BEGIN IONS PEPMASS=179.057 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_001.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Theophyllin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O INCHI="InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" INCHIAUX=N/A PUBMED=33919 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579358 SCANS=1 164.033997 32294.5 179.057495 129907.101562 END IONS BEGIN IONS PEPMASS=273.034 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_002.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Phenylbenzimidazole sulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1 INCHI="InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" INCHIAUX=N/A PUBMED=33919 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579359 SCANS=1 193.077103 4576417.0 208.064194 11821.0 209.072098 54197.398438 273.033997 6073174.5 END IONS BEGIN IONS PEPMASS=273.034 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_003.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Phenylbenzimidazole sulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1 INCHI="InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" INCHIAUX=N/A PUBMED=1493 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579360 SCANS=1 193.077194 1992069.625 208.064407 5873.600098 209.071594 23246.699219 273.034088 2526311.25 END IONS BEGIN IONS PEPMASS=183.005 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_004.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4-Dinitrophenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O INCHI="InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" INCHIAUX=N/A PUBMED=5959 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579361 SCANS=1 79.017197 4703.200195 95.012497 76666.601562 108.008202 2904.300049 109.0159 44577.898438 123.008202 251989.296875 125.011299 12037.700195 137.011703 57988.300781 153.006805 259966.796875 183.004807 1884965.0 END IONS BEGIN IONS PEPMASS=321.005 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_005.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0020_Chloramphenicol M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O INCHI="InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" INCHIAUX=N/A PUBMED=6191 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579362 SCANS=1 84.007401 7387.5 121.0289 223649.59375 125.951302 5283.200195 126.935501 21456.400391 135.032196 3630.699951 148.040497 44612.5 150.019501 5283.100098 151.027496 222570.59375 152.035294 552376.375 159.032394 13298.700195 164.035095 4175.700195 166.014801 5893.799805 176.035294 103042.0 194.046005 146902.203125 219.041107 6374.600098 237.051804 19569.099609 249.052002 35508.898438 257.033508 282663.59375 321.005005 537175.125 END IONS BEGIN IONS PEPMASS=183.005 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_006.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,3-Dinitrophenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O INCHI="InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H" INCHIAUX=N/A PUBMED=9777 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579363 SCANS=1 79.017303 324874.8125 81.032997 70255.703125 82.004303 30365.699219 91.017403 340244.6875 92.012604 102656.203125 93.020599 166288.0 94.0047 80568.898438 95.012497 1037354.625 97.028198 201545.09375 107.012802 219308.703125 109.0159 303947.3125 111.007698 58515.101562 123.008301 526198.375 125.011398 814341.875 136.003998 26915.099609 137.011795 5148523.0 153.006805 1820389.375 183.004807 24736754.0 END IONS BEGIN IONS PEPMASS=212.979 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_007.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Perfluorobutanoic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)F INCHI="InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)" INCHIAUX=N/A PUBMED=6626 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579364 SCANS=1 168.989395 8945612.0 212.979004 157219.796875 END IONS BEGIN IONS PEPMASS=249.023 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_008.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0509_Bisphenol S M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1 INCHI="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H" INCHIAUX=N/A PUBMED=4829 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579365 SCANS=1 155.988693 55092.898438 184.053406 8992.0 185.061295 9985.900391 249.022903 626098.0 END IONS BEGIN IONS PEPMASS=355.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_009.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2265_Pioglitazone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C1 INCHI="InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)" INCHIAUX=N/A PUBMED=697993 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579366 SCANS=1 119.0494 5245.100098 150.014496 59115.199219 178.009506 6098.399902 234.994995 3503.5 284.111511 4140.299805 312.106293 58914.199219 355.112213 1814529.375 END IONS BEGIN IONS PEPMASS=165.979 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_010.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2-Mercaptobenzothiazole M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=SC1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" INCHIAUX=N/A PUBMED=8420 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579367 SCANS=1 134.006897 249300.40625 165.979004 1658454.75 180.954102 2705.100098 END IONS BEGIN IONS PEPMASS=207.012 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_011.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0329_2-Naphthalene sulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)C1=CC2=CC=CC=C2C=C1 INCHI="InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)" INCHIAUX=N/A PUBMED=41781 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579368 SCANS=1 118.992401 94458.703125 143.050201 10664501.0 207.012207 43466204.0 END IONS BEGIN IONS PEPMASS=347.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_012.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Torasemide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1 INCHI="InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)" INCHIAUX=N/A PUBMED=4679 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579369 SCANS=1 108.031799 50593.0 150.996796 8673.900391 156.0 24948.699219 180.005402 5027.799805 181.064301 15716.200195 181.077103 5355.399902 183.092606 16773.5 194.071396 4349.899902 195.080093 113757.101562 196.087997 109740.101562 198.1035 36720.199219 210.0672 15952.200195 226.044907 8557.200195 244.054993 22459.400391 262.065613 1864390.625 347.118896 35762.5 END IONS BEGIN IONS PEPMASS=382.068 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_013.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2361_pantoprazole M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC INCHI="InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" INCHIAUX=N/A PUBMED=3440 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579370 SCANS=1 102.021103 96186.703125 130.016998 19239.900391 133.994293 7522.899902 141.009506 6306.799805 147.019806 36219.300781 150.996994 6463.700195 161.015594 751385.875 161.989304 161537.296875 162.023407 202572.703125 178.018402 105149.0 178.992004 97545.203125 181.994995 10623.5 182.0298 11270.700195 189.983795 35895.101562 198.024597 12829.5 209.990402 336499.59375 229.996597 5550441.5 382.067688 84724.296875 END IONS BEGIN IONS PEPMASS=329.0 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_014.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0034_Furosemide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl INCHI="InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)" INCHIAUX=N/A PUBMED=5281708 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579371 SCANS=1 79.017197 28674.699219 94.028297 8015.899902 116.049698 6620.399902 126.011101 400007.0 140.998398 4598.700195 141.045898 4144.299805 142.066101 7382.100098 144.046005 4071.600098 146.060898 5260.100098 156.069199 15656.099609 157.053207 16119.400391 157.076996 15066.799805 158.048401 3322.899902 167.061295 13362.900391 169.007904 18681.5 169.053101 5694.299805 170.0616 29198.300781 172.040405 4792.600098 173.072205 5430.799805 178.042694 8558.099609 179.037506 4613.799805 184.064697 3798.5 185.048492 4760.399902 185.071793 49455.699219 187.958298 5016.5 189.974106 3992.899902 201.066696 5064.0 203.975693 3497.0 204.984299 2139452.75 206.037704 178034.90625 221.048599 5337.200195 228.984299 14190.799805 243.000198 8035.0 249.033798 54606.300781 257.015991 7553.899902 267.000305 19020.699219 269.986694 6697.5 285.01059 1920764.375 329.000397 1697546.625 END IONS BEGIN IONS PEPMASS=253.051 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_015.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0498_Daidzein M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O INCHI="InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" INCHIAUX=N/A PUBMED=91760 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579372 SCANS=1 132.021393 82825.796875 133.029297 290504.59375 135.008698 301494.3125 153.019104 34520.398438 160.016495 31911.300781 169.065994 130513.296875 180.057907 109176.898438 181.065796 69921.5 183.044601 36049.800781 195.045395 61923.199219 196.052994 178765.09375 197.060898 249743.90625 208.052994 365450.59375 209.060699 521835.90625 210.031998 34194.398438 211.039993 51815.300781 223.039902 188130.09375 224.047897 667013.6875 225.055695 328288.6875 252.042999 186405.40625 253.050598 26433456.0 END IONS BEGIN IONS PEPMASS=327.01 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_016.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0066_Sulcotrione M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 INCHI="InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" INCHIAUX=N/A PUBMED=2328 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579373 SCANS=1 122.07 3062.100098 168.058197 3307.300049 170.037094 4191.200195 172.053406 3719.300049 212.047897 108262.296875 215.035095 51783.199219 216.042892 18288.5 221.027802 3379.800049 227.034698 4325.700195 237.0224 6895.200195 247.043198 12635.200195 249.022903 48494.601562 263.039093 3050.5 291.033386 824014.1875 327.010193 45841.601562 END IONS BEGIN IONS PEPMASS=239.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_017.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0015_Bentazone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)N1C(=O)c2ccccc2NS1(=O)=O INCHI="InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3" INCHIAUX=N/A PUBMED=15531 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579374 SCANS=1 105.033401 279371.09375 132.0327 16686484.0 133.040497 8436308.0 145.065903 154689.59375 147.081406 645167.8125 159.056702 101832.796875 175.087601 9191386.0 195.994705 1479705.625 197.002594 10602233.0 239.0495 70102288.0 END IONS BEGIN IONS PEPMASS=273.851 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_018.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0526_Bromoxynil M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1c(Br)cc(cc1Br)C#N INCHI="InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" INCHIAUX=N/A PUBMED=60953 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579375 SCANS=1 166.937698 48829.199219 193.924606 130230.398438 273.8508 18635734.0 END IONS BEGIN IONS PEPMASS=358.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_019.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Capecitabine M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O INCHI="InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1" INCHIAUX=N/A PUBMED=5280961 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579376 SCANS=1 85.064301 12492.200195 106.016098 25207.699219 107.024002 57717.898438 113.014603 11110.099609 125.015198 131961.90625 127.0308 5908.0 129.0103 48314.699219 133.004395 6316.5 135.020004 7288.5 136.015106 10565.900391 148.015106 9093.299805 150.006897 20674.199219 153.010498 394639.3125 154.005798 2796591.25 155.082596 81696.398438 164.009506 5394.200195 168.021606 5876.899902 176.010101 19189.400391 196.016296 30116.300781 199.088699 102723.5 221.093201 58297.800781 242.094604 105555.203125 284.105011 76571.601562 358.141998 5317065.0 END IONS BEGIN IONS PEPMASS=269.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_020.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0497_Genistein M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O INCHI="InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" INCHIAUX=N/A PUBMED=6776 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579377 SCANS=1 132.0215 82133.703125 133.029404 953899.125 135.008698 114793.601562 135.045105 178868.796875 151.003693 76325.796875 155.050201 87789.898438 157.029602 143770.703125 157.065903 53434.0 159.045197 393112.5 161.024704 52266.398438 167.050201 26769.699219 169.065994 149617.59375 171.044998 44951.300781 173.060699 48546.5 176.011795 26020.699219 180.058105 232644.90625 181.065903 385163.40625 182.037292 35244.300781 183.045197 273936.3125 195.045105 47435.601562 196.053101 179146.90625 197.060898 176902.59375 199.0401 138410.703125 201.055801 310162.6875 213.055603 113779.296875 223.040298 44651.0 224.048096 308944.09375 225.055893 240167.296875 227.035095 97043.203125 240.042404 85416.0 241.050797 116528.203125 268.037415 42487.800781 269.045593 21289814.0 END IONS BEGIN IONS PEPMASS=239.035 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_021.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Anthraflavic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C2C(=O)C3=CC(O)=CC=C3C(=O)C2=C1 INCHI="InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H" INCHIAUX=N/A PUBMED=2678 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579378 SCANS=1 139.055206 18348.5 153.0345 33397.199219 167.050293 224618.5 183.045197 45794.800781 195.045105 996969.1875 210.032303 127429.601562 211.0401 1003638.5 238.027298 232603.796875 239.035004 16159809.0 END IONS BEGIN IONS PEPMASS=387.148 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_022.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0467_Cetirizine M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 INCHI="InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)" INCHIAUX=N/A PUBMED=3120 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579379 SCANS=1 101.023201 26934.800781 185.093307 14336.299805 220.032806 2967.5 327.034088 3270.899902 387.148285 1786317.0 END IONS BEGIN IONS PEPMASS=231.01 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_023.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0016_Diuron M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 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=N/A PUBMED=19988 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579380 SCANS=1 111.984901 3076.399902 149.975296 124938.203125 159.972702 158209.5 185.951996 551788.875 217.9776 5670.399902 231.009796 1468783.25 END IONS BEGIN IONS PEPMASS=307.028 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_024.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0293_Benzophenone-4 M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1 INCHI="InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)" INCHIAUX=N/A PUBMED=4616 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579381 SCANS=1 122.000397 94520.796875 145.029495 199094.5 149.024506 29066.400391 149.996002 101746.703125 154.042297 56365.0 155.0504 40405.199219 157.968002 35999.898438 158.037506 104375.101562 169.029694 33467.800781 182.037399 1055429.75 183.045105 139370.09375 184.052902 173109.203125 185.962906 148959.59375 186.032303 36303.0 197.024796 50250.0 198.032394 131388.0 199.039993 158525.5 200.047897 434588.5 200.986298 78946.898438 201.9944 37012.0 210.032303 663943.6875 211.040207 2043986.75 212.048096 433143.40625 213.957794 498722.0 226.027496 56098.199219 227.071396 2336224.5 228.042892 1459798.625 228.981293 850039.3125 263.002014 384800.40625 264.009888 462057.0 275.002106 31609.0 290.997009 1352378.125 292.004791 241342.796875 307.028198 25332260.0 END IONS BEGIN IONS PEPMASS=285.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_025.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0615_Oxazepam M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O INCHI="InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)" INCHIAUX=N/A PUBMED=3958 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579382 SCANS=1 179.001297 3320.899902 257.048889 38620.199219 285.043701 203736.203125 END IONS BEGIN IONS PEPMASS=319.005 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_026.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0588_Lorazepam M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O INCHI="InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" INCHIAUX=N/A PUBMED=8572 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579383 SCANS=1 116.0131 4186.600098 151.990707 5220.799805 179.985901 2733.199951 255.033707 6259.5 283.028107 170288.0 319.004791 31944.800781 END IONS BEGIN IONS PEPMASS=213.056 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_027.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4-dihydroxybenzophenone" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 INCHI="InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H" INCHIAUX=N/A PUBMED=2797 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579384 SCANS=1 135.008606 6566439.0 141.071106 149193.09375 143.050201 144428.40625 153.019302 1107023.25 154.042496 52134.199219 167.035095 152967.5 167.050095 33901.800781 169.065903 2958129.0 171.045105 187368.203125 213.055603 24947316.0 END IONS BEGIN IONS PEPMASS=213.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_028.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0008_Clofibric Acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(Oc1ccc(Cl)cc1)C(O)=O INCHI="InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)" INCHIAUX=N/A PUBMED=4933 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579385 SCANS=1 126.9953 30965654.0 213.032501 413768.1875 END IONS BEGIN IONS PEPMASS=215.999 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_029.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2356_Propanil M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC(=O)Nc1ccc(Cl)c(Cl)c1 INCHI="InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)" INCHIAUX=N/A PUBMED=3825 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579386 SCANS=1 123.995399 167343.5 159.972595 8080483.5 160.956497 46852.800781 185.951996 13644.700195 215.998703 12207584.0 END IONS BEGIN IONS PEPMASS=253.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_030.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0174_Ketoprofen M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1 INCHI="InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" INCHIAUX=N/A PUBMED=446541 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579387 SCANS=1 161.012604 2780.300049 185.061203 5439.600098 197.060806 348562.40625 209.097397 13307.200195 223.076904 3860.399902 241.087296 6929.399902 253.087204 12481.400391 END IONS BEGIN IONS PEPMASS=319.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_031.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0445_Mycophenolic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O INCHI="InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" INCHIAUX=N/A PUBMED=3961 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579388 SCANS=1 133.065796 16736.599609 135.044998 37740.601562 137.024597 4391.399902 137.060699 15412.400391 147.045105 25730.0 148.052994 25786.599609 149.060898 23394.5 160.052902 14275.700195 161.060806 48927.300781 161.097305 23954.099609 163.0401 21118.900391 163.076599 3566.0 164.048004 21694.0 171.081497 5035.299805 171.118301 4212.600098 173.060898 48840.398438 173.097198 11661.299805 174.068604 6759.899902 177.019394 16334.099609 177.055496 4783.399902 178.027206 16227.0 179.035004 295558.09375 183.081696 13666.400391 186.068207 3210.199951 187.076401 33967.800781 188.084702 6599.200195 189.091904 13926.099609 191.035004 976344.8125 192.042801 272762.8125 193.050797 6297.0 199.1129 49674.800781 200.084503 5482.100098 201.0923 41052.101562 203.035095 82625.5 204.042694 12145.599609 205.050705 403065.1875 206.058701 3188.399902 207.066299 109090.203125 210.069504 3289.899902 215.071396 4830.5 215.108002 61196.101562 217.0504 3662.199951 217.087097 5322.700195 224.032806 52997.398438 225.092102 13241.5 227.071198 5217.600098 228.080002 4645.700195 230.058701 3094.300049 231.066406 52189.0 231.103195 3509.5 232.074493 13077.599609 233.082306 40332.800781 241.087204 11490.200195 243.066605 25103.699219 243.102798 103257.203125 245.082001 104999.796875 258.126587 3248.899902 259.097992 14522.400391 269.081909 58813.800781 275.129089 534425.3125 285.077087 17014.5 287.092499 230221.796875 301.108704 14493.799805 319.118713 3063610.0 END IONS BEGIN IONS PEPMASS=421.155 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_032.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2260_Losartan M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1 INCHI="InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" INCHIAUX=N/A PUBMED=3749 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579389 SCANS=1 113.998199 186715.703125 127.006599 3007561.25 140.014404 8149.100098 155.001801 24633.300781 155.038193 439645.8125 156.046097 68879.898438 157.053894 1554404.875 165.070999 31138.900391 177.071198 6392.0 179.0867 1592211.5 180.057907 16611.300781 185.048904 43712.101562 187.064407 924270.625 188.035797 65418.601562 193.065994 127187.203125 195.081604 288879.40625 207.093094 8142.0 216.082397 10794.799805 223.076401 9628.799805 229.078201 6428.799805 230.097702 7400.200195 241.077393 9447.5 272.144592 111553.601562 277.053711 25186.0 291.069397 97362.203125 292.078094 10435.799805 299.155609 60928.101562 320.10791 52888.601562 333.117401 7079.700195 335.132202 305860.8125 363.138702 88350.296875 393.1492 82339.796875 421.155212 6373141.5 END IONS BEGIN IONS PEPMASS=427.225 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_033.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Irbesartan M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 INCHI="InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" INCHIAUX=N/A PUBMED=2375 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579390 SCANS=1 95.023804 29694.0 110.060204 29300.0 138.079803 153854.703125 139.087601 39326.199219 151.087708 60530.699219 164.095505 308971.09375 175.1241 56434.300781 177.070999 46565.898438 193.134598 8037379.5 195.081497 108189.101562 287.155212 47148.5 353.201904 33591.800781 371.213409 24780.599609 399.218994 354246.40625 427.225006 4586245.0 END IONS BEGIN IONS PEPMASS=429.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_034.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2341_Bicalutamide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F INCHI="InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)" INCHIAUX=N/A PUBMED=7184 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579391 SCANS=1 95.028801 177742.40625 111.0242 210132.09375 137.040695 26349.300781 157.984406 37330.898438 158.992294 637067.0 173.007904 1465212.125 184.037994 4464376.0 185.033203 14857963.0 212.032898 23642.0 227.0439 180177.703125 243.013199 420778.09375 251.0439 84010.703125 255.038696 22287446.0 411.043213 303472.5 429.053802 1237691.75 END IONS BEGIN IONS PEPMASS=193.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_035.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0395_Butylparaben M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCOC(=O)c1ccc(O)cc1 INCHI="InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3" INCHIAUX=N/A PUBMED=15292 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579392 SCANS=1 136.016403 34185.300781 137.024307 32982.601562 193.087006 155588.703125 END IONS BEGIN IONS PEPMASS=174.972 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_036.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4-Dichloro-6-Methylphenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC(Cl)=CC(Cl)=C1O INCHI="InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3" INCHIAUX=N/A PUBMED=91755 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579393 SCANS=1 118.965599 78452.101562 132.981705 20810.5 174.972305 328700.6875 END IONS BEGIN IONS PEPMASS=332.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_037.