.0 171.116806 239.0 173.133408 408.0 175.147598 199.0 177.126205 239.0 185.132797 239.0 187.147995 239.0 199.147598 402.0 207.138306 199.0 213.164001 441.0 225.164001 199.0 227.179306 199.0 241.192795 239.0 295.240997 199.0 309.257111 199.0 319.242493 399.0 325.250214 200.0 337.251892 882.0 355.262909 3551.0 373.273102 884.0 END IONS BEGIN IONS PEPMASS=204.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-acetylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3" INCHIAUX=RDHQFKQIGNGIED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581905 SCANS=281 57.0336 15567.0 58.065201 4395.0 59.073002 1643.0 60.080601 31008.0 84.080803 5794.0 85.030701 27889.0 85.4179 3685.0 85.512199 4371.0 129.078903 2399.0 144.102203 9510.0 145.0495 6583.0 204.122803 7534.0 END IONS BEGIN IONS PEPMASS=246.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=2-methylbutyrylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3" INCHIAUX=IHCPDBBYTYJYIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581906 SCANS=282 57.033401 25213.0 58.065399 4040.0 59.0732 2612.0 60.080799 46706.0 84.080902 4771.0 84.752998 2745.0 85.033302 35436.0 85.375999 4029.0 85.417999 13107.0 85.457497 8058.0 85.464897 7348.0 85.4841 7506.0 85.491898 9979.0 85.5149 10831.0 103.076103 3284.0 129.078705 3065.0 144.102203 16106.0 187.096497 10719.0 246.170197 9115.0 END IONS BEGIN IONS PEPMASS=248.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-malonylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[N+](C)(C)CC(CC([O-])=O)OC(=O)CC(O)=O INCHI="InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)" INCHIAUX=ZGNBLKBZJBJFDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581907 SCANS=283 57.033199 832.0 58.064999 1344.0 59.072701 957.0 60.0807 3107.0 85.028297 14598.0 144.101807 3664.0 204.123001 1340.0 248.113007 3379.0 END IONS BEGIN IONS PEPMASS=260.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-hexanoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-] INCHI="InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3" INCHIAUX=VVPRQWTYSNDTEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581908 SCANS=284 57.033401 20782.0 58.065399 4551.0 60.080601 43563.0 71.085602 15049.0 84.080902 5041.0 85.033203 27692.0 85.376602 3606.0 85.417999 10591.0 85.462502 2695.0 85.514397 9270.0 85.585297 2202.0 99.080803 9239.0 117.091797 2232.0 129.078705 4032.0 144.102097 22638.0 201.112106 10659.0 260.185699 10346.0 END IONS BEGIN IONS PEPMASS=375.289 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=3-oxo-5beta-cholanic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 INCHI="InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1" INCHIAUX=KIQFUORWRVZTHT-OPTMKGCMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581909 SCANS=285 55.054401 1045.0 67.054298 2194.0 79.054298 1554.0 81.069801 9223.0 91.054199 1385.0 93.07 3373.0 95.085403 3848.0 105.07 2775.0 107.085403 3706.0 109.101303 2759.0 119.085503 3803.0 121.101097 4454.0 123.116699 1162.0 131.0858 1556.0 133.101196 6483.0 135.116898 8440.0 145.101395 2015.0 147.116806 6682.0 149.132294 4265.0 151.112106 2264.0 153.091507 900.0 159.116806 2809.0 161.132401 16000.0 163.112 1904.0 163.148407 2128.0 167.106506 1005.0 173.132401 1845.0 175.111404 869.0 175.148102 5244.0 177.127396 1379.0 181.122894 1969.0 185.132599 958.0 187.147903 2093.0 189.163895 3647.0 193.123199 1163.0 195.138 2011.0 201.164093 3107.0 203.142395 1144.0 203.179504 1757.0 207.137894 1530.0 209.152802 852.0 211.148804 1293.0 215.179703 4041.0 217.195297 1101.0 221.153702 3545.0 229.158997 1201.0 229.194397 1167.0 233.1548 1120.0 235.168396 997.0 243.211105 2051.0 247.169601 3587.0 249.186005 820.0 257.226013 1206.0 261.185394 1196.0 275.200592 4300.0 301.216797 1242.0 321.25769 1928.0 339.268585 2421.0 357.278503 11297.0 END IONS BEGIN IONS PEPMASS=391.