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0511_Flurtamone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F INCHI="InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3" INCHIAUX=N/A PUBMED=7153 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579394 SCANS=1 134.061005 687015.6875 145.026993 1181548.875 159.042297 96209.898438 161.021698 153335.90625 169.026993 439721.09375 171.042603 195043.296875 183.029999 1203887.5 185.021896 2266982.5 186.055893 129861.0 189.016602 102032.398438 198.053497 1101941.25 207.061203 86505.0 210.053497 75443.296875 227.067398 259733.296875 239.019806 55094.800781 240.027802 300256.8125 247.074005 3469650.25 254.044205 101828.898438 255.050797 55870.800781 255.062607 94340.398438 259.0737 67558.101562 274.060791 187826.40625 275.069 517912.1875 277.085114 142250.5 286.084503 176946.59375 288.064209 72415.296875 291.064301 203077.0 304.095398 685106.625 314.079102 128479.601562 316.059204 422535.0 317.066803 293056.6875 332.090393 41616596.0 END IONS BEGIN IONS PEPMASS=213.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_038.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0277_Mecoprop M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(Oc1ccc(Cl)cc1C)C(O)=O INCHI="InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)" INCHIAUX=N/A PUBMED=6914 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579395 SCANS=1 141.0112 50576524.0 169.042496 126306.0 213.032394 872037.625 END IONS BEGIN IONS PEPMASS=194.918 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_039.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4,6-Trichlorphenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(Cl)C=C(Cl)C=C1Cl INCHI="InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" INCHIAUX=N/A PUBMED=54678486 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579396 SCANS=1 158.941193 16339.0 194.917801 1611304.375 END IONS BEGIN IONS PEPMASS=307.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_040.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Warfarin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O INCHI="InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" INCHIAUX=N/A PUBMED=39042 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579397 SCANS=1 130.042206 82166.0 133.065796 119188.703125 157.065903 80660.796875 161.024399 10588462.0 195.081497 62164.0 206.0737 213543.5 219.081497 38138.699219 221.060806 43499.898438 221.097107 47252.300781 222.068405 46627.800781 223.076294 343323.09375 250.063599 6823440.0 261.092499 63094.5 263.108307 62767.601562 289.087494 65173.5 307.097504 18632278.0 END IONS BEGIN IONS PEPMASS=360.101 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_041.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0009_Bezafibrate M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O INCHI="InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)" INCHIAUX=N/A PUBMED=15842092 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579398 SCANS=1 85.027802 2427748.5 93.033096 14745.0 119.0495 91193.101562 154.0065 4123578.0 162.056 90539.203125 274.063995 10045448.0 360.1008 2546059.5 END IONS BEGIN IONS PEPMASS=278.14 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_042.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0431_Metolachlor OA M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O INCHI="InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)" INCHIAUX=N/A PUBMED=7271 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579399 SCANS=1 134.097504 62747.5 135.081406 70100.5 142.065994 30326.199219 143.073898 38232.101562 144.081894 319066.40625 156.081894 155776.5 158.097595 1211352.25 160.113205 475266.59375 170.097504 118744.898438 172.113205 617483.8125 174.128906 1152829.5 175.100403 159403.296875 189.115906 13728.400391 190.123703 49483.300781 204.139206 82898.796875 206.155106 10065571.0 250.144897 93480.898438 278.139709 206414.59375 END IONS BEGIN IONS PEPMASS=194.918 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_043.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4,5-Trichlorphenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI="InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" INCHIAUX=N/A PUBMED=196978 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579400 SCANS=1 122.963997 3235.600098 158.940994 678788.3125 194.917694 2057349.0 END IONS BEGIN IONS PEPMASS=239.035 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_044.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="1,3-Dihydroxyanthraquinone" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 INCHI="InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H" INCHIAUX=N/A PUBMED=13619 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579401 SCANS=1 155.050201 77742.398438 167.050201 662504.5 183.045502 154287.796875 195.045105 8475233.0 197.024307 404276.1875 210.032303 347473.3125 211.0401 10074281.0 239.034897 70010720.0 END IONS BEGIN IONS PEPMASS=194.918 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_045.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,3,5-Trichlorphenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(Cl)C(Cl)=CC(Cl)=C1 INCHI="InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H" INCHIAUX=N/A PUBMED=11859 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579402 SCANS=1 158.940994 669642.8125 194.917603 3426373.75 END IONS BEGIN IONS PEPMASS=194.918 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_046.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="0954_3,4,5-trichlorophenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1cc(Cl)c(Cl)c(Cl)c1 INCHI="InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H" INCHIAUX=N/A PUBMED=6426849 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579403 SCANS=1 158.940994 19579490.0 194.917694 56546640.0 END IONS BEGIN IONS PEPMASS=328.122 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_047.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0432_Metolachlor ESA M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O INCHI="InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)" INCHIAUX=N/A PUBMED=29393 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579404 SCANS=1 120.959503 6013144.0 134.097397 35806.101562 135.081497 1087610.875 158.097595 83146.296875 174.128998 133638.59375 177.0103 64549.398438 192.0336 668675.125 206.155304 78124.101562 238.054199 40819.398438 256.065186 193942.40625 296.096313 175322.5 328.122498 24371446.0 END IONS BEGIN IONS PEPMASS=345.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_048.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2536_Oryzalin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O INCHI="InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)" INCHIAUX=N/A PUBMED=60846 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579405 SCANS=1 92.012703 77912.101562 95.023697 44766.0 96.007797 89358.296875 106.016098 194899.09375 107.024002 239151.40625 108.031799 118117.0 109.039497 62846.300781 120.019402 45176.398438 122.024002 68530.0 122.047798 50622.0 123.019096 42651.199219 124.027397 37240.5 129.033005 173466.703125 130.040802 57285.800781 131.048706 147048.59375 132.032806 113931.796875 132.056595 54984.699219 133.028 108078.796875 133.040497 94621.796875 134.035797 279801.1875 134.060898 49438.300781 135.020004 129160.203125 135.043701 125109.601562 136.051605 192028.40625 137.035507 75070.0 144.056595 63838.898438 144.069305 79488.398438 145.028107 104519.601562 146.035995 196355.796875 146.048599 52216.199219 146.072205 58052.898438 147.020004 47191.300781 147.043793 894375.125 147.056305 149958.0 148.028 128975.203125 148.051697 44293.601562 149.035599 151219.0 150.030807 233437.203125 151.038605 45791.398438 152.022598 130277.296875 153.017899 46067.101562 156.056595 75176.5 157.064697 125397.0 158.035904 63417.199219 158.072205 71787.601562 159.056396 60398.5 160.051498 201845.796875 160.064194 72949.796875 161.072006 306548.1875 162.030899 117505.101562 163.014694 38965.398438 163.026093 141565.203125 164.009995 44294.0 171.067902 79880.203125 172.051407 70080.296875 173.059601 104849.5 174.067307 679909.8125 175.051407 125315.0 175.075104 89465.601562 176.033905 66262.398438 176.046494 47959.5 176.082794 114987.898438 177.041504 55811.199219 180.028793 275821.0 182.020706 382622.09375 186.010406 73728.398438 190.062103 71528.703125 191.020996 210200.0 191.070007 148802.5 192.028793 209829.796875 192.995102 46499.398438 194.002899 46751.199219 197.003098 46391.199219 199.018295 42417.898438 203.057495 330967.40625 204.065308 83657.398438 211.005203 94190.898438 212.013504 131197.796875 221.067902 161000.59375 222.034393 157569.296875 223.042099 98216.796875 224.050003 64089.0 226.9879 175314.90625 227.000397 83296.601562 228.008301 181148.203125 234.124802 448118.90625 238.029007 67034.898438 238.070602 47990.0 240.044907 166430.0 241.003799 463548.59375 244.002899 142795.203125 256.039795 129238.0 258.055511 95817.296875 267.019287 65187.898438 268.0271 100228.203125 269.03479 49289.300781 272.034912 44742.898438 272.993591 96355.0 281.125488 2967867.25 283.05069 75841.101562 299.045593 279312.6875 309.066406 59686.398438 345.087311 30644836.0 END IONS BEGIN IONS PEPMASS=434.22 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_049.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2269_Valsartan M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O INCHI="InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" INCHIAUX=N/A PUBMED=1483 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579406 SCANS=1 83.0485 11297.900391 99.0802 32777.101562 100.0755 115001.898438 101.059601 153047.09375 114.091499 33633.699219 116.0709 1040622.1875 125.096703 73628.796875 141.128403 187292.0 154.123703 5898.399902 156.139404 362262.0 164.063202 96365.898438 165.071198 45781.5 167.050293 35773.0 178.078705 393425.0 179.086594 2932162.0 180.057907 36287.800781 181.065903 25712.099609 190.066406 9311.700195 192.058304 81462.796875 192.081894 579008.0 193.065903 135341.703125 194.097702 23057.5 195.044998 36065.800781 195.081299 10549.599609 200.129196 28390.599609 204.082306 53175.101562 205.102203 33936.300781 206.084702 71804.203125 207.092697 126776.101562 209.061295 9785.900391 210.068893 11553.799805 221.134003 7856.0 222.103897 13367.200195 223.076294 25987.900391 234.0914 34069.699219 234.128296 8313.299805 235.098907 288665.59375 248.144302 64188.0 250.109802 27885.5 276.150696 315623.59375 278.154785 25924.900391 294.150696 42960.199219 304.156799 298822.1875 307.145111 217057.296875 316.205994 9865.299805 332.201904 97462.101562 334.167908 6633.600098 334.217896 10923.900391 350.162109 956615.1875 362.223694 28273.300781 390.229797 25498.599609 391.203094 192828.40625 406.213715 25904.300781 416.209198 13748.900391 434.219696 4848616.5 END IONS BEGIN IONS PEPMASS=326.766 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_050.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4,6-Tribromphenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(Br)C=C(Br)C=C1Br INCHI="InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" INCHIAUX=N/A PUBMED=3037 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579407 SCANS=1 266.753387 2904.199951 326.766205 659108.6875 END IONS BEGIN IONS PEPMASS=266.999 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_051.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2587_Dichlorophen M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C(Cl)C=C1CC1=C(O)C=CC(Cl)=C1 INCHI="InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2" INCHIAUX=N/A PUBMED=8425 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579408 SCANS=1 126.995201 48636856.0 231.021301 178863.703125 266.998505 30732638.0 END IONS BEGIN IONS PEPMASS=217.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_052.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2-Benzyl-4-chlorophenol M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1 INCHI="InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2" INCHIAUX=N/A PUBMED=3352 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579409 SCANS=1 181.066101 10323.700195 217.042694 796872.875 END IONS BEGIN IONS PEPMASS=434.931 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_053.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0062_Fipronil M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)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=N/A PUBMED=6950 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579410 SCANS=1 81.9739 27994.0 143.005203 83659.101562 148.991394 32452.0 150.003296 136447.0 160.001404 22536.800781 162.003799 21628.099609 163.011307 538489.8125 170.009796 1407118.375 172.982895 19996.400391 182.009796 821485.375 183.017593 4985883.5 201.998505 89166.203125 208.958298 99080.796875 212.949203 253720.5 214.989594 28882.900391 216.978806 133409.90625 217.986404 1164941.875 223.983307 86857.601562 227.983398 25546.199219 228.943695 29775.199219 233.981293 216619.796875 235.955795 39381.398438 236.997696 20765.699219 242.984894 172003.5 243.989594 1601487.0 244.921402 31602.699219 245.981903 22429.5 249.958603 11509768.0 253.986694 398818.6875 255.9897 34149.601562 262.952393 34319.398438 267.989594 921319.1875 271.984497 97354.0 277.9534 5181366.5 278.996613 31722.0 280.957092 484814.1875 281.992615 1794218.875 283.000793 32445.300781 287.9617 573088.5 303.956696 108263.898438 317.969299 3545735.75 329.959686 19401500.0 332.963501 447585.1875 348.932892 80626.203125 350.987488 157033.5 364.928314 107610.398438 365.936096 983188.875 398.954895 2445299.25 434.93161 2803552.5 END IONS BEGIN IONS PEPMASS=239.067 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_054.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Dinoseb M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC(C)c1cc(cc(c1O)N(=O)=O)N(=O)=O INCHI="InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3" INCHIAUX=N/A PUBMED=64139 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579411 SCANS=1 51.995399 11234.0 136.0401 14338.099609 176.035095 29575.699219 177.042603 17904.400391 178.050903 12901.799805 179.071106 47407.800781 180.030594 14240.5 192.066895 164571.296875 193.025497 357204.0 194.045898 408711.6875 207.041199 53056.898438 208.061493 16043.799805 209.020798 14400.5 209.069702 27539.599609 210.028503 19561.599609 221.056396 20065.699219 222.064606 26927.900391 239.067398 2796844.0 END IONS BEGIN IONS PEPMASS=314.02 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_055.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2254_Efavirenz M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 INCHI="InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" INCHIAUX=N/A PUBMED=3078139 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579412 SCANS=1 111.005501 15398.400391 126.011299 4401.899902 151.990906 19923.800781 161.022095 21676.5 164.050903 3475.600098 198.011597 11966.700195 200.027298 62699.699219 202.006393 19439.699219 203.985794 6347.100098 206.022598 4655.600098 208.040497 28549.5 210.011795 16338.200195 214.047394 29825.199219 215.013901 5059.0 216.022293 54731.101562 218.001205 3849.899902 221.992996 45429.0 224.972107 2806.399902 226.0065 23262.800781 230.018005 116621.0 232.986496 3207.300049 241.9991 214054.59375 244.017197 335390.8125 245.994202 3602.300049 246.013107 6904.700195 247.973801 5661.0 250.0242 107118.203125 254.001404 15952.900391 270.029907 27950.599609 272.012512 4190.600098 274.007385 22269.699219 294.014099 4768.5 296.009613 20493.900391 314.020294 1089473.0 END IONS BEGIN IONS PEPMASS=222.023 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_001.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=5-Aminonaphthalene-2-sulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O INCHI="InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)" INCHIAUX= PUBMED=8101 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579413 SCANS=1 107.049103 11496.099609 131.050201 12601.5 157.053299 11285.700195 158.061096 2146837.0 222.022995 10585360.0 END IONS BEGIN IONS PEPMASS=450.926 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_056.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2605_Fipronil sulfone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F INCHI="InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2" INCHIAUX=N/A PUBMED=4044 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579414 SCANS=1 132.957504 1238146.625 148.007004 36604.398438 148.991104 38922.398438 150.003403 229791.09375 170.009705 1034547.625 182.009705 605009.8125 183.017593 4697267.0 194.009598 29730.800781 198.003098 164015.5 201.998505 45757.398438 207.010605 153635.296875 211.006195 27200.199219 216.979401 132673.09375 216.992203 100792.398438 217.986496 2140823.0 218.009705 2269510.5 226.009903 164217.90625 227.017502 365371.59375 233.981293 2401564.25 235.024094 96511.296875 241.979996 256978.203125 243.989502 8996227.0 246.0159 3936656.0 246.989594 26793.0 251.0186 158952.296875 253.987396 28136.599609 257.980804 74728.0 257.992798 141717.296875 259.984497 364768.59375 261.986389 2012510.375 271.984314 316951.59375 281.992493 16298901.0 283.000397 2984749.0 283.9841 135301.40625 284.979492 110311.101562 297.987396 1651802.0 300.990692 234437.40625 313.983704 32532.400391 345.954498 558684.125 414.94989 25084566.0 450.926605 7847395.0 END IONS BEGIN IONS PEPMASS=286.969 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_002.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,7-Naphthalenedisulfonic acid" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O INCHI="InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)" INCHIAUX= PUBMED=60073 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579415 SCANS=1 143.050293 730689.1875 159.045502 4983.899902 206.004395 6564.5 207.012207 2890253.75 223.007202 15932.299805 286.968994 3266782.5 END IONS BEGIN IONS PEPMASS=240.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_057.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=0246_Mefenamic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cc1cccc(Nc2ccccc2C(O)=O)c1C INCHI="InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)" INCHIAUX=N/A PUBMED=84907 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579416 SCANS=1 179.086502 193611.5 180.081802 440750.59375 192.081802 449694.1875 194.097397 319494.8125 196.113098 14886420.0 240.102905 8074073.5 END IONS BEGIN IONS PEPMASS=223.007 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_003.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=1-Naphthol-5-sulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=CC2=C(C=CC=C12)S(O)(=O)=O INCHI="InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)" INCHIAUX= PUBMED=60378 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579417 SCANS=1 143.050201 255766.40625 158.037399 55048.300781 159.045105 832484.625 221.999298 13045.900391 223.007004 7569678.5 END IONS BEGIN IONS PEPMASS=189.947 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_004.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Clopyralid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)c1nc(Cl)ccc1Cl INCHI="InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)" INCHIAUX= PUBMED=14797 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579418 SCANS=1 145.957001 502430.90625 189.946701 35911.898438 END IONS BEGIN IONS PEPMASS=422.819 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_058.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=1706_Bromochlorophen M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O INCHI="InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2" INCHIAUX=N/A PUBMED=17857 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579419 SCANS=1 124.979401 28977.199219 204.906097 7087019.5 342.893188 228262.09375 386.843201 21103.099609 422.819702 4836965.5 END IONS BEGIN IONS PEPMASS=276.031 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_005.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Azathioprine M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1C=NC(=C1SC1=C2NC=NC2=NC=N1)[N+]([O-])=O INCHI="InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)" INCHIAUX= PUBMED=2178 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579420 SCANS=1 134.023193 15878.200195 138.984299 2793.5 144.031494 4246.399902 158.003006 188997.5 229.029907 6388.399902 230.037399 5179.0 276.030914 577916.125 END IONS BEGIN IONS PEPMASS=171.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_059.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=isophorone diamine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1(CC(CC(C1)(C)CN)N)C INCHI="InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3" INCHIAUX=N/A PUBMED=8082 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579421 SCANS=1 57.07 1974837.125 67.054298 2664254.25 69.069901 3085167.5 71.085602 4126977.0 79.054199 493514.0 81.069901 31949346.0 83.085602 398318.0 95.085503 31997534.0 109.101196 1509622.875 137.132401 68383064.0 154.158997 285773312.0 171.185501 162757344.0 END IONS BEGIN IONS PEPMASS=194.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_006.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=N-Acetyl Mesalazine M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(O)C(=C1)C(O)=O INCHI="InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)" INCHIAUX= PUBMED=58958 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579422 SCANS=1 132.045395 35312.398438 134.024506 13102.400391 149.048294 17510.400391 150.056 5876752.5 194.045898 2169411.25 END IONS BEGIN IONS PEPMASS=86.0964 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_060.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Piperidin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1CCNCC1 INCHI="InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" INCHIAUX=N/A PUBMED=4091 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579423 SCANS=1 67.054199 154857.703125 69.069801 4799086.0 86.096199 151825584.0 END IONS BEGIN IONS PEPMASS=216.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_007.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Captopril M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O INCHI="InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" INCHIAUX= PUBMED=40130 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579424 SCANS=1 126.092003 2925.600098 130.033005 4014.699951 138.092606 7091.299805 170.082306 5363.0 182.082306 118530.5 216.070404 19528.0 END IONS BEGIN IONS PEPMASS=130.109 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_061.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0331_Metformin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C(=N)N=C(N)N INCHI="InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" INCHIAUX=N/A PUBMED=8007 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579425 SCANS=1 60.055801 70230176.0 68.024399 478118.5 71.060402 26097738.0 85.050903 15439171.0 88.086899 14904334.0 113.082199 7469747.0 130.108704 54164940.0 END IONS BEGIN IONS PEPMASS=351.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_008.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=4-Methylumbelliferyl glucuronide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC(=O)OC2=CC(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12 INCHI="InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12+,13+,14-,16+/m0/s1" INCHIAUX= PUBMED=2015562 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579426 SCANS=1 98.009102 3012.300049 129.018906 28955.300781 130.042404 3622.800049 131.050095 26157.199219 133.029297 21287.0 147.045197 12631.900391 157.014404 18925.900391 175.024902 279877.1875 175.0401 1559947.25 351.072113 268055.8125 END IONS BEGIN IONS PEPMASS=74.0964 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_062.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Butylamin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCN INCHI="InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" INCHIAUX=N/A PUBMED=1639 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579427 SCANS=1 53.002399 101004.203125 53.9977 27326.599609 55.054401 20987.5 56.049599 17936.300781 57.07 7107015.0 74.096497 3088866.5 END IONS BEGIN IONS PEPMASS=248.001 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_009.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Clothianidin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O INCHI="InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" INCHIAUX= PUBMED=184723 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579428 SCANS=1 95.023598 7886.600098 117.951797 8995.0 122.035599 16776.199219 139.026505 18606.099609 150.000397 42889.5 151.008499 7602.600098 165.023895 103446.601562 166.031799 40277.699219 168.023804 6378.299805 195.022003 4888.100098 208.018295 3693.199951 212.025604 22999.099609 248.001404 74303.5 END IONS BEGIN IONS PEPMASS=85.0509 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_063.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="3-Amino-1,2,4-triazol" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=NNC=N1 INCHI="InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)" INCHIAUX=N/A PUBMED=8083 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579429 SCANS=1 57.044899 5695655.5 58.0401 1949813.625 85.050797 176740944.0 END IONS BEGIN IONS PEPMASS=213.964 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_010.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2-Benzothiazolesulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)" INCHIAUX= PUBMED=28443 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579430 SCANS=1 134.006897 14585956.0 150.001907 2653351.75 213.963806 16551098.0 END IONS BEGIN IONS PEPMASS=88.0757 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_064.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Morpholin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1COCCN1 INCHI="InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" INCHIAUX=N/A PUBMED=7955 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579431 SCANS=1 60.044498 154215.59375 68.0495 287139.40625 70.065102 13310395.0 71.012802 81850.601562 88.0756 66217888.0 END IONS BEGIN IONS PEPMASS=305.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_011.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Fluconazole M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F INCHI="InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" INCHIAUX= PUBMED=3248 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579432 SCANS=1 92.081902 2932.600098 108.019203 22065.199219 111.042702 2793.199951 122.0354 18325.199219 149.057693 3046.600098 191.068695 488234.3125 END IONS BEGIN IONS PEPMASS=127.073 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_065.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0783_Melamine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Nc1nc(N)nc(N)n1 INCHI="InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)" INCHIAUX=N/A PUBMED=8859 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579433 SCANS=1 60.055801 670315.375 68.024399 482404.1875 85.050903 11650681.0 110.046097 483450.6875 127.072601 75366744.0 END IONS BEGIN IONS PEPMASS=327.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_012.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Labetalol M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 INCHI="InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)" INCHIAUX= PUBMED=3734 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579434 SCANS=1 106.041298 22998.699219 118.028999 11839.700195 131.037598 50587.898438 132.045303 52431.398438 133.053101 15572.599609 146.024704 5693.700195 149.048203 62203.101562 157.040802 42047.601562 158.048798 3108.800049 159.056198 6591.399902 175.0513 91802.703125 176.059097 153983.203125 177.066895 7077.299805 185.071899 4520.0 187.087708 13394.0 199.087799 3317.699951 266.155396 63463.800781 291.150299 124443.898438 309.160797 474030.6875 327.171387 1028868.375 END IONS BEGIN IONS PEPMASS=103.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_066.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2584_Guanylurea M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=N)NC(N)=O INCHI="InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)" INCHIAUX=N/A PUBMED=31230 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579435 SCANS=1 60.055801 26287896.0 61.039799 161263.203125 69.0084 85220.898438 86.034897 5096123.0 103.061401 4096729.5 END IONS BEGIN IONS PEPMASS=469.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_013.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=7-Hydroxymethotrexat M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O INCHI="InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)" INCHIAUX= PUBMED=4532295 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579436 SCANS=1 120.044998 5867.799805 146.047195 14992.5 147.031403 17819.099609 149.047607 3661.100098 149.072403 5037.200195 150.055893 21065.400391 161.072205 13155.099609 162.042297 7473.200195 189.053207 44026.5 190.060898 44587.800781 191.068298 3235.600098 191.119003 5552.600098 234.1017 10506.900391 235.109299 16770.599609 237.083893 3342.300049 278.09259 3472.699951 279.098785 21487.599609 340.116486 62113.101562 425.169403 17423.199219 451.148285 5599.5 456.161713 3915.0 469.158997 190631.90625 END IONS BEGIN IONS PEPMASS=151.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_067.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4`-Aminoacetanilide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(N)C=C1 INCHI="InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)" INCHIAUX=N/A PUBMED=10328 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579437 SCANS=1 65.038597 243073.0 82.065102 257019.703125 92.0494 5920664.5 93.057198 296268.09375 106.065002 486304.40625 108.0681 1536534.5 109.075897 55484264.0 110.059898 2449283.25 133.075897 3815480.5 134.059998 143412.59375 151.086502 74547112.0 END IONS BEGIN IONS PEPMASS=195.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_014.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=4-Fluorobenzoylpropionic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)CCC(=O)C1=CC=C(F)C=C1 INCHI="InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)" INCHIAUX= PUBMED=91589 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579438 SCANS=1 149.040695 54730.699219 151.056503 530509.8125 195.046494 4818.200195 END IONS BEGIN IONS PEPMASS=120.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_068.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Indolin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1CC2=CC=CC=C2N1 INCHI="InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2" INCHIAUX=N/A PUBMED=4075 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579439 SCANS=1 77.0383 298480.90625 79.054199 499165.5 91.0541 646654.875 93.057198 537712.0 93.069801 2029545.0 94.065002 1120723.875 103.0541 5116646.5 118.065002 2406960.25 119.072899 604306.3125 120.080597 294769408.0 END IONS BEGIN IONS PEPMASS=154.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_069.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2565_5-Aminosalicyls?_ure (Mesalazine) M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=CC(C(O)=O)=C(O)C=C1 INCHI="InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)" INCHIAUX=N/A PUBMED=1049 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579440 SCANS=1 55.018002 144099.796875 63.023201 34599.800781 67.054298 346512.1875 72.044403 34866.699219 80.0494 804088.625 81.033401 29853.300781 91.054199 273627.40625 92.0494 213718.703125 108.044296 5633687.5 136.0392 26173398.0 154.049805 19279852.0 END IONS BEGIN IONS PEPMASS=294.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_015.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=N4-Acetylsulfamethoxazole M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 INCHI="InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)" INCHIAUX= PUBMED=58771 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579441 SCANS=1 134.061005 5009006.0 150.056107 454003.3125 178.050903 110618.5 198.023102 9133736.0 294.055511 3260593.75 END IONS BEGIN IONS PEPMASS=80.0495 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_070.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Pyridin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC=NC=C1 INCHI=InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H INCHIAUX=N/A PUBMED=408 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579442 SCANS=1 80.0494 309029952.0 96.044296 436354.59375 END IONS BEGIN IONS PEPMASS=424.155 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_016.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Domperidone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2 INCHI="InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)" INCHIAUX= PUBMED=3039 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579443 SCANS=1 131.024994 4334.600098 133.040497 18253.800781 165.994003 16740.599609 167.001694 141702.296875 190.098694 4100.200195 250.075195 7355.5 424.154907 230293.90625 END IONS BEGIN IONS PEPMASS=309.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_017.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Sulfadimethoxine M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 INCHI="InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" INCHIAUX= PUBMED=5132 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579444 SCANS=1 67.055397 2738.199951 154.062103 3648.199951 185.013199 3159.5 202.025497 2674.899902 213.078995 3651.0 309.066406 103402.101562 END IONS BEGIN IONS PEPMASS=177.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_071.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Cotinine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1C(c2cccnc2)CCC1=O INCHI="InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3" INCHIAUX=N/A PUBMED=5801 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579445 SCANS=1 70.065201 2110167.25 80.0495 126294864.0 98.060097 49740292.0 106.0653 500105.1875 118.065201 4500640.0 120.080803 2620591.5 146.060104 14418869.0 149.070999 2647718.75 159.091904 933829.0 177.102295 471690624.0 END IONS BEGIN IONS PEPMASS=254.997 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_018.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=4-Methylumbelliferyl sulfate M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC(=O)OC2=CC(OS(O)(=O)=O)=CC=C12 INCHI="InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)" INCHIAUX= PUBMED=76536 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579446 SCANS=1 131.050003 97836.0 133.029297 77074.296875 147.044998 52627.800781 175.039993 12309776.0 254.996902 2159405.75 END IONS BEGIN IONS PEPMASS=110.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_072.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Aminophenol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C(O)C=CC=C1 INCHI="InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" INCHIAUX=N/A PUBMED=9731 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579447 SCANS=1 65.038696 10645616.0 67.054298 387622.59375 82.065102 1645655.125 92.0494 71221264.0 93.033501 8544763.0 110.059998 246573232.0 END IONS BEGIN IONS PEPMASS=112.056 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_073.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Fluoranilin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=CC=C(F)C=C1 INCHI="InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" INCHIAUX=N/A PUBMED=6115 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579448 SCANS=1 50.015301 889681.8125 51.023102 960660.625 65.038597 8450188.0 71.029198 2403710.75 75.022797 1312231.625 79.017799 753906.125 85.0448 3100261.25 92.0494 94593360.0 95.028999 1735875.875 111.047798 6318299.0 112.055603 652605504.0 123.035301 12310561.0 END IONS BEGIN IONS PEPMASS=344.107 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_019.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Omeprazole M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C INCHI="InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" INCHIAUX= PUBMED=4433 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579449 SCANS=1 147.020004 66309.0 178.992004 238247.09375 194.015503 396864.90625 344.108398 7162.5 END IONS BEGIN IONS PEPMASS=193.051 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_020.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Monoethyl phthalate M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)C1=CC=CC=C1C(O)=O INCHI="InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)" INCHIAUX= PUBMED=67856 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579450 SCANS=1 134.037003 16750.900391 147.008804 31771.199219 147.044998 4840.5 149.060699 55159.699219 165.019501 5535.600098 179.034805 6872.399902 193.050598 152886.5 END IONS BEGIN IONS PEPMASS=94.0651 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_074.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Anilin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=CC=CC=C1 INCHI="InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" INCHIAUX=N/A PUBMED=76079 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579451 SCANS=1 51.023102 426369.6875 53.038799 3910457.75 55.018002 192011.796875 67.054298 230614.40625 77.038597 2392186.75 81.033501 572681.625 93.057297 655982.6875 94.065102 113483736.0 105.044701 2787084.0 END IONS BEGIN IONS PEPMASS=375.193 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_021.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Enalapril M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O INCHI="InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1" INCHIAUX= PUBMED=4534998 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579452 SCANS=1 105.112701 2806.399902 114.055199 134616.40625 126.092102 50548.898438 158.097 3278.300049 168.067093 2960.699951 170.082199 12603.5 186.092102 3793.100098 375.192505 229825.40625 END IONS BEGIN IONS PEPMASS=137.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_075.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-aminobenzamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC(=CC=C1C(=O)N)N INCHI="InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)" INCHIAUX=N/A PUBMED=7515 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579453 SCANS=1 65.038597 897721.125 68.0495 462380.59375 77.038597 372947.90625 81.07 263630.1875 92.0495 5325992.5 93.057198 306843.3125 94.065102 42650020.0 95.049202 442725.6875 110.060097 894586.875 119.060402 251203.703125 120.044403 221510864.0 137.070908 69466024.0 END IONS BEGIN IONS PEPMASS=170.945 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_022.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=4-Bromophenol M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1ccc(Br)cc1 INCHI="InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H" INCHIAUX= PUBMED=13842573 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579454 SCANS=1 142.946594 16576.599609 170.945099 246863.90625 END IONS BEGIN IONS PEPMASS=108.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_076.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=N-Methylanilin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNC1=CC=CC=C1 INCHI="InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" INCHIAUX=N/A PUBMED=403 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579455 SCANS=1 66.046501 365356.3125 80.0495 273147.0 91.054199 1305723.625 92.0494 346960.1875 93.057297 202538224.0 108.080704 197660144.0 END IONS BEGIN IONS PEPMASS=110.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_077.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Aminophenol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=CC=C(O)C=C1 INCHI="InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" INCHIAUX=N/A PUBMED=10439 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579456 SCANS=1 55.018101 10780.299805 65.038597 766281.0 67.041603 20009.5 67.054298 60171.898438 80.0495 30529.599609 82.065102 355278.8125 92.0494 822414.1875 93.033401 758746.375 93.057198 45794.601562 109.0522 86234.703125 110.059998 9873000.0 121.039597 112646.296875 END IONS BEGIN IONS PEPMASS=251.083 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_023.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2-Hydroxycarbamazepine M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)N1c2ccccc2CC(=O)c2ccccc12 INCHI="InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)" INCHIAUX= PUBMED=31608 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579457 SCANS=1 166.066299 90385.296875 180.082001 24489.599609 182.061295 2956.600098 207.069 92818.796875 208.076797 544212.375 251.082703 468184.1875 END IONS BEGIN IONS PEPMASS=95.0604 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_078.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Aminopyridin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=NC=CC=C1 INCHI="InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)" INCHIAUX=N/A PUBMED=2723650 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579458 SCANS=1 67.054298 367242.8125 78.033798 2376234.0 95.060303 129766840.0 END IONS BEGIN IONS PEPMASS=487.213 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_024.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Vardenafil M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI="InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)" INCHIAUX= PUBMED=99300 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579459 SCANS=1 132.032593 4499.899902 133.040405 3224.199951 135.019501 3481.5 137.154205 2955.699951 160.1987 3490.800049 163.014801 4059.600098 164.022903 15057.099609 204.0242 3100.199951 229.073395 6416.600098 282.112305 144251.90625 285.099396 146918.40625 286.107208 15113.5 288.085999 5183.299805 310.143188 4304.200195 459.18219 251811.296875 487.213196 366893.40625 END IONS BEGIN IONS PEPMASS=103.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_079.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0968_Ethylenethiourea M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=S=C1NCCN1 INCHI="InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)" INCHIAUX=N/A PUBMED=7953 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579460 SCANS=1 58.995098 130810.0 60.055801 4949741.5 69.0448 374162.5 76.021599 405646.90625 86.005898 2235487.5 86.034897 973659.1875 103.032402 89560536.0 END IONS BEGIN IONS PEPMASS=472.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_025.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Raloxifene M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI="InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2" INCHIAUX= PUBMED=4859 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579461 SCANS=1 93.033096 48293.0 181.065598 5578.700195 211.022095 60171.300781 212.029999 76390.601562 229.032593 7203.200195 238.009399 5487.200195 239.017197 553816.8125 240.024994 388313.40625 241.032898 276063.59375 253.032898 7677.899902 266.004303 21684.800781 266.04129 4482.399902 267.012299 160805.703125 303.048492 12643.5 305.026886 4077.699951 315.048706 6686.200195 316.055908 17003.099609 331.042694 43646.898438 332.051086 77224.703125 343.043213 56519.199219 350.121796 13139.799805 359.038696 56891.5 360.046204 1347710.0 361.053986 801702.625 374.061493 6620.700195 378.117401 5680.299805 387.069702 15010.400391 472.158813 3798699.0 END IONS BEGIN IONS PEPMASS=211.972 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_026.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=4'-Bromacetanilide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(Br)C=C1 INCHI="InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" INCHIAUX= PUBMED=7399 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579462 SCANS=1 169.961105 120451.898438 211.971695 337274.3125 END IONS BEGIN IONS PEPMASS=122.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_080.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="2,4,6-Trimethylpyridin" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC(C)=NC(C)=C1 INCHI="InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" INCHIAUX=N/A PUBMED=74208 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579463 SCANS=1 79.054199 733249.625 81.069901 520645.3125 106.065002 302187.59375 107.0728 612868.125 121.088699 429672.59375 122.096397 223113008.0 124.0756 311515.40625 END IONS BEGIN IONS PEPMASS=95.0604 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_081.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=3-Methylpyridazin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC=CN=N1 INCHI="InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3" INCHIAUX=N/A PUBMED=7971 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579464 SCANS=1 65.038597 506403.6875 67.041702 1475324.0 67.054298 401974.59375 68.0495 3848936.25 78.033897 579809.8125 95.060303 216129056.0 END IONS BEGIN IONS PEPMASS=245.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_027.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,2',4,4'-Tetrahydroxybenzophenone " M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1 INCHI="InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H" INCHIAUX= PUBMED=8253 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579465 SCANS=1 129.070496 19205.099609 131.050003 19720.099609 135.008606 14295693.0 153.019302 4226572.5 156.0578 69700.0 157.065903 129988.101562 158.037292 44555.601562 159.045105 336027.09375 167.034897 398749.90625 177.055695 111726.703125 201.055603 363125.40625 227.034698 175998.59375 245.045502 10558904.0 END IONS BEGIN IONS PEPMASS=96.0444 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_082.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=3-Pyridinol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=CN=C1 INCHI="InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H" INCHIAUX=N/A PUBMED=6046 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579466 SCANS=1 67.041702 21885.400391 68.0495 254000.59375 78.033798 16847.900391 96.044403 11034976.0 END IONS BEGIN IONS PEPMASS=165.056 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_028.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Ethylparaben M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)c1ccc(O)cc1 INCHI="InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3" INCHIAUX= PUBMED=13846749 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579467 SCANS=1 121.028999 10850.099609 136.016495 176964.703125 137.024399 379848.3125 165.055695 744293.125 END IONS BEGIN IONS PEPMASS=117.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_083.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0436_N-Nitrosomorpholine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=NN1CCOCC1 INCHI=InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2 INCHIAUX=N/A PUBMED=13387 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579468 SCANS=1 56.049599 742559.125 57.057499 1736838.125 59.049301 14001968.0 71.049103 43422.0 72.044403 187976.90625 73.039703 3346471.5 86.059998 9610584.0 87.067802 15228319.0 117.065804 40289716.0 END IONS BEGIN IONS PEPMASS=218.931 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_029.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=4-Iodphenol M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C(I)C=C1 INCHI="InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" INCHIAUX= PUBMED=10432 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579469 SCANS=1 126.904701 1652754.5 218.931305 680913.3125 END IONS BEGIN IONS PEPMASS=100.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_084.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0685_N-Methyl-2-pyrrolidone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1CCCC1=O INCHI="InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" INCHIAUX=N/A PUBMED=7417 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579470 SCANS=1 58.028801 8414726.0 69.033501 6723048.0 71.049103 976045.1875 72.080803 537133.1875 82.065102 1973744.0 98.059898 1540732.75 100.0755 340936128.0 END IONS BEGIN IONS PEPMASS=294.088 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_030.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Mebendazole M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1 INCHI="InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" INCHIAUX= PUBMED=3890 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579471 SCANS=1 157.028107 12791.400391 262.062286 784133.375 294.088593 41202.800781 END IONS BEGIN IONS PEPMASS=136.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_085.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=3`-Aminoacetophenon M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)C1=CC(N)=CC=C1 INCHI="InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3" INCHIAUX=N/A PUBMED=9256 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579472 SCANS=1 53.038799 92348.601562 65.038696 111226.101562 77.038498 288710.0 91.054199 5392168.0 93.057098 172998.203125 94.065102 48843736.0 95.049103 254106.296875 119.049103 1517991.25 136.075607 69262312.0 147.055206 134060.296875 END IONS BEGIN IONS PEPMASS=160.957 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_031.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4-Dichlorophenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1ccc(Cl)cc1Cl INCHI="InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" INCHIAUX= PUBMED=8140 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579473 SCANS=1 124.9795 180969.90625 132.981506 6526.700195 160.956696 1027263.1875 END IONS BEGIN IONS PEPMASS=86.0059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_086.