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=7-oxolithocholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O INCHI="InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1" INCHIAUX=DXOCDBGWDZAYRQ-AURDAFMXSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581910 SCANS=286 55.054401 1872.0 67.054298 3763.0 79.054298 2397.0 81.07 5802.0 83.085899 1884.0 85.065002 1782.0 91.054298 2666.0 93.070198 3930.0 95.085602 7484.0 99.0439 1960.0 101.059998 2123.0 105.069801 6164.0 107.085701 6608.0 109.065201 1796.0 109.101601 3991.0 111.080902 1675.0 117.07 1921.0 119.085602 8738.0 121.064903 2186.0 121.101501 5233.0 123.080597 4878.0 125.096199 1897.0 128.062698 1461.0 129.070404 2457.0 131.085693 9116.0 133.101395 9414.0 135.080795 2872.0 135.117203 6900.0 137.096298 3546.0 143.0858 7190.0 145.101395 14041.0 147.080795 2193.0 147.117096 14324.0 149.096695 2534.0 149.132904 3837.0 151.112396 3910.0 155.0858 2254.0 157.101303 8229.0 159.117004 22452.0 161.096497 1520.0 161.132996 8720.0 163.112198 3744.0 165.127808 5486.0 169.1017 2909.0 171.117096 5795.0 173.132599 13522.0 175.112305 3587.0 175.148804 3971.0 177.128098 2931.0 181.122803 3713.0 183.117203 2831.0 185.132706 8712.0 187.112106 1446.0 187.148102 5486.0 189.128006 2743.0 189.1642 1584.0 191.143402 4783.0 193.122604 2422.0 195.117203 1517.0 195.138107 1845.0 197.133408 3135.0 199.148407 17567.0 201.164398 4159.0 203.143707 4740.0 205.122696 1896.0 207.138504 4055.0 209.132904 4874.0 211.148407 4380.0 213.164093 13617.0 215.143707 1613.0 215.179504 3183.0 217.1595 3921.0 223.148605 6438.0 225.1642 4646.0 227.143906 6208.0 227.179199 4882.0 229.159698 3746.0 231.174606 2934.0 237.164398 2726.0 239.180099 3178.0 241.159103 6787.0 241.194901 2969.0 243.174896 3583.0 245.154007 2341.0 245.190308 3497.0 247.170197 5601.0 254.204193 2350.0 255.174698 2429.0 255.210999 2140.0 257.190308 1623.0 259.170105 3354.0 261.185486 4048.0 263.180115 2372.0 273.185486 2176.0 281.190308 1461.0 295.242889 2241.0 309.25769 3295.0 319.242615 16517.0 337.252594 27312.0 355.263214 28610.0 373.2742 7325.0 END IONS BEGIN IONS PEPMASS=409.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=alpha-muricholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O INCHI="InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1" INCHIAUX=DKPMWHFRUGMUKF-GDYCBZMLSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581911 SCANS=287 67.054199 1150.0 81.069901 1118.0 93.069603 958.0 95.085701 1090.0 105.070099 1253.0 107.0858 1085.0 109.101303 1596.0 119.0858 1782.0 121.101601 1774.0 131.085693 2168.0 133.101303 2887.0 135.117203 2362.0 145.1017 2694.0 147.117004 4014.0 149.132904 1387.0 157.101501 1312.0 159.117096 9303.0 161.132797 4731.0 171.117096 1208.0 173.132904 3494.0 175.112595 1057.0 175.148193 1300.0 177.127594 1231.0 181.122696 964.0 185.132904 2002.0 187.1483 1205.0 193.122498 1213.0 195.138794 1777.0 199.148605 3116.0 201.164307 1073.0 207.138702 1292.0 213.163895 2596.0 215.180099 1293.0 227.143997 990.0 227.180405 1538.0 245.154297 1012.0 254.203094 1110.0 295.243591 1046.0 319.243011 2227.0 337.253204 5928.0 355.263214 18785.0 373.273804 4359.0 END IONS BEGIN IONS PEPMASS=450.321 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=glycoursodeoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C INCHI="InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1" INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581912 SCANS=288 55.054199 1685.0 67.054298 1765.0 76.039299 15581.0 81.069901 3925.0 85.064697 3808.0 93.069901 3060.0 95.085503 3876.0 105.069901 2985.0 107.085297 4714.0 109.101196 3319.0 119.085602 6157.0 121.101196 6064.0 123.116798 1927.0 131.085602 4637.0 133.101105 10240.0 135.117004 8875.0 137.095993 1666.0 143.085602 2475.0 145.101196 8090.0 147.117004 13187.0 149.095901 2602.0 149.132599 10659.0 151.112 1900.0 155.0858 1883.0 156.065796 2125.0 157.1017 3389.0 158.081207 15947.0 159.116806 10454.0 161.132599 16612.0 163.112 6550.0 163.148193 2552.0 169.100998 2539.0 171.116806 4631.0 172.096802 2352.0 173.132401 7837.0 175.111801 2671.0 175.147995 15309.0 177.127594 8403.0 183.117096 2336.0 185.132599 7387.0 187.1483 6680.0 189.127304 3348.0 189.163696 9713.0 191.142807 3526.0 197.132706 4309.0 199.148193 5630.0 201.163605 23225.0 203.142807 3110.0 203.178894 3359.0 