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Thiazol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=S1C=CN=C1 INCHI=InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H INCHIAUX=N/A PUBMED=8027 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579474 SCANS=1 57.987301 21757.800781 58.995098 389643.90625 86.005898 14953255.0 END IONS BEGIN IONS PEPMASS=210.005 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_032.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=6-Ethoxy-2-mercaptobenzothiazole M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC1=CC=C2N=C(S)SC2=C1 INCHI="InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)" INCHIAUX= PUBMED=627838 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579475 SCANS=1 152.971207 4465.399902 180.966095 613662.1875 210.005203 115155.796875 END IONS BEGIN IONS PEPMASS=68.0495 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_087.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Pyrrol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N1C=CC=C1 INCHI=InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INCHIAUX=N/A PUBMED=18922 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579476 SCANS=1 53.002399 6347.899902 68.049599 2177870.0 END IONS BEGIN IONS PEPMASS=217.033 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_033.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="4,4'-Thiodiphenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C(SC2=CC=C(O)C=C2)C=C1 INCHI="InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" INCHIAUX= PUBMED=16612 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579477 SCANS=1 123.998299 530641.875 217.032898 428128.8125 END IONS BEGIN IONS PEPMASS=445.187 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_034.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Estrone-3-(beta-D-glucuronide) M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)[C@@H]1CCC2=O INCHI="InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1" INCHIAUX= PUBMED=103124 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579478 SCANS=1 129.018997 75437.0 145.065796 20290.599609 157.014008 27240.0 161.024307 5710.100098 175.024796 310288.59375 269.154694 1376819.625 427.176208 16501.5 445.186707 2280686.5 END IONS BEGIN IONS PEPMASS=95.0604 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_088.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Methylpyrimidin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC=NC=N1 INCHI="InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3" INCHIAUX=N/A PUBMED=2151 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579479 SCANS=1 67.054298 132783.5 68.0495 1091548.5 78.033798 134597.90625 95.060303 35616760.0 END IONS BEGIN IONS PEPMASS=179.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_035.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Propylparaben M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCOC(=O)c1ccc(O)cc1 INCHI="InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3" INCHIAUX= PUBMED=6907 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579480 SCANS=1 136.016602 334080.8125 137.024399 315630.09375 179.071396 1389416.5 END IONS BEGIN IONS PEPMASS=204.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_089.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0075_4-Aminoantipyrine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1N(C(=O)C(N)=C1C)c1ccccc1 INCHI="InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3" INCHIAUX=N/A PUBMED=6957 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579481 SCANS=1 56.049702 19832652.0 58.0653 629940.0 68.049599 273138.59375 77.038597 46821.699219 83.060402 4712337.5 84.068199 36493.0 85.076103 2727487.5 94.065201 4141587.75 95.049103 97009.601562 104.0495 788472.875 106.0653 29365.699219 109.064796 88235.601562 111.055298 1369125.0 118.065201 416906.6875 120.044403 62039.800781 123.080597 21584.699219 128.049393 103720.0 130.065201 226031.59375 131.060394 29825.400391 132.044403 100657.601562 132.080902 122919.398438 134.059998 23865.800781 141.091003 23453.800781 142.065201 69697.203125 144.080597 26729.699219 145.076096 647355.8125 146.060104 1647980.375 147.091904 22762.800781 158.060104 497408.1875 159.091705 4919520.0 160.076004 56470.0 161.071198 24060.0 161.094894 26952.599609 163.086304 24753.599609 170.060104 56261.300781 172.063095 80542.703125 173.071106 1238455.375 176.118195 190870.09375 177.102402 71531.703125 185.070999 74098.0 187.0867 4135727.0 188.082001 35820.398438 189.089798 1014780.1875 204.113297 14116768.0 END IONS BEGIN IONS PEPMASS=166.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_090.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0911_Phthalamic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)C1=CC=CC=C1C(O)=O INCHI="InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" INCHIAUX=N/A PUBMED=1474 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579482 SCANS=1 59.049301 4942.5 65.038597 28084.900391 72.044502 4916.5 87.044098 48304.699219 93.033501 20884.800781 111.0439 5674.899902 120.044403 10746.299805 121.028503 193259.59375 121.039703 27610.400391 124.039299 6974.600098 130.028793 102436.796875 138.055206 11364.099609 148.039307 514665.6875 149.023407 4845701.0 166.050003 21341.400391 END IONS BEGIN IONS PEPMASS=397.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_036.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Propoxycarbazone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C INCHI="InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)" INCHIAUX= PUBMED=154427 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579483 SCANS=1 113.022102 5529768.0 114.0299 24898.800781 156.077805 2030716.25 397.08139 19702.0 END IONS BEGIN IONS PEPMASS=157.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_091.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="2,2-Dipyridyl" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC=C(N=C1)C1=CC=CC=N1 INCHI=InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H INCHIAUX=N/A PUBMED=7812 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579484 SCANS=1 78.0336 338438.8125 96.044296 416973.0 130.065002 1968059.625 156.068405 209338.40625 157.075897 133649408.0 END IONS BEGIN IONS PEPMASS=218.962 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_037.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4-Dichlorophenoxyacetic acid" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)COc1ccc(Cl)cc1Cl INCHI="InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" INCHIAUX= PUBMED=1441 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579485 SCANS=1 124.9795 1172732.0 160.956604 35765548.0 218.962097 381280.6875 END IONS BEGIN IONS PEPMASS=513.23 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_038.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Telmisartan M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1 INCHI="InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)" INCHIAUX= PUBMED=59391 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579486 SCANS=1 260.107391 6671.100098 272.106689 35601.800781 274.122498 19977.0 285.113892 3281.800049 287.13031 1289079.625 288.138702 6422.200195 299.129395 3673.199951 301.146088 46798.601562 302.153412 28376.800781 303.161499 293926.1875 306.111603 3690.899902 315.161713 34401.0 334.143494 58390.300781 425.178497 6020.200195 426.186188 11329.0 439.192902 20436.5 440.201813 43931.0 469.239685 540354.125 513.229492 816634.5 END IONS BEGIN IONS PEPMASS=128.026 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_092.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-chloroaniline M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC(=CC=C1N)Cl INCHI="InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" INCHIAUX=N/A PUBMED=1983 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579487 SCANS=1 75.022797 417295.6875 86.999496 688103.1875 92.0494 1808563.375 93.057198 151951936.0 110.999397 874177.625 127.018097 531598.6875 128.026001 353891840.0 139.0056 2575652.25 END IONS BEGIN IONS PEPMASS=152.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_093.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Acetamidophenol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI="InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" INCHIAUX=N/A PUBMED=2759291 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579488 SCANS=1 65.038597 393492.0 67.054398 46096.398438 82.065201 243011.0 92.0494 727965.625 93.033501 861008.0 109.052299 49900.601562 110.059998 31271858.0 111.043999 679254.8125 134.059998 721970.8125 152.070602 38129436.0 END IONS BEGIN IONS PEPMASS=221.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_039.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Monoisobutyl phthalate M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)COC(=O)C1=CC=CC=C1C(O)=O INCHI="InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)" INCHIAUX= PUBMED=83306 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579489 SCANS=1 134.037201 1835865.625 135.045105 96734.296875 147.008698 268008.1875 147.081497 43247.601562 149.097198 324853.6875 151.0401 9738.900391 159.081802 4815.600098 165.019196 52495.800781 175.076202 8018.100098 177.091995 385515.0 179.035004 94244.398438 190.998795 24738.900391 193.086899 8082.600098 221.081894 1143039.375 END IONS BEGIN IONS PEPMASS=136.051 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_094.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0375_4-Hydroxybenzotriazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C1C=CC=C2NNN=C12 INCHI="InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,7,9H" INCHIAUX=N/A PUBMED=6896 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579490 SCANS=1 53.038799 229378.59375 54.034 130208.5 63.0229 163251.796875 68.013199 151475.40625 80.0495 6935366.5 81.033501 633763.125 90.033798 256628.0 108.044403 651382.375 136.050507 105975400.0 END IONS BEGIN IONS PEPMASS=199.017 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_040.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=MCPA M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cc1cc(Cl)ccc1OCC(O)=O INCHI="InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" INCHIAUX= PUBMED=6935 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579491 SCANS=1 125.015999 218311.59375 140.003403 87346.203125 141.0112 39279268.0 155.026993 343506.09375 199.0168 1239307.5 END IONS BEGIN IONS PEPMASS=255.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_041.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Monobenzyl phthalate M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1 INCHI="InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)" INCHIAUX= PUBMED=29430 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579492 SCANS=1 123.044601 72716.898438 133.029297 13640.400391 137.060806 12884.200195 147.008698 229745.796875 149.024399 129351.0 151.039993 98435.601562 165.019196 36924.699219 179.034897 72406.398438 180.057907 3600.199951 181.066101 29509.5 183.081497 1148045.75 190.998398 22027.599609 197.060898 27306.300781 211.076401 277068.8125 227.071793 5298.5 237.055603 24927.800781 255.066299 1199197.5 END IONS BEGIN IONS PEPMASS=122.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_095.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="2,6-Xylidine" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=C(C(=CC=C1)C)N INCHI="InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579493 SCANS=1 77.038498 679958.625 79.054199 6976366.0 95.049103 866557.8125 103.054199 4157236.5 105.069901 84990712.0 106.065002 845931.8125 107.072899 50411736.0 120.056999 969391.625 120.080704 1121557.25 122.096397 335965504.0 133.076004 3797562.75 END IONS BEGIN IONS PEPMASS=248.856 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_042.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME="2,4-Dibromphenol" M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(Br)C=C(Br)C=C1 INCHI="InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" INCHIAUX= PUBMED=11510 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579494 SCANS=1 168.929504 4415.200195 248.855698 306733.59375 END IONS BEGIN IONS PEPMASS=136.051 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_096.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Hydroxybenzotriazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C2N=NNC2=CC=C1 INCHI="InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)" INCHIAUX=N/A PUBMED=2331 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579495 SCANS=1 53.038799 545033.8125 54.0341 304591.59375 63.023102 248240.5 68.013199 170030.09375 80.0495 11521138.0 81.0336 1078709.125 90.033897 368539.90625 108.044502 906017.375 136.050598 158305648.0 END IONS BEGIN IONS PEPMASS=122.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_097.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Benzamid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)C1=CC=CC=C1 INCHI="InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" INCHIAUX=N/A PUBMED=17777 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579496 SCANS=1 51.023102 57996.898438 53.038799 72325.398438 77.038498 357789.3125 79.054199 14270343.0 81.033501 36873.800781 94.065102 34142.398438 95.049103 677402.8125 104.0495 88426.796875 105.033501 19760712.0 122.059998 19761862.0 END IONS BEGIN IONS PEPMASS=223.04 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_043.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=2-Hydroxyanthraquinone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O INCHI="InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" INCHIAUX= PUBMED=11303 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579497 SCANS=1 195.045105 1755708.375 223.039993 29465858.0 END IONS BEGIN IONS PEPMASS=153.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_098.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0363_2-Isopropyl-6-methyl-pyrimidin-4-ol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)C1=NC(O)=CC(C)=N1 INCHI="InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)" INCHIAUX=N/A PUBMED=16553 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579498 SCANS=1 70.065201 15702509.0 84.044403 61596544.0 136.075607 320907.3125 138.078293 404626.3125 153.102203 298385632.0 END IONS BEGIN IONS PEPMASS=423.239 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_044.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Pravastatin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12 INCHI="InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1" INCHIAUX= PUBMED=49398 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579499 SCANS=1 127.0065 83693.601562 129.003693 1103338.25 141.070999 191674.703125 142.011703 5451.399902 143.0867 28921.199219 146.1521 4604.600098 155.037994 8380.200195 157.035202 145847.90625 157.053894 22546.300781 158.043106 25407.900391 159.050797 562938.0 161.096802 7457.299805 165.070999 11011.900391 171.118195 8677.299805 177.070999 6756.200195 179.086594 545118.375 180.057907 6861.399902 180.0905 32057.599609 187.045898 17112.900391 187.064697 18069.0 193.065704 40915.398438 195.081497 109311.796875 197.097305 6885.600098 199.112793 80919.5 216.081604 4876.5 223.077393 5100.399902 252.007401 4313.299805 267.138885 10852.299805 270.116089 6981.5 272.144714 45091.601562 276.15451 4476.899902 284.130005 6188.0 285.149902 38087.898438 293.066315 37894.101562 299.155212 23294.5 303.160187 1122698.75 321.170685 2132549.0 322.10611 25153.800781 337.128906 110214.0 365.135712 23785.5 387.219299 4921.200195 395.144409 31272.400391 405.226898 11024.400391 423.239014 4073733.75 END IONS BEGIN IONS PEPMASS=198.135 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_099.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0943_2-Hydroxyatrazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNC1=NC(=O)N=C(NC(C)C)N1 INCHI="InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)" INCHIAUX=N/A PUBMED=33344 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579500 SCANS=1 69.0084 373773.09375 71.060402 247032.40625 85.050797 36583.300781 86.034897 3047277.5 96.055496 49343.5 97.039597 654598.3125 113.0821 110697.203125 114.0662 2432441.25 128.056702 198656.796875 128.081802 418983.59375 156.087997 9160291.0 198.134903 22602332.0 END IONS BEGIN IONS PEPMASS=239.035 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_045.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Alizarin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O INCHI="InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H" INCHIAUX= PUBMED=6056 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579501 SCANS=1 155.050095 6326.100098 167.050293 40870.800781 183.045197 5171.0 210.032303 46816.601562 211.039993 142608.703125 238.0271 39351.398438 239.035004 2228726.5 END IONS BEGIN IONS PEPMASS=149.977 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_100.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0374_Methylchloroisothiazolinone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1SC(Cl)=CC1=O INCHI="InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3" INCHIAUX=N/A PUBMED=7464 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579502 SCANS=1 58.0289 357062.3125 58.995201 230209.5 59.990398 195457.5 63.9949 78063.703125 66.010597 74355.296875 70.995102 419246.09375 78.010498 264165.5 78.940399 133371.296875 86.005898 302149.6875 87.013702 78764.296875 92.955902 124925.0 94.971703 314053.1875 95.990196 609241.6875 102.940399 80530.898438 102.994598 180093.40625 104.956001 529567.375 106.005402 193761.703125 106.971703 497389.0 114.000801 79899.296875 115.008698 1288068.125 116.997597 150427.203125 118.935303 685589.625 120.950897 457264.0 121.982399 98308.296875 132.950897 314672.0 134.953995 428210.1875 149.977493 61362776.0 END IONS BEGIN IONS PEPMASS=221.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_046.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=9-Anthracenecarboxylic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12 INCHI="InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)" INCHIAUX= PUBMED=2116 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579503 SCANS=1 177.070999 4994870.0 193.065598 12217.200195 221.060806 1156631.125 END IONS BEGIN IONS PEPMASS=136.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_101.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Isopropylaniline M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)C1=CC=C(C=C1)N INCHI="InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3" INCHIAUX=N/A PUBMED=2153 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579504 SCANS=1 77.038498 599596.625 79.054298 523349.59375 91.054199 7645768.5 93.057297 661756.625 94.065102 75469264.0 95.049103 715579.875 103.054298 450950.1875 104.061996 699295.375 117.069901 1073723.25 119.085701 360386.3125 120.080803 680036.1875 121.0886 3650287.5 136.112 306511968.0 147.091599 1113882.125 END IONS BEGIN IONS PEPMASS=249.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_047.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Diphenyl phosphate M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 INCHI="InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)" INCHIAUX= PUBMED=12722 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579505 SCANS=1 154.990402 653221.125 173.000793 71976.0 249.032303 11771870.0 END IONS BEGIN IONS PEPMASS=181.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_102.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Theophyllin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1C2=C(NC=N2)C(=O)N(C)C1=O INCHI="InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" INCHIAUX=N/A PUBMED=16183 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579506 SCANS=1 69.0448 186527.90625 83.023903 20285.400391 93.069801 14200.099609 96.055603 424456.09375 97.039703 13396.400391 108.055603 11969.200195 110.071404 20593.400391 124.050499 3720077.5 137.082108 71987.5 142.061005 184565.59375 181.071899 9844533.0 END IONS BEGIN IONS PEPMASS=775.679 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_048.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Thyroxine M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O INCHI="InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" INCHIAUX= PUBMED=830 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579507 SCANS=1 126.904701 253175.296875 483.762909 5174.0 603.779785 5848.899902 775.678894 5914.0 END IONS BEGIN IONS PEPMASS=189.982 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_103.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="0426_2,6-Dichlorobenzamide" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)c1c(Cl)cccc1Cl INCHI="InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)" INCHIAUX=N/A PUBMED=5430 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579508 SCANS=1 75.0233 53747.0 84.983902 105429.898438 108.9842 64609.601562 126.9944 61732.0 128.002396 65551.796875 139.005798 84191.101562 144.960495 117925.101562 146.976196 530368.8125 155.000595 55219.101562 162.970993 103931.898438 164.001007 88095.796875 171.971405 1475874.0 172.955505 36456480.0 189.981995 45985340.0 END IONS BEGIN IONS PEPMASS=232.978 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_049.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Dichlorprop M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(Oc1ccc(Cl)cc1Cl)C(O)=O INCHI="InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)" INCHIAUX= PUBMED=8120 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579509 SCANS=1 124.9795 1120047.5 160.956604 33452656.0 232.9776 216274.59375 END IONS BEGIN IONS PEPMASS=202.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_104.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0083_Thiabendazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N1C2=CC=CC=C2N=C1C1=CSC=N1 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=N/A PUBMED=227 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579510 SCANS=1 92.0494 419478.90625 131.060303 861987.625 143.060394 229749.40625 158.071396 473623.3125 175.032501 17600992.0 202.043304 212963824.0 END IONS BEGIN IONS PEPMASS=439.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_050.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Candesartan M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 INCHI="InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)" INCHIAUX= PUBMED=2445 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579511 SCANS=1 132.0327 1191445.625 133.040604 1018505.3125 145.040604 42312.601562 147.019897 242100.09375 161.072006 195426.5 165.070999 37881.300781 176.022705 146596.296875 177.030502 69446.0 178.066101 18515.599609 190.066101 90542.101562 193.077103 5038.600098 195.081696 15085.400391 205.061798 106290.601562 206.0849 50755.101562 266.097595 13338.0 281.108398 139440.40625 291.092987 4607.399902 292.100708 108325.296875 293.108398 393508.1875 295.087311 6170.899902 297.103302 4372.100098 305.09549 6631.299805 306.103699 161726.796875 307.087585 22943.099609 308.096008 15473.700195 309.10321 2211738.25 310.111206 113661.898438 311.119202 88215.5 321.115387 5397.100098 322.098389 5407.200195 323.106293 23362.099609 324.114105 158402.203125 337.112305 3589.399902 339.124695 23813.800781 339.147095 4745.799805 352.145599 25968.699219 354.101013 182064.40625 367.156403 40014.199219 368.104004 20934.900391 395.1633 22235.699219 396.135101 74493.601562 411.122009 9184.900391 411.145996 133912.0 439.152405 2888365.5 END IONS BEGIN IONS PEPMASS=138.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_105.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Aminobenzoic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C(C=CC=C1)C(O)=O INCHI="InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" INCHIAUX=N/A PUBMED=15553 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579512 SCANS=1 65.038597 209370.0 92.0495 2220422.75 120.044403 36310664.0 138.054993 592653.1875 END IONS BEGIN IONS PEPMASS=275.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_051.