211.1483 9077.0 212.128403 2802.0 213.163895 7770.0 215.179092 16451.0 217.159195 2548.0 224.128601 2253.0 225.164093 4717.0 226.1436 2844.0 227.179398 6005.0 229.158997 5605.0 229.194504 2537.0 231.174896 2938.0 238.143906 5996.0 239.179596 8648.0 241.195007 3559.0 243.173996 3206.0 243.210205 4601.0 250.144302 1838.0 251.179306 2322.0 252.159393 5171.0 253.195099 2342.0 254.203003 1860.0 255.209793 2273.0 257.190186 4199.0 264.159698 3740.0 265.195312 4532.0 266.174988 3110.0 278.175201 2500.0 279.210693 1984.0 292.191101 3241.0 295.24231 1967.0 297.25769 3147.0 304.191101 3042.0 306.206512 1920.0 318.206085 1762.0 321.257111 32984.0 332.222595 2431.0 339.267609 33072.0 357.278809 2135.0 414.299896 21019.0 432.311493 2474.0 END IONS BEGIN IONS PEPMASS=466.316 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=glycocholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 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=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581913 SCANS=289 76.039497 13785.0 81.070099 3432.0 95.085999 3382.0 105.070297 2710.0 107.085701 3699.0 119.085899 4005.0 121.101501 3423.0 123.081001 3176.0 131.085907 5471.0 133.101501 4443.0 135.117004 3434.0 143.085907 4835.0 145.101593 7080.0 147.117294 5670.0 155.086304 3295.0 157.101395 8767.0 158.081604 18378.0 159.117294 10888.0 161.132996 5380.0 163.112396 3251.0 169.101807 4664.0 171.117294 8861.0 173.132996 4332.0 175.112396 2883.0 183.117294 7474.0 185.132904 6754.0 187.112396 3236.0 187.148499 2801.0 189.127808 2593.0 197.132996 5790.0 198.113205 3393.0 199.1483 14424.0 201.164307 4805.0 209.132599 30756.0 211.148697 10181.0 213.163803 20166.0 215.179703 3674.0 223.148804 7597.0 225.164307 10776.0 227.143204 22358.0 229.159393 5548.0 237.164597 7086.0 239.179993 4933.0 241.159103 4282.0 241.194794 6656.0 243.174805 5112.0 249.164795 2899.0 253.195496 3014.0 255.175003 4523.0 263.180115 5195.0 265.195801 2685.0 277.196014 3732.0 281.190491 3056.0 293.22699 7297.0 295.205902 3909.0 295.240814 5307.0 304.1922 2961.0 309.258209 5087.0 319.241913 41958.0 337.252289 51532.0 355.264099 3789.0 394.275299 2958.0 412.285492 34526.0 430.29541 11332.0 448.306793 4001.0 END IONS BEGIN IONS PEPMASS=248.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=3-hydroxybutyrylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3" INCHIAUX=UEFRDQSMQXDWTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581914 SCANS=290 60.0807 4460.0 85.028 49245.0 103.038803 5429.0 144.101807 3185.0 189.0755 3091.0 248.148895 5260.0 END IONS BEGIN IONS PEPMASS=347.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=corticosterone [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO INCHI="InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1" INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581915 SCANS=291 55.054298 120.0 69.033798 120.0 69.070099 120.0 79.054398 239.0 81.069801 239.0 83.048897 159.0 91.054497 199.0 93.070198 329.0 95.0858 279.0 97.064301 689.0 101.060501 199.0 105.070396 279.0 107.085899 240.0 109.064201 327.0 117.069504 159.0 119.086098 406.0 121.065102 1376.0 121.074799 213.0 121.101303 248.0 123.0811 546.0 123.0989 132.0 128.0634 120.0 129.069199 161.0 131.085297 530.0 133.063797 164.0 133.100998 737.0 135.080994 444.0 135.117798 120.0 137.095993 159.0 141.070496 120.0 142.078003 120.0 143.085495 438.0 145.101303 448.0 147.080597 280.0 147.116699 686.0 149.096298 279.0 149.132507 120.0 155.0849 199.0 156.094894 359.0 157.100494 361.0 159.079697 159.0 159.116394 363.0 161.095993 558.0 161.134293 120.0 163.111603 518.0 167.087601 120.0 168.094101 120.0 169.101196 359.0 171.117004 562.0 173.095901 120.0 173.132095 319.0 175.1129 367.0 175.122894 122.0 175.1492 120.0 177.128693 159.0 179.107605 120.0 181.101196 159.0 182.109802 120.0 183.117493 522.0 185.096893 162.0 185.133408 281.0 187.112595 239.0 187.149994 120.0 189.127899 239.0 193.122406 120.0 195.116501 279.0 197.132004 438.0 199.114395 120.0 199.148697 120.0 201.129303 159.0 207.117493 120.0 209.131699 359.0 211.112701 199.0 211.146301 239.0 215.143097 120.0 221.132004 120.0 223.147202 279.0 225.163605 159.0 227.141296 159.0 229.159302 239.0 233.130493 120.0 233.150406 120.0 235.147797 120.0 237.128006 120.0 237.167206 120.0 239.1418 199.0 239.180206 120.0 241.158295 239.0 245.153107 120.0 247.153198 120.0 247.167801 120.0 249.162994 120.0 251.180603 120.0 253.159195 239.0 253.195694 120.0 265.161011 159.0 265.194611 199.0 267.175812 279.0 269.190887 405.0 271.167206 202.0 271.203491 199.0 275.178314 279.0 275.190002 120.0 281.191315 199.0 283.171814 120.0 283.207489 199.0 293.191193 785.0 299.200409 159.0 311.200989 737.0 329.209686 1820.0 347.22229 1839.0 347.245209 219.0 END IONS BEGIN IONS PEPMASS=379.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=23-nordeoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC(O)=O)C)[H])[H])C INCHI="InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1" INCHIAUX=PLRQOCVIINWCFA-AHFDLSHQSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581916 SCANS=292 67.052399 80.0 93.071098 80.0 105.073196 80.0 107.084999 40.0 119.085503 80.0 121.1007 80.0 121.110901 40.0 133.100693 40.0 135.117294 120.0 145.051697 40.0 147.117004 80.0 149.131302 120.0 157.099899 40.0 159.112595 40.0 161.133301 120.0 163.148605 120.0 171.118103 40.0 173.131302 40.0 175.146393 120.0 181.123398 40.0 187.151001 40.0 189.163803 40.0 193.124695 40.0 201.163696 80.0 203.1436 40.0 215.142593 40.0 215.177795 40.0 233.148605 40.0 233.155197 80.0 233.160202 40.0 247.169907 40.0 249.190308 40.0 261.183014 40.0 281.229492 40.0 283.243896 159.0 283.275604 40.0 287.195587 40.0 307.240295 120.0 307.249603 80.0 325.251801 121.0 325.267487 41.0 343.238403 41.0 343.260803 329.0 END IONS BEGIN IONS PEPMASS=407.279 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME="3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid" [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=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/C24H38O5/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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1" INCHIAUX=MIHNUBCEFJLAGN-DMMBONCOSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581917 SCANS=293 81.069901 3615.0 93.07 3061.0 95.085503 3519.0 105.07 4333.0 107.085403 3704.0 109.100998 3104.0 119.085602 5303.0 121.101196 4186.0 123.080498 3817.0 128.061996 3134.0 129.070099 3411.0 131.085495 7014.0 133.101303 5377.0 135.117203 2629.0 143.085693 7588.0 145.100998 17032.0 147.116592 13763.0 155.085403 3640.0 157.101303 10742.0 159.116806 10795.0 161.132202 6060.0 163.111603 9249.0 169.101303 5974.0 171.116699 9793.0 173.132599 2866.0 183.116699 8561.0 185.132202 7827.0 191.106796 6847.0 195.117004 3273.0 197.132401 20491.0 199.148102 14980.0 201.164093 2677.0 209.118195 2976.0 209.1315 5072.0 211.148102 10350.0 213.1633 26330.0 215.143295 4047.0 223.148102 3496.0 225.126999 4569.0 225.163406 7912.0 227.143204 8933.0 231.174194 7569.0 235.148193 4441.0 237.163696 4155.0 239.179306 5624.0 241.1586 2568.0 243.137405 49323.0 245.153595 9726.0 251.179794 4276.0 253.158707 6806.0 257.1539 4847.0 259.169189 3340.0 271.169312 12356.0 285.184692 8998.0 291.210785 3010.0 293.225403 3342.0 295.205597 5052.0 297.184998 4333.0 299.201294 2684.0 307.241089 41717.0 317.226288 8830.0 325.252686 8499.0 335.235992 24877.0 353.246796 36981.0 371.257111 16019.0 389.268311 6477.0 END IONS BEGIN IONS PEPMASS=484.309 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=taurolithocholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI="InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1" INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581918 SCANS=294 107.085098 2032.0 121.100899 2886.0 126.021698 33553.0 135.116592 5523.0 145.101501 2140.0 147.116501 3276.0 149.132401 5682.0 159.116806 3217.0 161.132507 3472.0 163.112198 2350.0 163.148102 3687.0 173.132294 2323.0 175.148499 1798.0 177.127304 3718.0 187.147598 3365.0 189.163498 3033.0 191.142807 1951.0 201.163498 2211.0 203.179001 2362.0 208.063599 4433.0 213.163696 3691.0 215.179306 2218.0 217.194397 2421.0 222.0793 1712.0 227.179504 3083.0 229.195007 