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Flutamide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O INCHI="InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)" INCHIAUX= PUBMED=3280 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579513 SCANS=1 134.004593 276103.59375 154.010895 1037084.8125 155.018707 227294.09375 160.037903 6335540.0 161.999695 271378.59375 165.010498 246931.796875 171.013596 270856.3125 173.009399 262329.90625 174.017105 293383.5 175.025101 1421568.625 182.005905 5196417.5 186.017105 2245351.25 190.011795 437243.5 191.019897 284474.0 202.0121 45966640.0 205.022995 23586384.0 206.007004 1512923.125 218.043198 268582.3125 229.072098 2477970.25 232.010101 2816530.5 259.033813 310622.40625 275.065002 189704176.0 END IONS BEGIN IONS PEPMASS=191.961 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_106.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2404_Clopyralid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)c1nc(Cl)ccc1Cl INCHI="InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)" INCHIAUX=N/A PUBMED=8765 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579514 SCANS=1 72.9841 4636.399902 74.015297 4691.200195 75.023201 3564.899902 84.984001 4905.899902 108.9841 4334.5 109.979103 5682.200195 117.945702 5703.899902 127.9897 22871.400391 136.966904 3295.100098 139.005707 14334.0 145.955795 61492.699219 159.945908 19767.199219 163.966293 720453.1875 173.951004 31806.199219 177.956299 61837.199219 191.961304 1967439.375 193.965302 3299.399902 END IONS BEGIN IONS PEPMASS=282.009 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_052.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Procymidone M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1 INCHI="InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3" INCHIAUX= PUBMED=33326 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579515 SCANS=1 95.048599 3412.699951 159.972504 19806.699219 160.956406 4319.799805 212.975204 11449.099609 239.004196 4343.799805 254.014801 24490.699219 266.985596 3239.800049 282.009308 198866.703125 END IONS BEGIN IONS PEPMASS=217.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_107.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="4,4`-thiodianiline" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC(=CC=C1N)SC2=CC=C(C=C2)N INCHI="InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2" INCHIAUX=N/A PUBMED=8640 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579516 SCANS=1 80.0494 1277521.5 93.057198 1143156.75 97.010696 130209.796875 114.9841 76194.898438 115.054199 81496.5 124.0215 36968520.0 125.029503 85806.101562 129.069794 138712.40625 134.018295 90374.398438 139.054092 473856.6875 156.080902 193594.703125 159.026306 107153.898438 166.065002 82832.101562 167.072906 1759002.25 171.026001 312614.0 173.041595 145965.296875 183.026199 1871903.875 184.034103 1613935.375 187.021194 78773.601562 199.044907 4417032.0 200.052795 4770200.5 201.037003 378861.09375 211.032303 689938.1875 215.0634 122065.398438 216.071793 2525085.5 217.0793 74399016.0 END IONS BEGIN IONS PEPMASS=359.125 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_053.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Nitrendipin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC INCHI="InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3" INCHIAUX= PUBMED=4351 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579517 SCANS=1 82.004402 266574.59375 92.025299 2211451.25 93.033096 14976.200195 95.012497 553058.1875 108.020599 1068780.0 122.0242 6017933.0 123.008202 38432.199219 134.060898 14733.599609 136.040207 13052.5 140.035202 89048.101562 146.060898 12853.799805 149.048294 106599.296875 150.056107 173594.40625 160.076599 62354.300781 162.056305 31649.699219 163.063797 46558.101562 164.071793 156791.0 166.014603 503051.1875 166.087402 62015.300781 177.079498 12859.5 178.087296 117086.601562 192.103104 48198.398438 207.053894 81809.0 208.0616 79673.796875 208.097702 60400.101562 209.047699 36047.5 209.072098 19741.599609 221.036102 17520.900391 221.069702 54058.800781 222.077606 21804.5 223.063995 37711.0 224.071793 1009708.625 236.092896 2174019.25 237.0672 58279.898438 239.0466 86192.101562 242.082504 16990.5 251.058807 58971.101562 253.061707 52180.199219 254.070007 21729.5 264.053986 12739.900391 265.074707 64920.898438 268.061493 415995.0 279.090088 49027.601562 281.05661 14558.5 282.077301 138512.59375 283.036407 16445.0 283.084198 14360.799805 295.07251 179952.796875 296.092499 42369.898438 298.059387 183275.796875 299.0672 12016.400391 309.087891 177632.203125 312.075195 162348.796875 313.083099 463234.90625 327.098602 521794.3125 359.125 11976630.0 END IONS BEGIN IONS PEPMASS=255.03 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_054.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Purpurin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O INCHI="InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H" INCHIAUX= PUBMED=6431 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579518 SCANS=1 171.044907 4959.399902 183.045303 6598.899902 227.035004 72580.398438 255.029999 352911.8125 END IONS BEGIN IONS PEPMASS=144.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_108.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=1-Naphthylamin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=CC=CC2=CC=CC=C12 INCHI="InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" INCHIAUX=N/A PUBMED=67472 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579519 SCANS=1 103.054199 1141218.375 115.054001 166403.59375 117.069901 3448082.0 127.054199 862684.3125 128.062195 286215.40625 143.072906 4144633.5 144.080704 123814824.0 155.060303 3488676.25 END IONS BEGIN IONS PEPMASS=181.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_109.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="4,7-Phenanthrolin" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CN=C2C=CC3=NC=CC=C3C2=C1 INCHI=InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H INCHIAUX=N/A PUBMED=5821911 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579520 SCANS=1 111.023102 117308.0 121.0075 193638.5 139.018005 113030.398438 181.075897 105231808.0 END IONS BEGIN IONS PEPMASS=309.025 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_055.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Diflubenzuron M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 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= PUBMED=34065 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579521 SCANS=1 126.0112 247995.90625 151.006805 485746.09375 156.026596 994426.125 246.012802 10387.0 289.018585 1294085.125 309.024902 571947.625 END IONS BEGIN IONS PEPMASS=292.027 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_110.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2542_Thiamethoxam M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+]([O-])=O 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/b11-8+" INCHIAUX=N/A PUBMED=13878 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579522 SCANS=1 57.044899 45782.699219 67.041801 47285.699219 69.0448 1023264.875 70.052696 12830.599609 70.995102 232958.90625 72.068298 11852.099609 81.0448 14701.799805 87.994904 15209.0 96.055603 13963.700195 98.005898 35786.699219 99.001198 288375.1875 99.055397 38973.199219 100.063202 33053.898438 108.055603 185154.90625 110.071297 13949.799805 112.0215 74191.601562 113.0168 72794.703125 122.071297 1125417.75 123.079102 123614.898438 125.0168 281783.0 126.024597 33659.199219 131.966904 7480088.5 138.011993 175349.796875 139.032394 145456.40625 140.027695 12168.400391 144.064194 11120.5 144.974594 25539.5 145.970001 32670.800781 146.977798 32177.199219 147.066498 48252.699219 151.019897 347973.59375 152.027695 1026732.125 154.043304 75741.0 155.051102 39659.898438 160.993393 86917.203125 165.023193 32525.0 165.077103 32989.898438 172.980896 39862.300781 174.972794 330742.90625 179.038605 52222.398438 180.046402 911073.1875 181.054199 4280246.5 185.988693 28854.900391 186.996796 30875.900391 199.064896 181625.09375 210.057007 1708893.875 211.064804 10035472.0 215.015503 76869.703125 216.023193 16285.599609 245.025894 105992.601562 246.033798 484863.09375 248.025208 106219.296875 262.016602 14761.299805 292.026611 626029.375 END IONS BEGIN IONS PEPMASS=380.069 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_056.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Celecoxib M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F INCHI="InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)" INCHIAUX= PUBMED=2562 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579523 SCANS=1 87.998901 145636.203125 108.005501 61176.101562 115.029404 13622.900391 129.045502 23707.699219 130.053406 135000.203125 139.030106 198961.0 159.036407 496509.6875 179.042694 562471.1875 198.041 60897.898438 199.049103 24073.900391 220.100601 28500.300781 221.0961 170139.796875 221.108398 52996.101562 224.057007 37398.101562 225.052307 88962.5 225.064804 332681.90625 225.083603 22734.0 229.077194 59452.0 245.096405 39741.601562 246.103806 221456.5 247.111603 619319.875 248.086807 52238.800781 249.083405 226392.0 251.099396 34500.699219 255.080795 49429.5 256.088196 238321.203125 268.094391 154076.09375 269.089905 98632.601562 275.087311 95378.0 276.094299 1350579.125 277.078491 47721.699219 295.092499 66530.898438 296.100494 958371.375 315.098114 55059.5 316.106689 2978484.75 317.090607 88583.203125 380.068695 13105456.0 END IONS BEGIN IONS PEPMASS=550.177 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_057.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Bosentan M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1 INCHI="InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)" INCHIAUX= PUBMED=94651 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579524 SCANS=1 108.020699 32355.300781 118.029099 111113.703125 119.035599 14574.700195 132.0327 32080.300781 134.024597 76771.898438 147.056305 30334.300781 149.097198 294879.3125 158.036102 48918.800781 173.034302 93216.101562 173.046707 7840.700195 173.108398 47908.199219 175.026199 15563.099609 177.092499 12847.900391 181.033203 24767.699219 185.033997 15744.299805 197.064102 6138053.5 200.057693 52312.199219 201.041794 155227.703125 202.037094 57327.300781 203.045898 13720.099609 212.074799 14861.599609 246.076004 61843.898438 248.057404 33073.699219 249.065796 61747.699219 250.073593 21891.099609 262.073486 12608.5 265.060791 45235.5 276.052795 20540.400391 277.060394 222619.59375 278.068207 245913.5 280.084015 52633.199219 293.055603 44028.699219 294.06369 18667.599609 306.135895 14593.400391 308.078888 300460.8125 318.135406 14081.799805 322.094788 59495.101562 334.131012 25500.0 338.089996 38024.300781 370.098694 16714.400391 396.113892 14122.299805 398.09259 13341.599609 413.186188 16692.900391 440.172791 18764.5 458.094513 23584.5 474.124695 83926.796875 506.150909 53955.101562 550.176575 7760621.5 END IONS BEGIN IONS PEPMASS=174.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_111.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0184_Desisopropylatrazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNc1nc(N)nc(Cl)n1 INCHI="InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)" INCHIAUX=N/A PUBMED=8189 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579525 SCANS=1 61.979301 201923.0 68.024399 2972610.75 71.060402 1737974.0 79.005798 7503474.0 90.010498 344123.90625 96.055603 8103869.5 104.000999 4307169.0 110.046097 705218.625 128.056595 74679.5 132.032303 7830487.5 138.077393 1706128.0 146.022797 4295885.0 160.013107 137388.0 174.054199 72753096.0 END IONS BEGIN IONS PEPMASS=386.964 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_058.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Fipronil desulfinyl M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F INCHI="InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2" INCHIAUX= PUBMED=11542895 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579526 SCANS=1 135.0112 476445.0 193.001907 98602.796875 203.983307 1704225.375 227.017502 107711.0 228.978607 550114.1875 236.984894 771373.625 243.9897 113155.0 246.015701 95230.398438 261.980896 373502.59375 274.988098 153163.0 276.006195 165514.203125 278.975311 102822.898438 281.992615 7952717.5 295.0047 704547.6875 296.012512 320609.1875 298.981598 133857.703125 305.986298 1530971.125 310.975189 539757.125 316.019012 480242.0 324.984802 1955194.625 330.981689 2692479.75 349.979889 144079.703125 350.987793 54894236.0 386.964508 801226.625 END IONS BEGIN IONS PEPMASS=179.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_112.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0371_Triglyme M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COCCOCCOCCOC INCHI="InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" INCHIAUX=N/A PUBMED=6269 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579527 SCANS=1 59.049301 16463831.0 73.028397 29904.599609 89.0597 237087.203125 103.075401 9601448.0 133.086105 83490.5 147.101501 98608.101562 179.127701 55235.898438 END IONS BEGIN IONS PEPMASS=349.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_059.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Estrone-3-sulfate M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CCC3C(CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=O INCHI="InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)" INCHIAUX= PUBMED=679 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579528 SCANS=1 145.065704 68229.898438 269.154602 8160714.0 285.149994 25903.900391 349.111298 13705815.0 END IONS BEGIN IONS PEPMASS=172.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_113.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0315_p-Toluenesulfonamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC=C(C=C1)S(N)(=O)=O INCHI="InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)" INCHIAUX=N/A PUBMED=33919 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579529 SCANS=1 55.018101 10838.0 55.054401 3158.100098 65.038696 74591.0 67.054298 39554.699219 72.044403 4496.100098 79.054199 3310.5 81.069801 3236.199951 89.070801 5835.799805 91.054199 711463.625 93.069801 3215.300049 95.049202 19717.0 109.064796 543505.625 111.044098 2915.699951 119.060402 638932.125 130.981903 3552.600098 155.016098 457794.1875 158.988297 3678.100098 END IONS BEGIN IONS PEPMASS=294.009 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_060.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Diclofenac M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI="InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" INCHIAUX= PUBMED=2925 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579530 SCANS=1 178.066193 109320.601562 214.042892 497035.1875 250.019608 7675003.0 294.009491 230966.703125 END IONS BEGIN IONS PEPMASS=275.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_114.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Phenylbenzimidazole sulfonic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1 INCHI="InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" INCHIAUX=N/A PUBMED=74369 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579531 SCANS=1 80.0495 48281.601562 92.0494 53565.0 108.044403 215259.09375 182.083801 102734.296875 193.076096 240308.203125 194.083893 4319566.0 195.091705 1137100.0 210.078705 135681.40625 211.086594 706983.125 226.0737 1064267.375 275.048401 31359436.0 END IONS BEGIN IONS PEPMASS=201.069 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_115.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="0069_4-Amino-N,N-dimethylbenzenesulfonamide" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)S(=O)(=O)C1=CC=C(N)C=C1 INCHI="InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" INCHIAUX=N/A PUBMED=33919 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579532 SCANS=1 53.038799 81803.203125 55.018101 83800.796875 65.038696 2070017.75 68.049599 2125812.5 69.0336 95160.898438 78.033897 231924.09375 79.017799 323731.09375 80.0495 248804.59375 92.0495 23534666.0 95.036598 89778.101562 96.044296 299572.6875 108.044403 26327126.0 110.060097 2363322.25 120.055603 441535.59375 130.981995 90284.296875 144.997498 81986.296875 156.011307 70716040.0 201.069199 3943650.5 END IONS BEGIN IONS PEPMASS=492.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_061.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Glibenclamide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 INCHI="InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" INCHIAUX= PUBMED=3368 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579533 SCANS=1 116.013397 82553.101562 126.9953 1402737.625 132.081604 21460.199219 151.990906 356289.5 154.009399 108646.203125 169.020493 34796.898438 170.001404 6349830.0 182.001404 32426.900391 184.043793 69679.898438 194.015701 8331.200195 196.007507 19522.300781 196.0439 48415.800781 207.023499 19297.199219 224.049805 170826.796875 225.033905 53362.0 250.029404 16994.099609 273.05719 7002.600098 367.052307 1327783.0 378.032104 300405.5 460.110413 314371.3125 492.136505 3468285.75 END IONS BEGIN IONS PEPMASS=275.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_116.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Phenylbenzimidazole sulfonic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1 INCHI="InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)" INCHIAUX=N/A PUBMED=2519 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579534 SCANS=1 80.0495 127869.203125 92.0494 99368.398438 108.044403 492980.0 182.083893 288300.8125 193.076096 684283.875 194.083893 11425270.0 195.091705 3042389.0 210.078705 313488.40625 211.086594 1961878.875 226.0737 2431098.5 275.048401 83623816.0 END IONS BEGIN IONS PEPMASS=356.069 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_062.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Indometacin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 INCHI="InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" INCHIAUX= PUBMED=3584 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579535 SCANS=1 153.011505 26800.900391 154.990402 12822.0 157.053299 50186.398438 158.061203 455451.0 172.076508 6883.100098 243.028503 2999.800049 243.105194 3132.699951 253.030106 35026.699219 254.037796 99961.703125 255.0457 320712.09375 257.025299 5719.899902 268.053802 42385.398438 269.024994 41358.398438 269.061401 201525.296875 270.069214 180522.703125 271.040405 5043.5 272.048004 38285.699219 281.024689 19233.199219 282.032715 781583.375 284.047913 12849.5 284.08551 14590.700195 296.048096 19580.800781 297.056091 719985.875 301.051086 24117.400391 312.079712 1487549.25 329.04599 12067.700195 351.975891 3169.699951 END IONS BEGIN IONS PEPMASS=195.088 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_117.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0190_Caffeine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1c2ncn(C)c2C(=O)N(C)C1=O INCHI="InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" INCHIAUX=N/A PUBMED=5327 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579536 SCANS=1 56.049599 57497.199219 69.0448 485496.09375 83.060303 316303.1875 109.039703 115988.101562 110.071198 1912954.375 111.055298 106564.898438 123.042603 111493.101562 138.066101 14712591.0 151.097702 44199.5 156.076599 39020.398438 180.063995 47539.898438 195.087601 37106960.0 END IONS BEGIN IONS PEPMASS=557.246 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_063.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Atorvastatin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 INCHI="InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1" INCHIAUX= PUBMED=54810 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579537 SCANS=1 85.027901 847263.1875 92.049103 99713.296875 262.103699 78150.5 276.119598 32582.400391 278.13501 4727995.5 295.10199 6011.5 342.16629 6083.700195 360.177185 8449.299805 395.155701 5746.299805 397.172089 3136081.0 451.219788 6129.100098 453.198486 697615.5 477.234314 17479.900391 479.213715 129238.101562 495.244293 10194.099609 521.224426 69734.703125 539.235596 36207.398438 557.245728 5229042.0 END IONS BEGIN IONS PEPMASS=279.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_118.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0358_Sulfamethazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 INCHI="InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)" INCHIAUX=N/A PUBMED=7560 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579538 SCANS=1 54.0341 60651.398438 65.038696 702774.6875 68.0495 634297.875 78.033798 63244.398438 79.017899 112779.898438 80.0494 156188.203125 81.044701 451359.0 82.065102 79269.796875 92.0494 6501209.5 93.057297 266426.6875 94.065102 239346.40625 95.060303 928870.8125 96.044296 67546.703125 105.044701 60014.0 107.060303 63696.5 108.044403 8125339.5 110.059998 617101.8125 120.055496 93994.0 122.071198 1441420.125 123.079002 272806.1875 124.086899 12426373.0 125.0709 203636.40625 149.0233 93988.101562 156.0112 7999644.5 174.021896 266479.8125 186.033096 1047196.625 196.086899 68692.796875 204.043701 14633335.0 205.049698 67491.0 213.113403 1825904.0 215.129196 50205.5 218.059601 82449.703125 279.091003 27655294.0 END IONS BEGIN IONS PEPMASS=418.936 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_064.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Fipronil sulfide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F INCHI="InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2" INCHIAUX= PUBMED=8129550 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579539 SCANS=1 89.997299 26878.199219 150.003494 1077348.625 170.009705 7498218.5 182.009399 29141.199219 183.017807 132955.296875 192.963593 196307.09375 213.981796 46350.300781 214.989594 150392.203125 217.986404 10879538.0 226.989594 436745.3125 229.952393 41365.898438 233.981293 1968852.375 234.947495 126558.5 245.9814 844856.875 249.958603 850178.125 261.958588 17796986.0 280.958191 24004.800781 287.9617 28099.699219 313.964813 6785119.5 330.953613 330197.59375 349.941315 28516.5 382.9599 21652378.0 418.936615 1438009.125 END IONS BEGIN IONS PEPMASS=489.218 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_065.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Glimepiride M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O INCHI="InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" INCHIAUX= PUBMED=3357 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579540 SCANS=1 109.0522 19598.900391 124.076302 319966.8125 169.020203 78054.898438 182.028107 68819.398438 210.023407 53081.300781 225.033997 11085623.0 350.118103 890379.375 364.133911 1577579.5 376.09729 376753.5 489.217896 4548596.5 END IONS BEGIN IONS PEPMASS=165.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_119.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0342_Fenuron M+H PI=CASMI DATACOLLECTOR=CASMI2016 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=N/A PUBMED=15390532 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579541 SCANS=1 56.013199 766895.0 72.044403 485370304.0 77.038597 882097.625 92.0495 6539083.0 95.049301 1392261.5 120.044403 16715479.0 165.102295 223059024.0 END IONS BEGIN IONS PEPMASS=325.963 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_066.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Bifenox free acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)[N+]([O-])=O INCHI="InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)" INCHIAUX= PUBMED=131044 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579542 SCANS=1 79.017197 12217.5 81.032799 3422.800049 95.012604 24054.0 97.028 6155.799805 107.012802 13227.200195 109.028397 5239.5 122.000397 21631.800781 123.008202 10920.5 124.9795 5893.399902 125.023903 5449.899902 137.011703 176435.203125 156.021393 4409.5 160.956604 229089.203125 164.003006 9762.799805 188.003006 31211.300781 250.966995 3711.899902 251.974899 4244.600098 281.972992 746257.8125 325.962097 14593.400391 END IONS BEGIN IONS PEPMASS=212.059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_120.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2534_Imidacloprid urea M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=c1cc(ncc1CN2CCN=C2O)Cl INCHI="InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)" INCHIAUX=N/A PUBMED=38854 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579543 SCANS=1 56.049599 410561.8125 57.070099 86930.601562 65.038696 195822.796875 67.054298 77118.703125 69.0084 106713.296875 70.028801 257420.796875 71.060501 315140.3125 85.039597 374675.1875 86.034897 648902.1875 90.033798 212740.203125 92.0495 593394.3125 93.057198 498720.59375 97.039597 271127.8125 99.055298 14463306.0 106.065102 102305.898438 107.060402 186643.0 110.059898 245029.40625 114.010498 937220.625 114.0662 372446.90625 126.010498 9187990.0 127.018303 580935.5 128.026093 53646812.0 133.076004 459289.5 142.005402 161081.40625 144.020905 160646.09375 156.087997 6777388.5 167.037201 88166.796875 168.020905 81405.898438 169.016403 223181.40625 169.052597 622673.8125 176.081802 951191.875 194.048004 497259.6875 195.031998 1428422.375 212.058502 70316528.0 END IONS BEGIN IONS PEPMASS=203.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_121.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0147_Metamitron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=NN=C(C(=O)N1N)c1ccccc1 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=N/A PUBMED=5329 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579544 SCANS=1 53.038799 234103.0 55.029301 162819.59375 56.013302 424591.3125 57.044899 2251756.0 59.024101 348256.09375 72.044502 1232982.0 72.055702 1204319.125 77.038597 812043.5 79.054298 2903095.5 83.024002 1767095.0 89.038597 1327065.625 91.054298 259194.5 92.0495 425336.0 93.057297 152663.90625 95.049202 1122749.75 100.050598 365035.90625 103.054199 184479.703125 104.0495 9656459.0 105.0448 314724.90625 105.057404 849783.8125 106.065201 4567716.0 116.049599 261480.40625 117.033501 349727.1875 117.044701 502726.09375 117.057297 207548.90625 118.065102 251665.09375 119.060402 725453.5 120.080597 357558.6875 130.065094 1908721.125 131.060699 133961.59375 132.068298 180768.59375 134.060104 163318.90625 134.071198 721036.3125 145.039703 4584523.5 158.060303 257765.40625 158.071304 1060418.625 159.079193 718403.375 173.070999 148272.40625 174.078796 9251654.0 175.0979 25188750.0 186.066101 620750.625 187.074295 205033.90625 203.092697 122784248.0 END IONS BEGIN IONS PEPMASS=312.973 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_067.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Perfluorohexanoic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI="InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)" INCHIAUX= PUBMED=60864 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579545 SCANS=1 225.990402 39967.898438 268.983093 4558457.5 312.972687 80660.203125 END IONS BEGIN IONS PEPMASS=254.059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_122.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0176_Sulfamethoxazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 INCHI="InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)" INCHIAUX=N/A PUBMED=444 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579546 SCANS=1 54.0341 61865.0 55.018002 27570.900391 65.038696 1389862.25 68.0495 1160704.75 69.033501 124020.101562 72.044502 146306.59375 78.033798 193812.296875 79.017799 236780.90625 80.0495 444617.5 92.0494 13215093.0 93.057297 5276393.5 94.065102 792903.8125 95.036499 35468.601562 96.044403 174597.90625 97.039703 33880.0 99.055298 5347773.5 107.060303 1134192.875 108.044403 17184886.0 109.052101 33153.300781 110.059998 1375675.375 119.060303 77337.796875 120.055496 180552.59375 121.075996 139607.296875 131.060303 199390.203125 132.0681 108077.203125 133.063293 95080.5 133.076004 78722.5 143.060303 72498.203125 145.076096 81453.898438 146.071198 1211900.25 147.078995 4256204.5 148.086807 916825.125 156.011307 25397666.0 160.086899 3602029.75 161.001404 349788.3125 161.070801 70432.203125 163.086594 40525.398438 172.086807 61743.601562 173.058395 95803.203125 174.022003 204228.90625 174.078705 34366.300781 176.027603 241352.296875 188.081802 3804517.5 190.097504 1162707.125 194.038193 890155.625 254.059296 27393532.0 END IONS BEGIN IONS PEPMASS=244.908 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_068.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Chlorothalonil-4-hydroxy M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N INCHI=InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H INCHIAUX= PUBMED=31530 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579547 SCANS=1 146.975601 74375.398438 150.970505 51499.699219 174.970398 450871.40625 178.965393 59267.699219 181.944397 162503.59375 209.939407 288620.5 244.908096 26491878.0 END IONS BEGIN IONS PEPMASS=240.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_123.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0546_Bupropion M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 INCHI="InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" INCHIAUX=N/A PUBMED=213027 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579548 SCANS=1 57.07 4178954.25 103.054199 610705.125 130.065002 510017.90625 131.072906 15471796.0 132.056702 134304.703125 139.030807 5805789.5 151.018494 94981.703125 166.041794 18351066.0 167.025803 9036391.0 184.052399 42960376.0 240.114899 9453554.0 END IONS BEGIN IONS PEPMASS=312.971 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_069.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Triclocarban M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1 INCHI="InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" INCHIAUX= PUBMED=7266 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579549 SCANS=1 123.9953 45766.101562 126.011101 318357.5 159.972504 3200081.75 312.970612 97942.898438 END IONS BEGIN IONS PEPMASS=250.016 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_124.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2526_Clothianidin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O INCHI="InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" INCHIAUX=N/A PUBMED=2206 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579550 SCANS=1 57.044899 194030.0 58.0527 50076.0 63.9949 87539.898438 69.0448 20822.400391 70.995102 428262.59375 78.9403 68421.398438 86.005898 467838.1875 87.013802 55495.699219 96.055603 36905.199219 109.0634 80503.0 110.071297 3161906.75 111.079102 1109124.25 112.008904 46045.699219 113.0168 5053273.0 119.967003 211412.59375 121.982498 49550.300781 125.082298 57589.101562 126.012001 23715.699219 127.019798 151859.90625 131.966904 19942224.0 132.974792 88311.796875 135.066406 22388.800781 141.0354 21161.300781 142.043396 344151.0 143.050995 145471.09375 145.970093 21294.5 146.977798 634449.5 147.9617 45862.101562 147.985596 435730.40625 148.9935 94224.101562 152.027695 57109.101562 153.022995 218574.90625 167.038696 210736.703125 168.046402 4590022.5 169.054199 19930454.0 172.981003 242242.09375 174.972794 626483.875 186.996704 57138.800781 203.015396 109908.101562 204.023193 495942.8125 206.015106 626657.1875 220.018204 106387.203125 250.016098 1642563.25 END IONS BEGIN IONS PEPMASS=327.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_070.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Acid Orange 7 (free acid) M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O INCHI="InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)" INCHIAUX= PUBMED=21535662 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579551 SCANS=1 93.033096 2128153.75 95.012398 501288.6875 106.028603 55387.101562 107.036499 1428839.875 155.988602 3177124.5 156.996506 140380.40625 157.053207 81630.703125 158.975693 326825.6875 169.991592 323612.09375 170.999496 13125972.0 171.983505 146053.40625 219.081497 171738.59375 235.076096 45646.800781 247.087601 286487.59375 263.082794 80101.101562 327.044403 18916394.0 END IONS BEGIN IONS PEPMASS=189.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_125.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0003_Phenazone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1N(C(=O)C=C1C)c1ccccc1 INCHI="InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" INCHIAUX=N/A PUBMED=3082 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579552 SCANS=1 56.049599 10035814.0 58.0653 9990888.0 65.038696 692325.8125 70.065201 666040.8125 77.038803 736794.125 91.054199 2258591.5 93.033501 480728.6875 95.049202 561619.6875 95.060402 550981.3125 96.044403 918529.5 96.068199 4239101.5 98.060097 1354436.5 103.054199 489267.0 104.0494 7826089.0 105.069801 617727.375 106.065102 3886075.5 111.055298 521068.09375 117.057198 980814.125 117.069901 1775179.5 118.065102 4690403.0 120.080704 4218725.5 130.065094 4729899.5 131.072906 8522978.0 132.080704 3513405.75 133.052002 650907.875 133.075897 1478904.75 134.096405 565758.125 144.080704 7456511.0 145.064697 2935604.75 145.075699 656178.125 146.083801 7700623.5 146.096298 2453160.25 147.091599 10602598.0 148.075806 915947.625 149.070908 629362.5 157.052094 645389.375 158.060104 527551.875 161.1073 7587352.5 172.075607 2272094.5 174.078705 4691593.5 189.102203 414671424.0 END IONS BEGIN IONS PEPMASS=538.75 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_071.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Tetrabromobisphenol A M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 INCHI="InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" INCHIAUX= PUBMED=6366 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579553 SCANS=1 288.886993 25478.0 443.80191 6383.200195 538.749878 330089.0 END IONS BEGIN IONS PEPMASS=230.007 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_126.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0013_Dimethoate M+H PI=CASMI DATACOLLECTOR=CASMI2016 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=N/A PUBMED=91749 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579554 SCANS=1 58.995201 351310.3125 61.010799 1145031.5 62.0186 589532.0 76.021698 149567.0 78.9944 4278623.0 86.005898 93428.296875 88.0215 25487352.0 93.010002 1500748.5 104.016403 412854.3125 110.966103 331327.3125 119.993599 1080090.875 123.9981 972312.375 124.982101 21577262.0 126.010498 147685.703125 127.015503 352695.8125 128.007507 758004.3125 128.977005 849173.625 140.959106 201976.0 142.992599 53677452.0 143.999405 138025.40625 144.996796 77144.296875 155.970093 784464.875 156.954193 5532062.0 157.008301 1318280.25 158.969894 836865.375 170.969803 30860000.0 188.980301 407526.5 197.980698 2826798.25 198.964706 46635544.0 202.996094 65998.898438 230.007004 2171168.5 END IONS BEGIN IONS PEPMASS=497.946 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_072.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Perfluorooctanesulfonamide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI="InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)" INCHIAUX= PUBMED=62984 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579555 SCANS=1 118.991997 77940.703125 168.989197 164324.09375 218.986298 58082.101562 477.939911 74322.0 497.946594 11976163.0 END IONS BEGIN IONS PEPMASS=482.587 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_073.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Pentabromphenol M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br INCHI=InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H INCHIAUX= PUBMED=11359 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579556 SCANS=1 180.917099 3146.699951 482.587097 480856.1875 END IONS BEGIN IONS PEPMASS=222.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_127.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2540_quinmerac M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 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=N/A PUBMED=7045 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579557 SCANS=1 140.049301 1467298.625 141.057098 2922280.0 149.015198 1963188.0 176.026093 6182723.5 194.036804 3620413.0 204.020996 175601728.0 222.031601 52439308.0 END IONS BEGIN IONS PEPMASS=131.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_128.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Chinoxalin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC=C2N=CC=NC2=C1 INCHI=InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H INCHIAUX=N/A PUBMED=86222983 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579558 SCANS=1 71.049202 53930.101562 77.038803 64411.101562 95.049202 50854.0 104.0494 550357.125 131.060303 43367384.0 END IONS BEGIN IONS PEPMASS=487.029 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_074.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Flufenoxuron M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F 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= PUBMED=82863 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579559 SCANS=1 95.012398 17977.400391 104.0131 118643.398438 124.019997 32454.800781 136.040207 5230.200195 150.023605 66351.898438 156.026703 467900.09375 178.988098 122095.5 194.983093 189910.5 222.977798 6838.899902 238.048492 18470.400391 241.999802 5705.700195 248.033203 21693.900391 249.018402 6545.600098 256.015015 11032.900391 268.039215 4438.5 269.036804 64060.0 283.001892 24902.599609 284.009491 65443.800781 289.042999 95275.203125 304.015808 357748.1875 327.016113 6487.600098 329.010986 318778.1875 367.050201 8317.799805 396.041992 4492.200195 411.040009 199075.5 444.021698 8501.599609 447.016602 138758.5 467.022705 202395.5 487.029114 392028.8125 END IONS BEGIN IONS PEPMASS=402.843 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_075.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Hexachlorophene M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl INCHI="InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2" INCHIAUX= PUBMED=3472 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579560 SCANS=1 132.961502 7263.0 158.940994 388689.5 194.917603 3099587.0 252.934402 3419.0 266.917908 11851.700195 302.894287 212510.296875 330.889099 21304.400391 366.865692 858021.375 402.842499 3110767.25 END IONS BEGIN IONS PEPMASS=271.042 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_129.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2541_Thiacloprid amide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)N=C1SCCN1CC1=CN=C(Cl)C=C1 INCHI="InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)" INCHIAUX=N/A PUBMED=8925 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579561 SCANS=1 61.010799 69416.796875 72.9842 52125.601562 90.033798 618613.6875 91.041702 65341.5 98.999496 285777.09375 101.0168 535189.3125 103.032402 409914.1875 126.010498 39196564.0 127.018303 74739.296875 128.025894 83997.101562 129.011703 216231.90625 132.055603 349749.6875 143.037201 88397.0 144.021103 208143.59375 165.048096 156699.796875 168.032303 235266.0 186.013901 1542271.0 192.058899 815942.1875 211.008896 142368.40625 228.035599 13007801.0 229.019196 51621.800781 254.014893 18320708.0 271.041412 4971930.5 END IONS BEGIN IONS PEPMASS=223.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_130.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2372_Tetraglyme M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COCCOCCOCCOCCOC INCHI="InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" INCHIAUX=N/A PUBMED=86418 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579562 SCANS=1 59.049301 33807316.0 73.064903 56631.300781 89.0597 933895.6875 103.075401 25014652.0 133.085999 315837.59375 147.101593 1775645.375 223.154205 157031.703125 END IONS BEGIN IONS PEPMASS=347.916 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_076.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Tetrachlorosalicylanilide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 INCHI="InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)" INCHIAUX= PUBMED=13743 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579563 SCANS=1 123.995499 36048.101562 124.9795 2999389.5 158.940994 120726.703125 159.972702 1298241.625 160.956696 7100778.0 185.951904 182465.5 329.905396 25709.099609 347.91571 23943716.0 END IONS BEGIN IONS PEPMASS=256.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_131.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0117_Imidacloprid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=[O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1 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=N/A PUBMED=9221 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579564 SCANS=1 56.049702 1030512.125 57.044899 67849.203125 71.060402 263741.5 72.068298 152409.0 84.055603 8974555.0 90.033798 232789.59375 92.0494 106953.0 93.057198 44285.898438 97.0634 446980.0 98.071297 396477.8125 99.055298 1190729.75 106.065201 39118.398438 107.060402 43874.101562 114.010399 106288.101562 119.060204 40121.199219 126.010498 2339913.75 127.018402 88435.703125 128.007507 5281323.0 128.026093 4840773.5 131.060303 87021.5 132.068207 43331.0 133.063293 188188.203125 133.076004 291620.5 134.071304 191664.90625 140.013397 90787.898438 141.021393 275252.40625 146.058502 220972.90625 146.071304 583044.625 147.066498 557490.3125 148.086899 245260.40625 151.018402 586947.125 153.021194 90577.601562 158.071304 288715.40625 159.066193 133441.5 159.079193 251283.90625 166.029007 73278.101562 167.024796 245982.0 167.037003 466413.59375 168.032196 83452.296875 168.0448 42544.0 173.082108 948445.1875 174.089996 3943663.0 175.097794 32811832.0 176.081894 116457.296875 180.032303 166212.09375 181.027603 240078.59375 181.039703 155833.5 193.040207 228772.203125 194.047806 368520.09375 195.031906 140972.0 195.043396 127595.398438 208.051407 37750.300781 209.058807 37511032.0 210.066605 7230062.5 212.058502 6281230.5 226.061707 153485.59375 256.059509 10912223.0 END IONS BEGIN IONS PEPMASS=347.916 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_077.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Tetrachlorosalicylanilide M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)NC1=CC=CC=C1 INCHI="InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)" INCHIAUX= PUBMED=110942 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579565 SCANS=1 123.9953 26534.099609 124.9795 1657960.75 158.940903 65866.398438 159.972595 795408.375 160.956604 4258480.0 185.951797 93272.296875 347.915588 14019954.0 END IONS BEGIN IONS PEPMASS=119.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_132.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Indazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=c1n[nH]c2ccccc12 INCHI="InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)" INCHIAUX=N/A PUBMED=4909 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579566 SCANS=1 59.049301 265711.8125 65.038696 1035369.8125 92.0495 7727549.0 119.060402 139034992.0 END IONS BEGIN IONS PEPMASS=426.968 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_078.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=6:2 Fluorotelomer sulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=[H]C([H])(C([H])([H])S(O)(=O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI="InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)" INCHIAUX= PUBMED=106865 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579567 SCANS=1 406.961792 470088.59375 426.967987 1630643.625 END IONS BEGIN IONS PEPMASS=219.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_133.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0276_Primidone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1(C(=O)NCNC1=O)c1ccccc1 INCHI="InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)" INCHIAUX=N/A PUBMED=31645 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579568 SCANS=1 91.054199 2088566.75 95.049103 18712.5 105.069801 6444.200195 106.065102 717342.1875 115.054398 15166.0 117.069901 551982.125 119.085503 1576698.75 131.085495 41418.300781 133.0522 6532.600098 134.096405 179938.703125 144.080994 12535.400391 145.064804 103040.0 146.096497 25588.300781 147.067795 4953.5 162.091293 4152589.0 174.0914 192536.796875 176.106903 20334.199219 201.102402 4894.799805 208.097 42453.398438 219.112793 654986.8125 END IONS BEGIN IONS PEPMASS=669.422 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_079.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Monensin M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC[C@]1(CC[C@@H](O1)[C@@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@H](C)[C@H](OC)[C@@H](C)C(O)=O)O1)[C@H]1O[C@@H](C[C@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C INCHI="InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-/m0/s1" INCHIAUX= PUBMED=26293 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579569 SCANS=1 135.081696 4018.899902 137.097 25494.199219 153.092194 9603.599609 194.304001 4055.5 276.241699 3781.600098 318.017395 4166.600098 507.153107 4322.600098 637.393799 27241.0 669.421875 515574.0 END IONS BEGIN IONS PEPMASS=512.96 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_080.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Perfluorodecanoic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F INCHI="InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)" INCHIAUX= PUBMED=9181 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579570 SCANS=1 168.989395 3860767.0 196.984207 137274.09375 218.986206 5900840.0 268.983093 5020737.0 318.979492 782788.625 468.970093 16139342.0 END IONS BEGIN IONS PEPMASS=239.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_134.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0271_Pirimicarb M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C(=O)Oc1nc(nc(C)c1C)N(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=N/A PUBMED=15546 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579571 SCANS=1 56.013199 1382673.75 72.044502 395497024.0 83.024002 2199093.75 85.075996 18412772.0 109.076103 8338657.5 137.070908 13795932.0 138.078796 2756509.75 150.1026 9151010.0 152.081894 859859.8125 166.097504 1829403.25 167.105392 3814304.5 182.128906 208894112.0 195.160507 17350558.0 239.150299 233580448.0 END IONS BEGIN IONS PEPMASS=325.184 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_081.mgf SEQ=*..* IONMODE= Negative ORGANISM=CASMI NAME=Dodecylbenzenesulfonic acid M-H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O INCHI="InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)" INCHIAUX= PUBMED=8172 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579572 SCANS=1 170.004196 6111.600098 183.0121 143880.90625 184.019897 18490.400391 197.027695 15147.700195 255.137604 3625.800049 261.223602 2794.899902 325.184204 656324.625 END IONS BEGIN IONS PEPMASS=222.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_135.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0148_Chloridazon M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C(Cl)C(=O)N(N=C1)c1ccccc1 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=N/A PUBMED=22563 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579573 SCANS=1 53.038799 314790.5 55.029301 387247.1875 63.9949 283877.5 65.038696 1519289.625 75.994904 175884.0 77.038498 1262510.125 83.024002 528394.5 87.994797 338344.3125 92.0495 9526409.0 93.057297 352664.90625 94.065102 3233465.0 95.049103 1895292.375 100.990097 455953.8125 104.0495 15295549.0 105.0448 556994.0 119.000702 169887.09375 119.060204 348275.0 120.044403 186304.09375 128.985001 2863790.25 130.065002 245637.09375 131.060303 186026.296875 132.044403 275370.90625 146.011505 1872191.625 149.015106 317255.3125 150.010406 169178.90625 159.055405 448257.0 177.021393 217636.40625 186.066193 955867.8125 193.029099 1394672.375 195.031693 250797.09375 205.016495 513807.5 222.042801 168543760.0 END IONS BEGIN IONS PEPMASS=167.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_082.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Cyromazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=NC(NC2CC2)=NC(N)=N1 INCHI="InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)" INCHIAUX= PUBMED=43550 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579574 SCANS=1 56.049599 890015.8125 58.0653 2683323.0 60.055698 19158144.0 68.024399 2064966.25 70.040001 448485.8125 81.044701 459195.1875 83.060402 8710302.0 85.050797 32494888.0 100.086899 846321.0 108.055603 6498543.5 110.046097 1230449.0 112.061699 576228.125 125.0821 17335174.0 127.072701 814654.5 139.072495 2935127.5 140.093002 1145310.125 150.077499 826622.3125 167.103897 206684544.0 END IONS BEGIN IONS PEPMASS=188.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_136.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0173_Desethylatrazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)Nc1nc(N)nc(Cl)n1 INCHI="InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)" INCHIAUX=N/A PUBMED=5959 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579575 SCANS=1 61.9795 458452.09375 68.024399 5884357.5 79.005798 15402704.0 86.034798 1295327.0 104.000999 15558673.0 110.046097 10571969.0 110.071297 689761.625 128.056702 1757461.25 146.022705 149564800.0 188.069702 215594128.0 END IONS BEGIN IONS PEPMASS=123.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_083.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-(Dimethylamino)pyridine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C1=CC=NC=C1 INCHI="InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3" INCHIAUX= PUBMED=13646 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579576 SCANS=1 79.041397 1767018.125 80.0494 4290446.5 107.060204 4696611.0 108.0681 7461184.5 123.0914 744835392.0 END IONS BEGIN IONS PEPMASS=323.02 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_137.