2632.0 241.194702 2322.0 276.126099 3163.0 290.141815 2466.0 302.141602 3613.0 304.157288 2030.0 316.15741 2483.0 323.27301 17351.0 330.173706 2111.0 341.283295 22562.0 356.189392 1899.0 370.205109 2407.0 384.220306 1921.0 466.297089 26382.0 END IONS BEGIN IONS PEPMASS=500.304 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=taurodeoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 INCHI="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=AWDRATDZQPNJFN-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581919 SCANS=295 81.069801 1850.0 93.07 1923.0 95.085503 2292.0 107.085403 3361.0 109.101402 1981.0 119.085403 2710.0 121.101402 3604.0 126.021797 27086.0 131.085602 2886.0 133.101303 4384.0 135.117096 8483.0 145.101196 3546.0 147.117096 5713.0 149.095993 1783.0 149.132294 5438.0 159.116806 4258.0 161.132706 8070.0 163.147995 2616.0 173.132706 2767.0 175.1483 4410.0 177.127502 3852.0 185.132599 2926.0 187.148193 3083.0 189.163498 3818.0 191.143204 2505.0 199.148102 2890.0 201.163895 6060.0 203.143295 5362.0 203.179199 2068.0 208.063904 12756.0 211.148605 7517.0 213.164001 3920.0 215.179092 13362.0 217.158997 2569.0 225.163803 4767.0 227.179504 2955.0 229.158798 10093.0 229.194595 2759.0 231.174301 3057.0 239.179398 3685.0 243.174393 4238.0 243.2099 4391.0 245.191406 2551.0 248.095596 2021.0 257.190186 4376.0 260.095001 2814.0 274.111389 3751.0 288.127106 2116.0 297.221802 2412.0 300.127289 1890.0 302.141907 5092.0 311.27301 2235.0 314.142609 2267.0 316.158386 3499.0 321.257599 18839.0 328.158112 6449.0 330.173401 1814.0 339.267914 35548.0 342.174286 3501.0 354.173706 7051.0 356.189301 4750.0 368.190308 3979.0 382.204712 6196.0 464.2836 33639.0 465.180389 2198.0 482.292786 4533.0 END IONS BEGIN IONS PEPMASS=516.299 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tauro-beta-muricholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C INCHI="InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1" INCHIAUX=XSOLDPYUICCHJX-UZUDEGBHSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581920 SCANS=296 126.022003 199.0 145.101501 53.0 157.099304 80.0 199.149094 53.0 208.064102 120.0 209.133499 186.0 213.162994 80.0 227.142197 133.0 227.177505 80.0 241.196594 66.0 319.240906 279.0 337.252594 521.0 462.267609 923.0 480.276093 159.0 END IONS BEGIN IONS PEPMASS=232.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-butanoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3" INCHIAUX=QWYFHHGCZUCMBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581921 SCANS=297 57.033501 19866.0 58.065399 4061.0 60.080799 36117.0 71.049599 11752.0 84.081001 5285.0 84.7528 1984.0 85.033203 31573.0 85.377403 2928.0 85.418404 7570.0 85.458801 3633.0 85.4636 2390.0 85.514603 7137.0 129.078995 4043.0 144.102203 15153.0 173.080994 9391.0 232.154907 8314.0 END IONS BEGIN IONS PEPMASS=290.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-adipoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O INCHI="InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)" INCHIAUX=BSVHAXJKBCWVDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581922 SCANS=298 55.054298 11815.0 57.033699 5609.0 58.065201 1996.0 59.0494 3727.0 60.0807 32266.0 83.049103 15913.0 84.081001 2493.0 85.028801 36261.0 85.4151 2648.0 101.0597 21262.0 111.043999 35369.0 129.054703 16511.0 144.102295 13825.0 195.065598 2288.0 213.075897 14847.0 231.087204 3742.0 290.160187 12304.0 END IONS BEGIN IONS PEPMASS=316.248 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-decanoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O INCHI="InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3" INCHIAUX=LZOSYCMHQXPBFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581923 SCANS=299 57.033401 26529.0 57.070599 4002.0 58.065498 4643.0 60.080399 59814.0 67.054398 3513.0 71.085503 14367.0 81.070099 10707.0 84.080902 4204.0 85.033203 54867.0 85.375702 5950.0 85.417503 19817.0 85.458 15798.0 85.483902 5749.0 85.491997 3261.0 85.514801 8958.0 85.5513 3787.0 85.583801 5805.0 95.085602 12535.0 129.078598 5025.0 137.132797 3770.0 144.1017 45051.0 155.142593 18636.0 173.153702 6056.0 257.174103 14846.0 316.248199 12752.0 END IONS BEGIN IONS PEPMASS=344.