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0020_Chloramphenicol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O INCHI="InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" INCHIAUX=N/A PUBMED=8705 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579577 SCANS=1 82.945099 44182.601562 118.065201 5629.600098 119.073097 26148.199219 127.966904 4146.0 132.057098 14916.200195 145.052307 4277.799805 146.060394 2860.399902 148.063095 3954.199951 149.015396 3379.899902 150.023605 3301.199951 164.026093 4756.799805 165.066101 245288.0 170.060303 6739.0 178.050201 3264.300049 206.036804 20661.300781 229.005905 22540.0 241.005997 37519.5 257.996002 64024.398438 269.996094 3965.399902 274.99881 355964.5 286.99881 6999.100098 305.009491 141206.5 END IONS BEGIN IONS PEPMASS=114.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_084.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Creatinine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1CC(=O)N=C1N INCHI="InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)" INCHIAUX= PUBMED=568 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579578 SCANS=1 57.057499 160462.5 58.0653 4760539.5 70.0653 149661.5 72.044502 776245.8125 86.071297 4838806.0 114.0662 67953792.0 END IONS BEGIN IONS PEPMASS=134.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_138.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0291_5-Methyl-1H-benzotriazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC=C2NN=NC2=C1 INCHI="InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)" INCHIAUX=N/A PUBMED=92249 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579579 SCANS=1 53.0387 1290617.25 77.038597 6866726.5 79.054199 61014684.0 80.0495 1199882.875 89.038498 1140185.5 95.049103 7915908.5 96.044502 1454701.125 105.044701 2410916.5 106.065102 35028536.0 134.071198 843967360.0 END IONS BEGIN IONS PEPMASS=176.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_139.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2599_7-Amino-4-methylcoumarin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC(=O)OC2=CC(N)=CC=C12 INCHI="InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3" INCHIAUX=N/A PUBMED=5656 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579580 SCANS=1 68.013298 766781.875 79.054298 684475.625 91.054298 1313512.0 93.057297 484958.1875 93.069801 734134.1875 103.054199 4709790.5 105.069901 4663552.5 109.064697 652272.8125 115.054199 9748562.0 117.057297 21936710.0 118.065201 582035.875 120.080803 41389352.0 130.065094 5115348.0 131.049194 1797069.5 131.072906 4135492.75 132.080795 12681677.0 133.052307 2224461.0 133.064896 1535973.875 134.060104 817806.0 143.060699 682887.625 148.075699 8032350.0 176.070602 478165248.0 END IONS BEGIN IONS PEPMASS=119.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_085.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Benzimidazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N1C=NC2=CC=CC=C12 INCHI="InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)" INCHIAUX= PUBMED=5593 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579581 SCANS=1 59.049301 5846064.0 65.038597 303218.6875 92.0494 955230.8125 119.060303 251317344.0 END IONS BEGIN IONS PEPMASS=100.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_086.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Cyclohexylamine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1CCCCC1 INCHI="InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" INCHIAUX= PUBMED=7677 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579582 SCANS=1 53.038799 152435.296875 55.054401 4621998.0 58.028999 19830.0 83.085503 18227198.0 100.112099 6008278.5 END IONS BEGIN IONS PEPMASS=278.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_140.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0361_Venlafaxine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 INCHI="InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" INCHIAUX=N/A PUBMED=4054 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579583 SCANS=1 58.0653 24419702.0 79.054398 97801.898438 81.069901 233600.796875 107.085899 131035.796875 121.064903 3290944.0 135.080597 104605.796875 147.080505 1456198.625 152.143402 85962.0 159.080399 256478.90625 173.096405 661085.0 215.143295 1087204.875 222.077896 70093.601562 260.201294 5900813.5 278.211792 9778740.0 END IONS BEGIN IONS PEPMASS=180.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_141.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0594_Memantine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2 INCHI="InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3" INCHIAUX=N/A PUBMED=213021 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579584 SCANS=1 69.069901 665849.1875 81.069901 1976327.625 91.054001 819750.5 93.069801 3238995.25 95.085503 1408537.625 105.069801 400414.59375 107.085503 41519192.0 121.101196 3638299.5 135.116806 1923531.75 163.147995 320742496.0 180.174606 104011792.0 END IONS BEGIN IONS PEPMASS=167.045 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_087.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Nitrobenzamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)C1=C(C=CC=C1)[N+]([O-])=O INCHI="InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)" INCHIAUX= PUBMED=11178542 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579585 SCANS=1 50.015301 332681.09375 51.023201 1177739.75 52.018398 26185.300781 76.030998 22813.900391 78.033798 1824839.5 81.033501 18824.800781 92.025703 74763.5 96.044403 41429.5 120.0205 23742.800781 150.0186 14099669.0 END IONS BEGIN IONS PEPMASS=223.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_142.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2363_Acetamiprid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(Cc1ccc(Cl)nc1)C(C)=NC#N 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" INCHIAUX=N/A PUBMED=2818 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579586 SCANS=1 56.049702 59258432.0 63.023102 256747.796875 72.983902 443533.3125 73.076103 260696.90625 81.033501 290913.59375 90.033798 4789857.5 91.041702 436848.09375 98.999603 1739988.375 126.010498 165009840.0 144.020996 1564099.0 146.071198 367338.09375 155.037094 502378.8125 168.032104 253195.5 181.052597 1990166.875 182.048203 572951.125 187.0979 3203299.5 196.063599 1681407.25 206.048004 1524333.875 223.074493 98269688.0 END IONS BEGIN IONS PEPMASS=192.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_088.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Carbendazim M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 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= PUBMED=23741 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579587 SCANS=1 92.049599 190583.09375 132.055603 1291939.25 133.063293 670154.625 135.055405 266139.40625 160.050507 186714176.0 192.076706 81890328.0 END IONS BEGIN IONS PEPMASS=327.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_143.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2327_Clozapine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1CCN(CC1)C1=C2C=CC=CC2=Nc2ccc(Cl)cc2N1 INCHI="InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3" INCHIAUX=N/A PUBMED=323 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579588 SCANS=1 58.0653 1808969.125 82.065102 353630.40625 84.080803 28711334.0 85.075996 1489974.0 99.091698 289198.59375 191.060303 337635.8125 192.0681 22980288.0 200.026093 340202.09375 206.083893 460881.1875 218.083694 448506.09375 220.087097 492294.3125 226.029205 742478.625 227.037094 17842286.0 228.044998 762358.125 229.052795 1248421.875 234.102707 707852.6875 235.110397 1295944.375 241.052994 373296.40625 243.068604 422602.0 244.063705 470362.6875 246.103104 243284.90625 253.052704 1807193.5 254.060699 302283.0 255.055893 1387368.375 268.06311 577090.125 270.079315 183964720.0 281.071594 461876.59375 296.095093 15560370.0 327.137207 170068720.0 END IONS BEGIN IONS PEPMASS=139.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_089.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Methyl pyrazine 2-carboxylate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC(=O)C1=CN=CC=N1 INCHI="InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3" INCHIAUX= PUBMED=65523 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579589 SCANS=1 52.018299 123253.203125 67.054199 13800.099609 69.033501 53455.898438 69.044701 12448.5 79.028999 926396.6875 81.033401 71870.703125 81.044601 137553.5 83.049103 30883.099609 95.049103 34071.800781 97.039497 9755976.0 99.0438 20260.199219 107.023903 607503.5 111.043999 15519.5 111.055199 58358.800781 121.039703 14461.5 125.034401 9729142.0 127.038696 31921.400391 139.050003 2942251.0 END IONS BEGIN IONS PEPMASS=147.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_144.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Cumarin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C1OC2=CC=CC=C2C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=N/A PUBMED=3365 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579590 SCANS=1 77.038597 114069.796875 91.054199 4807781.0 95.049103 222711.5 102.046402 87555.203125 103.054199 15356255.0 105.044601 65592.398438 119.049202 208139.296875 147.0439 57492340.0 END IONS BEGIN IONS PEPMASS=151.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_090.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Mercaptobenzimidazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=SC1=NC2=CC=CC=C2N1 INCHI="InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)" INCHIAUX= PUBMED=616466 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579591 SCANS=1 65.038498 141409.703125 92.0494 544916.875 93.057297 5507021.5 118.052498 2032992.625 119.060402 1085892.875 150.024399 130153.0 151.032394 110769840.0 END IONS BEGIN IONS PEPMASS=307.111 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_145.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0574_fluconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F INCHI="InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" INCHIAUX=N/A PUBMED=4946 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579592 SCANS=1 70.040001 17286818.0 82.040001 331846.6875 83.047699 381647.1875 84.055603 147257.203125 91.0541 150834.90625 100.050499 53235.398438 101.038696 73695.703125 119.029198 68033.0 119.049103 64175.101562 121.0448 5346092.5 127.0354 10372364.0 129.044601 468302.8125 139.035294 7881080.0 141.014603 1207277.125 141.050995 6436284.0 145.0448 56242.800781 146.039703 70888.796875 147.035004 79556.601562 149.039597 179211.0 151.0354 6782326.5 163.055603 74551.898438 164.043198 146290.40625 165.051193 64279.5 166.046295 1135559.875 167.050293 185573.5 168.061707 146129.296875 169.046005 25181010.0 170.071304 212569.5 172.055603 209598.5 173.051102 2029780.0 176.030396 66663.296875 177.0457 358740.90625 178.046204 186532.40625 187.056595 163081.5 193.057205 989224.875 200.061905 3802090.25 208.067703 172103.40625 219.060593 77081.898438 220.0681 41689072.0 238.078598 34456032.0 289.1008 3204738.0 307.111389 50778448.0 END IONS BEGIN IONS PEPMASS=196.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_091.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=N-Acetyl Mesalazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(O)C(=C1)C(O)=O INCHI="InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)" INCHIAUX= PUBMED=58958 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579593 SCANS=1 65.038597 20979.199219 73.028397 48164.199219 80.0494 168055.796875 81.033501 41236.699219 92.0495 38401.898438 93.033501 14191.0 108.044296 1501616.125 109.028297 25740.0 110.059998 331427.8125 122.059898 39796.101562 134.059906 36609.5 136.0392 5748645.0 137.023193 22815.0 150.054993 94904.398438 152.070496 484779.5 154.049805 251014.5 178.049805 8438411.0 196.060394 4945651.0 END IONS BEGIN IONS PEPMASS=260.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_146.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0039_Propranolol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)NCC(O)COc1cccc2ccccc12 INCHI="InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3" INCHIAUX=N/A PUBMED=2405 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579594 SCANS=1 56.049599 20465772.0 58.0653 22003054.0 60.080898 1673418.25 72.080803 29168150.0 74.060097 33197158.0 84.080803 982662.625 86.096397 6347901.5 90.054802 870886.625 98.096397 23301566.0 100.112 4116376.75 115.054199 781236.1875 116.107002 57079620.0 128.062103 401537.59375 129.069794 6134166.5 132.101807 1331209.0 141.069794 4193838.75 143.049103 778749.125 145.064804 3327825.75 153.069901 2909790.0 154.077606 440672.90625 155.085495 18253784.0 157.064804 19837536.0 165.070007 4990664.5 168.057098 1242368.625 171.080307 705314.1875 183.080505 34023636.0 218.117493 5198833.0 242.153595 954762.375 260.16449 270543264.0 END IONS BEGIN IONS PEPMASS=150.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_092.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2'-Methylacetanilide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=C(C)C=CC=C1 INCHI="InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)" INCHIAUX= PUBMED=10298354 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579595 SCANS=1 65.038803 70315.601562 91.0541 647150.375 93.057297 3851480.75 106.065102 71457.296875 108.080704 70155752.0 109.064796 1406040.5 132.080704 649645.375 150.091293 53707396.0 END IONS BEGIN IONS PEPMASS=326.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_147.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0543_Bisoprolol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI="InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3" INCHIAUX=N/A PUBMED=3869 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579596 SCANS=1 56.049702 14148801.0 58.0653 2198534.0 60.080898 354666.1875 69.07 182228.0 72.080803 16353899.0 74.060097 45846116.0 75.044098 1048314.625 79.054199 495274.1875 84.080803 515991.3125 89.038597 1165938.125 91.054199 3755978.25 98.096397 11947350.0 100.112198 379223.90625 105.069901 1519084.0 107.049103 6407095.5 116.107002 99026744.0 117.069901 308674.5 119.049103 2510813.25 119.085602 395730.09375 121.064796 1714964.875 129.069901 182983.296875 133.064804 5220720.5 134.059998 347202.59375 137.059692 1070872.125 145.064804 2984298.25 147.080399 4519931.5 162.091293 2764611.0 163.075302 1128105.125 180.101593 174213.90625 204.138397 2501171.75 222.148804 4397176.0 326.232697 165959168.0 END IONS BEGIN IONS PEPMASS=212.151 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_093.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Terbuthylazine-2-hydroxy M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNC1=NC(=O)N=C(NC(C)(C)C)N1 INCHI="InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)" INCHIAUX= PUBMED=4324299 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579597 SCANS=1 56.049599 410561.8125 57.070099 86930.601562 65.038696 195822.796875 67.054298 77118.703125 69.0084 106713.296875 70.028801 257420.796875 71.060501 315140.3125 85.039597 374675.1875 86.034897 648902.1875 90.033798 212740.203125 92.0495 593394.3125 93.057198 498720.59375 97.039597 271127.8125 99.055298 14463306.0 106.065102 102305.898438 107.060402 186643.0 110.059898 245029.40625 114.010498 937220.625 114.0662 372446.90625 126.010498 9187990.0 127.018303 580935.5 128.026093 53646812.0 133.076004 459289.5 142.005402 161081.40625 144.020905 160646.09375 156.087997 6777388.5 176.081802 951191.875 END IONS BEGIN IONS PEPMASS=329.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_148.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Labetalol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 INCHI="InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)" INCHIAUX=N/A PUBMED=5411 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579598 SCANS=1 65.038696 118062.898438 79.054298 68293.398438 91.054298 12791263.0 94.065201 57337.101562 105.070099 53931.398438 106.065201 478534.90625 107.049301 190485.09375 116.0494 171288.90625 117.033401 20834.199219 118.065201 49080.398438 119.049202 97840.796875 120.044502 155222.0 133.052307 72680.101562 133.101303 144746.90625 134.060104 1102957.125 135.044205 189747.09375 136.075806 85049.203125 144.044495 209000.09375 145.028397 58159.101562 147.044006 315533.90625 148.075806 16694.199219 148.112 26621.5 161.059906 66472.398438 162.054993 15175302.0 164.070694 1384067.0 165.054794 1242196.25 172.076004 22701.5 179.081604 1482274.125 180.065598 359056.40625 190.086395 1656431.75 194.081299 198175.203125 207.113007 2221086.25 208.097595 102660.796875 222.113007 16003.799805 252.102097 26614.099609 294.149109 3907429.75 311.17569 14446053.0 312.159698 494232.5 329.186188 9270597.0 END IONS BEGIN IONS PEPMASS=376.986 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_094.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ambroxol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C(Br)C=C(Br)C=C1CNC1CCC(O)CC1 INCHI="InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2" INCHIAUX= PUBMED=2047 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579599 SCANS=1 81.069901 13116.700195 98.060097 21827.099609 104.049599 5330.200195 116.107101 35175.601562 166.074295 15634.0 182.968002 20827.0 261.886292 451792.8125 376.986298 103132.296875 END IONS BEGIN IONS PEPMASS=265.191 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_149.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2401_Tetracain M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCNc1ccc(cc1)C(=O)OCCN(C)C INCHI="InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3" INCHIAUX=N/A PUBMED=3100 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579600 SCANS=1 65.038597 302362.6875 70.065201 1916568.25 72.080803 70591752.0 92.0494 2404414.25 105.056999 754701.3125 106.065102 1005404.625 120.044403 3404932.75 148.112 1036815.875 176.106995 262150896.0 220.133194 19049534.0 265.191101 34461636.0 END IONS BEGIN IONS PEPMASS=147.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_095.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Phenyltetrazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N1N=NN=C1C1=CC=CC=C1 INCHI="InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)" INCHIAUX= PUBMED=78860 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579601 SCANS=1 65.038597 37728.300781 66.046402 46938.398438 77.038399 92411.101562 90.046402 66294.796875 91.054199 245959.09375 92.049202 29825.199219 95.048897 53721.898438 104.0494 27829054.0 119.060303 506456.1875 147.066406 4119690.75 END IONS BEGIN IONS PEPMASS=218.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_096.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Captopril M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O INCHI="InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" INCHIAUX= PUBMED=40130 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579602 SCANS=1 70.065201 16540395.0 75.026299 9400146.0 95.085503 53190.398438 97.064697 36510.898438 103.021202 201177.703125 109.101097 19142.699219 114.054901 45679.699219 116.070602 17676558.0 137.095703 20042.699219 155.106506 45508.699219 172.078995 4405647.0 184.096893 72044.398438 200.073898 717682.375 218.084503 6912122.5 END IONS BEGIN IONS PEPMASS=256.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_150.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0514_Finasteride M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)CCOC(c1ccccc1)c1ccccc1 INCHI="InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3" INCHIAUX=N/A PUBMED=13905 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579603 SCANS=1 88.075699 678846.125 151.054001 403850.90625 152.061996 11111366.0 165.069901 14000327.0 166.077805 4908415.0 167.085495 279274080.0 169.064896 366495.09375 256.169495 968164.875 END IONS BEGIN IONS PEPMASS=214.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_151.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0154_Simetryn M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNc1nc(NCC)nc(SC)n1 INCHI="InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" INCHIAUX=N/A PUBMED=13625 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579604 SCANS=1 68.024399 17680488.0 71.060402 35119264.0 74.005898 3905384.75 91.032402 1967727.625 96.055603 56251868.0 102.037201 4156954.5 113.082298 1339369.625 116.027702 15449974.0 119.063698 647689.125 124.086899 112104048.0 138.077393 2086995.5 141.113297 848580.125 144.058899 45411664.0 158.049194 926747.125 166.108704 22307704.0 186.080795 14415960.0 199.088303 1238976.375 214.112 573988288.0 END IONS BEGIN IONS PEPMASS=225.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_097.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=PHIP M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cn1c2cc(cnc2[nH]c1=N)-c1ccccc1 INCHI="InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)" INCHIAUX= PUBMED=1476 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579605 SCANS=1 140.049194 378344.3125 157.076096 954753.375 165.077103 533124.375 167.060593 713824.875 181.075699 414517.3125 183.091797 853020.0 184.086899 714435.625 208.087097 1426030.625 210.090103 14844303.0 225.113495 342511808.0 END IONS BEGIN IONS PEPMASS=152.016 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_152.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2589_2-hydroxybenzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C1NC2=C(S1)C=CC=C2 INCHI="InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" INCHIAUX=N/A PUBMED=65280 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579606 SCANS=1 65.038597 132402.203125 80.0495 271954.90625 92.0495 1731473.25 97.010696 81951.203125 109.010597 490964.0 119.036499 434148.8125 124.0215 2049575.0 152.016403 43246204.0 END IONS BEGIN IONS PEPMASS=311.131 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_098.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Desloratadine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1 INCHI="InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2" INCHIAUX= PUBMED=110575 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579607 SCANS=1 80.0494 114879.5 82.065102 238195.203125 93.057198 149924.703125 214.041504 126571.203125 218.096603 131809.296875 219.103897 57500.601562 228.057297 326287.40625 229.065201 162110.0 230.073196 127218.203125 230.095993 194208.0 231.104202 657452.8125 232.112 254897.203125 233.119705 163821.796875 243.104202 1051405.75 244.112106 977879.8125 245.119995 119223.398438 246.127701 372794.5 247.135498 660320.875 252.057205 291263.0 253.065201 1046151.125 256.112701 132733.296875 257.119904 291932.59375 258.127808 9853781.0 259.135498 53691604.0 264.0578 102896.101562 266.072998 989056.125 267.080902 3993375.25 268.088593 270464.5 277.065186 96098.296875 278.073395 575477.375 279.080902 5034042.0 280.088806 1786974.5 281.096588 808955.875 282.104401 10785380.0 292.088715 1794470.875 293.096497 257527.5 294.104309 16694219.0 309.115112 276228.8125 311.13089 51561848.0 END IONS BEGIN IONS PEPMASS=296.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_153.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Acetylsulfamethoxazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 INCHI="InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)" INCHIAUX=N/A PUBMED=101359 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579608 SCANS=1 65.038597 9703455.0 68.0495 113896.101562 72.044403 129508.796875 79.054199 101084.203125 80.0494 334181.5 92.0494 2434448.75 93.033401 6563923.0 93.057198 4326945.5 94.065102 2295795.75 97.039497 123800.5 98.047401 144447.09375 99.055199 3503101.5 106.065002 343633.5 107.060303 754965.625 108.044296 14312738.0 110.059998 650557.625 111.043999 127835.0 118.065201 187108.703125 119.059998 75316.898438 121.075996 89808.101562 124.039101 100677.398438 131.060303 311605.59375 132.0681 445126.6875 133.075897 109194.0 134.059998 26120906.0 135.067703 982784.1875 136.075607 9439342.0 140.016296 186263.796875 143.060394 92944.101562 145.075806 112119.398438 146.071198 4561557.0 147.055099 229637.59375 147.078995 2817210.75 148.063004 143718.0 148.086807 672934.625 149.070908 271515.5 150.054901 1934638.875 150.078705 124290.796875 151.032394 227507.796875 152.070602 1324882.875 156.0112 2371131.0 156.9953 190811.90625 160.086807 6093578.5 161.001404 766994.125 161.070999 209998.90625 162.066101 3608022.25 172.029602 84787.601562 172.086807 270811.59375 173.058197 121992.296875 174.022003 623042.875 176.027603 1175916.375 177.011307 165013.0 188.081696 7756839.5 189.0896 1484983.5 190.097397 2691912.75 191.081604 96503.796875 193.042892 119370.203125 194.038193 4404319.5 195.022003 233378.90625 198.021805 16596285.0 201.065796 570511.375 202.097107 446616.6875 214.097305 426241.0 216.032303 272841.40625 216.089401 192982.703125 218.0383 466154.0 230.092194 831723.375 232.108002 580548.875 236.048706 2316676.25 254.059402 359908.8125 278.059998 225790.0 296.069885 66643576.0 END IONS BEGIN IONS PEPMASS=294.