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-dodecanoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3" INCHIAUX=FUJLYHJROOYKRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581924 SCANS=300 60.080799 4677.0 85.028198 42644.0 183.174606 2333.0 285.206299 4185.0 344.279388 9358.0 END IONS BEGIN IONS PEPMASS=409.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=ursocholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C 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=BHQCQFFYRZLCQQ-UTLSPDKDSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581925 SCANS=301 81.069702 60.0 95.085098 60.0 107.085197 100.0 117.070198 60.0 131.085205 120.0 133.103394 120.0 135.118195 100.0 145.100998 100.0 147.117096 140.0 149.133499 80.0 157.101303 80.0 159.117203 299.0 161.132095 339.0 163.111298 60.0 165.129807 60.0 173.132904 140.0 175.113007 60.0 175.146301 60.0 177.128998 60.0 185.133896 100.0 187.1474 60.0 189.128601 60.0 195.137405 80.0 199.150497 120.0 207.136993 80.0 211.150101 80.0 213.164001 80.0 215.180099 80.0 223.148193 60.0 227.142593 60.0 227.179901 80.0 241.195602 60.0 245.149994 60.0 255.212204 60.0 273.185913 60.0 319.243896 80.0 337.253296 279.0 337.273987 60.0 343.263702 61.0 355.264099 1028.0 373.273712 299.0 END IONS BEGIN IONS PEPMASS=500.304 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tauroursodeoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C INCHI="InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1" INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581926 SCANS=302 81.07 1794.0 93.069901 1529.0 95.085503 1721.0 105.070602 1553.0 107.085602 1902.0 119.085701 1991.0 121.101097 2976.0 126.022003 22565.0 131.085907 1461.0 133.101501 4900.0 135.117096 5157.0 145.101303 3351.0 147.117294 5827.0 149.132599 5490.0 159.117096 3600.0 161.132797 10093.0 163.112396 4945.0 163.148499 2123.0 173.132996 2373.0 175.112106 1524.0 175.1483 7689.0 177.127808 4240.0 185.132797 2930.0 187.148697 2725.0 189.127304 1927.0 189.164307 5430.0 191.143707 1612.0 199.148605 2642.0 201.164093 16897.0 203.143906 1491.0 203.179306 2651.0 208.063995 14276.0 211.148499 4025.0 213.164398 2404.0 215.179703 11194.0 217.158798 1410.0 222.0793 1409.0 225.164093 2452.0 227.179794 2142.0 229.158905 3132.0 229.195404 1549.0 231.174698 1701.0 239.179901 2352.0 241.195496 1672.0 243.175201 1629.0 243.210999 3099.0 248.095093 1758.0 257.190491 2344.0 262.111115 2588.0 274.111786 1999.0 276.127106 1763.0 288.126892 4925.0 297.258392 1336.0 300.127289 1806.0 302.142212 4265.0 314.143005 3762.0 316.158905 2266.0 321.258087 11477.0 328.157898 1876.0 339.268402 21444.0 342.174713 1595.0 354.174011 4415.0 356.190002 1545.0 368.189789 2098.0 382.2052 3447.0 464.282593 25883.0 END IONS BEGIN IONS PEPMASS=448.342 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-arachidonoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/b10-9-,13-12-,16-15-,19-18-" INCHIAUX=RBFQHRALHSUPIA-SNPVRQPZSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581927 SCANS=303 55.054298 2605.0 57.033501 2122.0 60.0807 12840.0 67.054298 7304.0 69.069901 3700.0 79.054199 5073.0 81.069801 9122.0 83.085503 1979.0 85.028 28266.0 91.054298 2832.0 93.069901 7019.0 95.085403 6172.0 103.039101 1571.0 105.069801 2236.0 107.085403 4274.0 109.100998 2873.0 119.085602 3770.0 121.101097 5462.0 131.085495 3075.0 133.101501 6226.0 135.080902 1834.0 135.117004 3345.0 143.085693 1918.0 144.101898 7092.0 145.101105 2320.0 147.116806 3911.0 149.096497 2027.0 149.132401 1644.0 157.049698 6250.0 157.101196 1710.0 161.096497 1444.0 161.132507 3007.0 171.117004 3225.0 175.112701 1497.0 177.163803 1681.0 185.132401 3139.0 203.179001 1677.0 245.226303 1665.0 269.227203 1741.0 448.342499 19245.0 449.224396 1839.0 END IONS BEGIN IONS PEPMASS=516.299 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=tauro-alpha-muricholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C INCHI="InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1" INCHIAUX=XSOLDPYUICCHJX-QQXJNSDFSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581928 SCANS=304 126.021797 219.0 187.149094 80.0 199.148605 140.0 208.063004 100.0 209.132706 120.0 213.1633 100.0 223.149704 100.0 227.143707 199.0 227.179993 80.0 241.160004 100.0 274.110687 100.0 319.242493 482.0 337.252991 644.0 462.266907 1328.0 480.277893 199.0 516.34668 80.0 END IONS BEGIN IONS PEPMASS=162.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=carnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[N+](C)(C)CC(O)CC([O-])=O INCHI="InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581929 SCANS=305 57.033501 5780.0 58.065102 6532.0 59.072899 5009.0 60.080601 18402.0 85.028198 13000.0 102.0914 9842.0 103.038803 8085.0 162.112503 7899.0 END IONS BEGIN IONS PEPMASS=246.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-valeroylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3" INCHIAUX=VSNFQQXVMPSASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581930 SCANS=306 57.033401 29591.0 57.0704 8065.0 58.065201 6360.0 60.0807 47543.0 84.080803 6517.0 85.033203 36384.0 85.376404 5135.0 85.418297 14418.0 85.4618 7080.0 85.515099 12914.0 129.078796 4485.0 144.102097 20645.0 187.096405 9574.0 246.170395 9869.0 END IONS BEGIN IONS PEPMASS=262.129 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-succinylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O INCHI="InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)" INCHIAUX=HAEVNYBCYZZDFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581931 SCANS=307 57.033501 5679.0 60.080799 24657.0 73.028397 3666.0 85.028198 54865.0 101.0233 6534.0 103.039101 8119.0 144.102203 8908.0 185.044693 3335.0 203.055298 3893.0 262.128387 11638.0 END IONS BEGIN IONS PEPMASS=286.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=(2E)-octenoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+" INCHIAUX=LOSHAHDSFZXVCT-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581932 SCANS=308 55.017799 28007.0 57.033501 15083.0 58.0653 2564.0 60.080799 33097.0 73.028397 26751.0 84.081001 4054.0 85.032501 46257.0 85.376602 3847.0 85.418404 15635.0 85.458199 8414.0 85.4646 6618.0 85.516502 14679.0 97.101501 3560.0 125.095901 27658.0 129.078705 3312.0 143.106598 20949.0 144.102203 21570.0 227.127701 13622.0 286.201508 9669.0 END IONS BEGIN IONS PEPMASS=288.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-octanoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3" INCHIAUX=CXTATJFJDMJMIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581933 SCANS=309 57.033401 28716.0 58.065399 5255.0 60.080502 58000.0 67.054298 3824.0 84.080704 5422.0 84.753098 3021.0 85.033401 46865.0 85.375603 5711.0 85.417702 18296.0 85.4608 10423.0 85.470299 8058.0 85.483597 8993.0 85.490799 3825.0 85.515099 14387.0 85.583099 6670.0 109.101799 3643.0 127.111504 15168.0 129.078903 4747.0 144.1017 40520.0 145.122803 5256.0 229.142807 12751.0 288.216888 10203.0 END IONS BEGIN IONS PEPMASS=290.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-3-methylglutarylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)" INCHIAUX=HFCPFJNSBPQJDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581934 SCANS=310 55.054298 1984.0 57.033699 1913.0 59.049 1905.0 60.080898 4127.0 83.049202 1521.0 85.028198 26518.0 101.0597 6838.0 103.039101 1345.0 129.054596 7523.0 144.102005 2364.0 213.075897 5504.0 231.086502 1369.0 290.159607 5474.0 END IONS BEGIN IONS PEPMASS=370.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-(2-tetradecenoyl)carnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCCCCCC=CC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h15-16,19H,5-14,17-18H2,1-4H3" INCHIAUX=BUBHHSHBKWNLLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581935 SCANS=311 55.018002 13977.0 57.033401 13488.0 57.070099 2958.0 60.0807 44680.0 67.054398 4215.0 69.069901 13465.0 71.085999 3112.0 73.028198 25029.0 81.070198 5295.0 83.085701 12668.0 84.080902 2680.0 85.032204 52812.0 85.376701 2687.0 85.418404 9574.0 85.459297 10594.0 85.464203 5332.0 85.4841 6440.0 85.515099 6770.0 93.070297 2679.0 95.086098 4184.0 97.065002 2730.0 97.101501 8015.0 109.101799 4173.0 111.117203 3867.0 121.101601 7870.0 129.079102 2927.0 135.117294 7247.0 144.101807 34134.0 149.132996 3056.0 191.180298 3695.0 209.189499 28902.0 227.199799 37607.0 311.221588 18890.0 370.295685 12520.0 END IONS BEGIN IONS PEPMASS=426.358 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-oleoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-" INCHIAUX=IPOLTUVFXFHAHI-SEYXRHQNSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581936 SCANS=312 55.054298 5022.0 57.033501 10025.0 60.080601 50906.0 67.054497 4973.0 69.07 8407.0 71.086098 5073.0 79.054604 2610.0 81.07 8247.0 83.085701 7308.0 85.031403 37171.0 85.418198 4938.0 85.512604 3229.0 93.070099 3070.0 95.085701 8513.0 97.065201 2870.0 97.101601 6185.0 107.085899 3018.0 109.101501 5194.0 111.081001 3580.0 121.101501 8811.0 123.117401 3641.0 125.096603 4915.0 135.117203 11266.0 139.111801 4133.0 144.101807 36642.0 149.132797 8370.0 153.127899 4776.0 157.050003 5652.0 163.148499 5437.0 167.143707 3518.0 177.164505 4351.0 181.159195 3007.0 191.180298 3379.0 227.128906 3140.0 241.144501 5712.0 247.242294 9897.0 255.159805 7848.0 265.252899 13582.0 269.174988 8576.0 283.190887 8450.0 297.20639 7509.0 311.221893 7003.0 325.239197 3410.0 367.283691 19048.0 426.358795 18363.0 END IONS BEGIN IONS PEPMASS=428.373 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=O-stearoylcarnitine [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C INCHI="InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3" INCHIAUX=FNPHNLNTJNMAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581937 SCANS=313 57.033501 8020.0 60.080399 47398.0 67.054298 2597.0 71.085403 8736.0 81.070099 5185.0 83.085701 4546.0 85.031799 40224.0 85.417999 5119.0 85.513199 3141.0 95.085602 8371.0 97.101402 4625.0 109.101501 5029.0 123.1175 3778.0 129.078293 3359.0 137.132996 2820.0 144.101593 34700.0 267.267914 15540.0 285.279114 5893.0 369.298615 27431.0 428.373993 19087.0 429.248993 3229.0 END IONS BEGIN IONS PEPMASS=450.321 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=sciex_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SCIEX-LIBRARY NAME=glycodeoxycholic acid [M+H]+ PI=Michael Witting DATACOLLECTOR=Michael Witting SMILES=C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C INCHI="InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1" INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N PUBMED=N/A SUBMITUSER=mpanitchpakdi LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00006581938 SCANS=314 76.0392 13022.0 79.0541 2056.0 81.07 4045.0 93.069901 1978.0 95.085602 3790.0 105.069801 2642.0 107.085297 4613.0 109.101303 3891.0 119.085503 6256.0 121.101196 5228.0 131.085693 3702.0 133.101303 9793.0 135.116898 11797.0 137.095795 1938.0 143.085907 3021.0 145.101395 6807.0 147.117004 8511.0 149.096405 2563.0 149.132706 7776.0 157.101303 3441.0 158.081406 12279.0 159.117004 8565.0 161.132507 13622.0 163.112305 3026.0 163.147903 4225.0 169.101105 2984.0 171.116898 5839.0 172.097305 2308.0 173.132507 5294.0 175.112106 2153.0 175.148193 6945.0 177.127396 7194.0 183.117004 2518.0 185.132599 5940.0 187.1483 7330.0 189.127594 3270.0 189.164001 3730.0 191.143494 3416.0 197.132294 5519.0 199.148499 7049.0 201.163803 13332.0 203.143295 5957.0 203.179092 2697.0 210.1129 2039.0 211.148102 14001.0 212.128998 1974.0 213.163895 7260.0 215.179306 22195.0 217.159103 3097.0 217.194794 2546.0 224.128494 2195.0 225.164001 8513.0 227.179794 6042.0 229.158401 10811.0 229.194199 2818.0 231.174805 4695.0 238.144394 2792.0 239.179596 9403.0 241.195404 4448.0 243.174103 5666.0 243.210297 3320.0 245.190399 2452.0 252.159607 6152.0 257.190308 3912.0 265.195404 2674.0 266.17569 3014.0 278.175507 3915.0 280.191101 2368.0 292.190887 2831.0 295.242615 2514.0 297.221313 3159.0 297.256989 2617.0 304.191498 5390.0 306.206696 3447.0 311.273285 1986.0 318.207092 3740.0 320.22229 2016.0 321.257294 33135.0 332.222992 3610.0 339.267792 37360.0 396.290314 2612.0 414.300903 27692.0 432.311005 3944.0 END IONS