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_099.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ondansetron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2 INCHI="InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3" INCHIAUX= PUBMED=4434 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579609 SCANS=1 83.060402 1020073.875 143.072906 280084.59375 143.085602 508041.1875 154.065002 178942.90625 155.073105 256129.5 167.072998 1104628.0 168.080795 453624.59375 169.088593 2962864.0 170.096405 75139992.0 171.067596 858284.125 182.096497 3769175.75 183.104095 189532.296875 184.112106 51024328.0 212.106903 21813242.0 294.160004 137951072.0 END IONS BEGIN IONS PEPMASS=197.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_154.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=_4-Fluorobenzoylpropionic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)CCC(=O)C1=CC=C(F)C=C1 INCHI="InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)" INCHIAUX=N/A PUBMED=2771 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579610 SCANS=1 55.018002 19618.599609 57.070099 5414.700195 67.054298 28370.400391 69.069901 15261.099609 79.054298 17423.800781 81.069901 41805.300781 83.049202 6607.299805 85.028297 7041.5 85.064796 16656.699219 91.054001 10275.900391 93.069901 25469.300781 95.029297 17577.800781 95.049103 14738.200195 97.064796 35244.199219 99.044098 5380.200195 103.054298 20247.199219 105.069901 22957.400391 109.0448 15527.700195 109.064796 70828.0 111.043999 17253.0 113.039803 6993.700195 113.0597 13666.099609 115.0541 25491.599609 121.044899 67978.203125 121.064598 6686.700195 123.024101 2358520.0 133.0448 277233.3125 135.060501 106094.203125 137.059692 61678.601562 151.055405 1574278.5 161.039902 6466.799805 179.050293 4657448.0 197.060303 12795.0 END IONS BEGIN IONS PEPMASS=264.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_100.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Melperon M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1 INCHI="InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3" INCHIAUX= PUBMED=14646 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579611 SCANS=1 95.0289 632371.375 100.112099 4936264.0 123.024101 100986512.0 165.071106 187132208.0 246.165802 431659.1875 264.175903 135088512.0 END IONS BEGIN IONS PEPMASS=325.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_155.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0516_Acetyl-sulfamethoxazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 INCHI="InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3" INCHIAUX=N/A PUBMED=2337 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579612 SCANS=1 58.0653 11459188.0 70.065201 478872.5 72.080803 611701.625 83.029099 994765.125 84.080803 2281497.0 89.038597 340367.09375 97.044701 347664.90625 109.0448 160997936.0 116.0494 23900004.0 121.044701 1173268.0 123.024002 2131118.0 123.060402 679509.5 125.039803 410074.8125 129.069901 1666279.75 130.065094 1198004.875 133.044907 571891.625 137.076096 552563.125 140.049393 1725018.75 142.065094 1128550.0 144.044296 1792227.0 146.052704 327777.6875 147.060196 839690.625 154.065002 910925.1875 156.080704 5205787.5 158.059998 466509.59375 159.060394 652826.375 166.065094 11722807.0 168.080399 827992.125 184.075699 721497.3125 215.085403 2876483.75 218.059998 1008998.5 220.067993 1695963.75 221.0634 7699396.0 222.071198 3979661.5 224.086807 500983.1875 227.0728 5757829.5 233.076004 1363176.625 234.071304 25443992.0 235.079102 913023.125 235.091705 4083072.75 236.086899 1965940.625 238.065994 2947707.5 240.080399 1203158.5 241.088501 1828728.25 242.096298 5899844.5 245.076004 918325.875 246.071396 2319078.75 246.084 763106.1875 247.079102 15130099.0 250.102493 3461280.75 260.086609 1677497.875 261.094696 1643038.0 262.1026 51160728.0 280.113098 3649059.75 307.160492 4390526.0 325.17099 223433344.0 END IONS BEGIN IONS PEPMASS=267.109 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_101.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="1-(3-carboxypropyl)-3,7-dimethylxanthine" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C INCHI="InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)" INCHIAUX= PUBMED=133451 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579613 SCANS=1 56.049702 30232.400391 69.0448 87000.0 81.0448 43562.699219 83.024002 67935.796875 83.060402 68302.0 87.043999 70065.296875 108.055702 87806.398438 109.075996 19102.800781 110.071297 246920.703125 121.063499 15512.400391 122.071198 93843.0 135.066498 16665.400391 136.050507 114721.703125 136.086807 14024.0 137.082199 36755.398438 138.066193 1894773.375 149.082397 70362.5 150.066299 18125.0 150.1026 262334.6875 154.061203 139452.5 162.089798 18306.699219 163.061493 63119.800781 165.076996 203970.40625 178.097702 18692.699219 180.063904 119566.296875 181.072006 3339307.5 193.072098 8650501.0 205.108398 388407.0 207.087708 123513.0 211.082596 1287694.0 221.103302 13762505.0 225.098404 103336.898438 249.098297 12236869.0 267.108795 5375948.0 END IONS BEGIN IONS PEPMASS=166.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_156.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ethyl-p-aminobenzoate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)C1=CC=C(N)C=C1 INCHI="InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" INCHIAUX=N/A PUBMED=5291 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579614 SCANS=1 53.038799 275292.8125 65.038803 265793.8125 77.038597 884384.3125 92.0494 888958.3125 93.057198 746446.125 94.065102 45617136.0 95.049103 1462698.0 105.044601 519428.90625 120.044296 46175100.0 122.096199 290315.3125 138.054794 97499832.0 166.086197 15881942.0 END IONS BEGIN IONS PEPMASS=191.045 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_102.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Nitroquinoline-1-oxide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=[O-][N+](=O)c1cc[n+]([O-])c2ccccc12 INCHI=InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H INCHIAUX= PUBMED=5740 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579615 SCANS=1 53.038799 73443.101562 66.046501 74963.796875 77.038597 179494.296875 89.038498 100651.703125 90.046402 621124.3125 91.041702 592918.8125 93.057098 79588.203125 94.041298 39218.5 95.049202 430746.6875 101.038902 53423.699219 104.0495 1224584.75 105.0336 58852.800781 105.0448 119202.5 105.057404 167380.0 109.052399 39626.699219 116.0495 2245603.25 117.057297 369939.40625 119.036598 36558.898438 120.044502 68990.296875 121.0522 47095.398438 128.0495 3254929.5 132.044403 1525787.875 133.0522 302759.1875 134.023804 79487.0 144.044403 1078801.625 145.0522 12010581.0 148.0392 49985.699219 149.047195 1538652.625 160.039307 330164.5 161.047104 9279911.0 162.0186 1224775.375 176.034302 42839.0 177.042099 3884253.5 180.029205 1063695.375 191.045105 23546920.0 END IONS BEGIN IONS PEPMASS=494.266 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_157.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2258_Imatinib M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CN=CC=C3)=C(C)C=C2)CC1 INCHI="InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)" INCHIAUX=N/A PUBMED=115224 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579616 SCANS=1 56.049702 540922.375 58.0653 1124831.25 70.065201 1538004.25 72.080803 186801.40625 78.033798 27272.5 80.0495 31752.099609 82.065102 23969.199219 83.060402 101009.398438 84.068199 260391.703125 90.046402 57149.800781 91.054199 231492.90625 94.065201 21193.599609 95.049202 19642.699219 97.075996 714515.1875 98.083801 1026691.625 99.091698 2949192.75 100.099503 262801.8125 101.1073 34235.0 104.0495 227599.90625 105.033501 203631.40625 105.044701 172039.203125 109.075996 169309.203125 111.091698 783105.6875 112.099602 180442.0 115.0541 18665.699219 117.057297 18551.0 118.041298 215762.796875 119.049103 1171808.25 121.075996 313587.5 131.0495 126168.898438 131.060394 1108178.875 132.044403 102199.296875 132.068207 299323.40625 132.080597 58122.398438 135.091599 115308.898438 146.071198 36546.800781 146.096405 27785.199219 158.060196 219387.703125 158.071503 28956.699219 160.0755 117435.703125 162.091095 30264.5 167.085098 21585.400391 173.082306 130261.0 174.066193 72642.296875 174.091202 233692.296875 174.114899 20449.300781 179.085495 72914.398438 185.082306 85138.398438 189.138702 765123.125 194.096497 605958.625 195.104507 57470.300781 196.099197 24803.199219 204.080902 130085.203125 206.084 412856.1875 207.067795 89378.398438 210.091507 20150.599609 210.115295 24455.599609 217.133606 2995585.75 219.091705 165845.40625 220.0755 71060.898438 220.099701 65901.101562 221.107407 697535.125 222.091293 4207845.0 223.099106 820831.875 224.094894 32772.601562 232.063202 28121.900391 237.102203 83933.101562 237.126495 22986.300781 238.110107 698320.125 239.117706 33933.898438 246.102402 25221.900391 247.086594 2527518.5 248.094406 67685.796875 249.0896 70679.296875 249.102295 89542.296875 259.098297 126238.0 260.105408 73924.296875 261.1008 35191.898438 261.113586 86170.0 262.133789 26623.599609 263.105591 25569.800781 263.117889 269252.1875 264.11319 1842332.875 265.097198 1256361.0 272.118286 28531.400391 273.102295 71013.898438 274.097198 238411.09375 275.105194 37283.398438 276.124695 103384.601562 277.107391 22894.0 288.112305 25452.199219 290.128906 874975.625 348.136597 19567.199219 349.145203 81262.0 350.129211 97241.0 351.126495 254364.203125 351.161987 451540.90625 361.13269 131330.59375 363.124695 35755.800781 364.119812 38344.398438 364.156403 80613.203125 365.163208 31247.199219 366.171295 420694.8125 367.155396 33072.800781 374.140808 27025.599609 375.146698 19512.5 376.155914 554255.3125 377.139801 730750.3125 378.13501 2587342.25 379.142792 1602254.375 393.158508 22788.900391 394.166412 16375561.0 396.181396 69370.101562 397.188202 28618.900391 476.256714 387313.6875 494.26651 18027274.0 END IONS BEGIN IONS PEPMASS=148.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_103.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Cinnamamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)\C=C\C1=CC=CC=C1 INCHI="InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+" INCHIAUX= PUBMED=4437896 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579617 SCANS=1 77.038803 219706.5 79.054199 138932.09375 95.049103 51870.699219 102.046204 54460.898438 103.054199 10759963.0 105.069801 2948063.5 106.065102 646152.1875 130.065201 128721.101562 131.049103 49947236.0 148.075607 19728706.0 END IONS BEGIN IONS PEPMASS=253.031 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_158.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0320_Thiacloprid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Clc1ccc(CN2CCSC2=NC#N)cn1 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" INCHIAUX=N/A PUBMED=7222 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579618 SCANS=1 63.023201 300933.3125 72.983902 494654.6875 81.0336 314422.59375 90.033798 5103102.5 91.041603 633046.8125 98.999496 2178436.75 126.010498 201998224.0 128.026093 273389.6875 144.020996 1715897.75 151.0056 1068938.25 157.050995 392325.3125 186.013901 12538586.0 190.043198 429401.40625 193.027603 386882.8125 194.047806 269282.6875 211.009094 1690273.75 217.054306 1649533.125 226.020004 2192658.0 236.004395 848095.875 253.030899 100396432.0 END IONS BEGIN IONS PEPMASS=215.978 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_104.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Benzothiazolesulfonic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OS(=O)(=O)C1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)" INCHIAUX= PUBMED=28443 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579619 SCANS=1 68.049599 15254.700195 78.033897 126186.796875 82.995003 11420.0 90.033798 110213.703125 92.0495 368399.8125 94.995003 44174.898438 96.044403 66597.703125 98.005997 17403.0 106.028702 674419.375 106.995003 25585.599609 108.998001 11785.0 109.010696 86233.601562 110.005898 67477.203125 114.967102 116706.796875 122.005898 76233.703125 124.021599 361538.3125 124.039299 20154.099609 134.005905 2660213.5 135.013397 36965.5 136.021301 24970.699219 138.000793 90190.703125 141.977997 340429.59375 150.001099 35398.601562 151.008606 16558.900391 152.016495 2174224.25 153.977997 629888.125 162.011993 216554.703125 169.9729 1543235.75 215.978394 9891665.0 END IONS BEGIN IONS PEPMASS=136.021 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_159.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0421_Benzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=S1C=NC2=CC=CC=C12 INCHI=InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H INCHIAUX=N/A PUBMED=6535 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579620 SCANS=1 65.038803 125672.203125 109.010597 952605.625 136.021393 125488040.0 END IONS BEGIN IONS PEPMASS=411.219 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_105.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Risperidone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1 INCHI="InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" INCHIAUX= PUBMED=4895 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579621 SCANS=1 67.054298 264661.3125 69.033501 1351761.5 82.065102 1491235.375 107.0728 226501.703125 110.059998 3720044.25 148.112 613605.625 150.078796 216886.09375 163.0867 623507.0 163.122894 992431.8125 191.117798 192843184.0 411.219086 88021760.0 END IONS BEGIN IONS PEPMASS=183.078 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_160.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0821_triethylphosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOP(=O)(OCC)OCC INCHI="InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" INCHIAUX=N/A PUBMED=5323 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579622 SCANS=1 80.973396 955969.8125 81.981598 542119.1875 98.9841 483893632.0 116.994698 1605324.25 127.015503 182958080.0 131.010193 878951.375 155.046707 73527152.0 183.078094 16294011.0 END IONS BEGIN IONS PEPMASS=471.173 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_106.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=7-Hydroxymethotrexat M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(CC1=Nc2c(N)nc(N)nc2NC1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O INCHI="InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)" INCHIAUX= PUBMED=4532295 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579623 SCANS=1 106.040001 126139.898438 118.065102 28713.099609 121.050797 129532.703125 122.046204 10910.200195 134.059998 599815.6875 146.059998 14797.299805 148.061707 1839042.875 149.045898 45794.199219 158.059998 14150.700195 163.072601 168617.0 165.052002 13585.200195 174.041 13227.799805 186.055298 14259.0 191.067596 10404274.0 210.077805 11672.400391 254.103607 12694.200195 265.083191 54523.398438 268.13031 16437.300781 279.098999 16306.099609 280.094086 210112.59375 281.102112 71521.101562 282.098389 15074.400391 293.077606 10975.5 296.125702 59391.300781 298.141296 159704.796875 324.120514 5532983.5 471.174591 12853.700195 END IONS BEGIN IONS PEPMASS=311.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_161.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2560_Sulfadimethoxine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 INCHI="InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" INCHIAUX=N/A PUBMED=4829 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579624 SCANS=1 56.049599 184713.203125 57.044899 144128.203125 58.0289 155408.796875 65.038597 2852227.25 67.029099 356033.1875 68.0495 2119146.0 72.044502 214161.203125 78.033798 287425.59375 79.017799 325543.59375 80.0494 629734.125 81.0448 127352.203125 82.028702 294499.09375 89.0709 347707.0 92.0494 23718768.0 93.057297 1146715.75 96.044403 184696.703125 99.055298 502557.90625 108.044296 31600920.0 109.052101 181234.59375 110.059998 2438489.5 120.055496 493091.0 124.0504 331992.09375 125.058296 754551.875 126.066101 573711.125 127.050102 2440448.75 140.045502 337943.5 141.053207 1096396.75 154.061005 4017973.25 155.068802 3270263.25 156.011307 35233220.0 156.076706 48945592.0 157.048004 301989.40625 170.055893 213828.5 172.0737 162554.203125 173.058304 4420550.0 201.076599 156892.09375 218.022995 5724092.0 229.072006 172880.0 230.079895 2121862.75 236.0336 283609.40625 245.103302 10231454.0 247.118896 158718.203125 311.080811 110414192.0 END IONS BEGIN IONS PEPMASS=251.037 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_107.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Bisphenol S M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1 INCHI="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H" INCHIAUX= PUBMED=6374 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579625 SCANS=1 55.018002 111682.5 65.038696 3431704.25 68.9972 195678.203125 69.0336 35146.398438 71.012802 252856.0 79.017899 117491.296875 81.033501 142118.703125 93.033401 990067.625 94.041298 151311.796875 97.028397 46956.601562 109.028397 6151293.0 110.036301 142355.0 111.044098 4983712.0 121.039597 10003794.0 122.036697 70211.101562 141.000198 47578.601562 156.995407 19819508.0 251.037201 21682840.0 END IONS BEGIN IONS PEPMASS=357.127 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_162.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2265_Pioglitazone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=C1 INCHI="InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)" INCHIAUX=N/A PUBMED=11443 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579626 SCANS=1 79.054199 1218887.375 91.054298 401897.1875 93.057198 529476.8125 95.049103 342237.90625 96.044403 385522.59375 104.0494 615010.6875 106.065102 3635706.5 107.072899 573331.8125 108.080803 398782.59375 118.065102 879593.625 119.072899 36842424.0 120.080704 5097342.0 121.0886 3021703.25 124.075699 1547714.25 134.096405 258904096.0 135.104202 37399124.0 167.094101 904712.375 240.138306 1681686.25 241.146103 1776827.75 286.12561 929935.1875 357.126709 256018432.0 END IONS BEGIN IONS PEPMASS=426.169 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_108.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Domperidone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2 INCHI="InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)" INCHIAUX= PUBMED=3039 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579627 SCANS=1 84.080803 437713.09375 98.096497 356842.59375 119.060402 7202980.5 124.112099 274406.0 134.047394 236227.5 147.055206 58768240.0 172.063004 182672.59375 175.086594 91271344.0 207.031998 515000.1875 235.0634 846606.3125 252.089798 1116654.375 256.144714 184081.703125 258.160095 377544.5 292.12149 227619.5 426.169098 65904464.0 END IONS BEGIN IONS PEPMASS=175.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_163.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="0376_2,4-Toluene diisocyanate" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=C(C=C(C=C1)N=C=O)N=C=O INCHI="InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" INCHIAUX=N/A PUBMED=83852 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579628 SCANS=1 53.038799 6116.299805 65.038803 4509.5 77.038696 14877.400391 79.054298 19734.400391 92.049698 29224.0 95.049202 25359.400391 96.044502 14506.900391 104.049599 199462.0 105.044701 14209.400391 105.057404 3186.399902 106.0289 57432.5 107.049202 2949.899902 119.056602 3050.5 119.060501 54003.5 120.044502 129796.0 131.060501 58998.898438 132.044495 284147.59375 133.052307 42242.699219 147.055405 604531.875 148.039307 15288.799805 158.994797 4091.5 160.026901 218067.40625 160.0504 19595.199219 161.010101 32936.601562 173.034897 51872.699219 175.0504 1337614.875 END IONS BEGIN IONS PEPMASS=279.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_109.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Pentoxifylline M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O INCHI="InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3" INCHIAUX= PUBMED=4578 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579629 SCANS=1 67.029198 523857.0 69.0448 1031689.375 79.054298 309182.09375 81.069801 1471723.625 83.060402 3691368.25 96.055702 451848.5 99.080498 70432968.0 108.055603 963609.875 110.071297 15175934.0 112.086899 6660083.5 135.066498 1800438.875 137.082199 3865053.0 138.066193 37392168.0 149.023499 326166.6875 156.076797 7008471.0 163.061295 2659978.0 181.072006 166860240.0 193.072205 1988082.75 221.103806 972978.6875 279.145294 190495152.0 END IONS BEGIN IONS PEPMASS=271.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_164.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="0465_10,11-Dihydro-10,11-dihydroxycarbamazepine" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12 INCHI="InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)" INCHIAUX=N/A PUBMED=5388962 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579630 SCANS=1 165.069794 104629.203125 167.072998 479334.8125 179.072601 82567.101562 180.080795 27526884.0 181.088593 783300.125 182.096497 6583053.0 192.080795 189835.203125 193.088699 66613.203125 208.075699 1080071.125 210.091293 14267887.0 236.070602 1108034.125 253.097198 5960241.5 254.081207 12681379.0 255.087204 83641.796875 271.107788 200555.796875 END IONS BEGIN IONS PEPMASS=395.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_110.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Triamcinolone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO INCHI="InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3" INCHIAUX= PUBMED=5343 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579631 SCANS=1 53.038799 13442.5 55.018101 128861.0 55.054401 15452.200195 57.0336 15900.700195 59.049301 57005.601562 67.054298 115842.703125 69.0336 292052.1875 69.07 55903.101562 71.049202 122498.796875 73.028397 22748.5 77.038597 11295.0 79.054199 164975.09375 81.033401 106185.5 81.069901 206110.203125 83.049103 140997.296875 85.064903 19926.199219 87.043999 409486.3125 91.054199 264632.09375 93.069901 338736.40625 95.049103 249906.0 95.085503 173949.0 97.028503 50833.800781 97.064796 121139.898438 99.0439 140938.203125 103.054298 16242.200195 105.069901 484722.0 107.049202 110709.5 107.085503 143101.296875 109.064796 373424.1875 111.0439 127452.203125 111.080399 18298.5 113.0597 125014.0 115.039001 74368.5 115.054199 30768.699219 117.054497 21605.800781 117.069901 172147.203125 119.049004 28047.400391 119.085503 250108.90625 121.064796 1248257.75 123.044296 92156.898438 123.080399 111331.601562 125.0597 183067.796875 127.038902 20715.099609 127.075302 19955.300781 128.061905 142321.0 129.069901 131349.203125 131.085495 168581.40625 132.0569 19280.699219 133.064804 215948.203125 133.101105 22719.800781 135.080399 405961.90625 137.059692 332052.59375 139.075302 85460.0 141.054703 103213.5 141.069702 96415.296875 142.077698 69730.203125 143.085495 522795.1875 144.0569 18860.599609 145.064697 417144.5 145.1008 87796.203125 146.072601 27957.199219 147.080399 2893321.75 149.059799 93885.296875 151.038895 28731.699219 151.075302 162520.796875 153.054794 28691.199219 153.069901 26531.0 153.091003 72706.0 155.060501 15837.400391 155.070099 153857.203125 155.085403 193831.203125 156.093201 16951.099609 157.064804 68006.5 157.101105 168241.0 158.072601 137394.0 159.080399 842848.125 160.088303 17230.199219 161.059692 95081.5 161.0961 409967.1875 163.075394 177757.5 165.054596 13017.400391 165.070007 70106.898438 165.091202 13338.400391 166.077805 27685.199219 167.070297 55770.398438 167.085495 67555.898438 168.092896 13904.5 169.064804 184597.59375 169.101105 99691.0 170.072403 52906.398438 171.080399 1519972.875 171.116806 98771.601562 172.088303 23382.300781 173.080704 78359.796875 173.0961 501297.90625 175.075394 388272.1875 177.091202 14809.0 178.077698 78879.796875 179.070297 66644.898438 179.085602 151528.796875 180.093307 78979.296875 181.064606 28869.900391 181.100998 130782.101562 182.072601 56305.101562 182.1091 47182.101562 183.080505 236762.40625 183.116806 67611.796875 184.088394 51661.300781 185.0961 747421.875 187.075394 1024616.125 187.111603 185151.09375 189.070694 25393.0 189.090897 92631.0 190.077805 73968.398438 191.085693 123234.796875 192.093201 161032.09375 193.086197 14272.099609 193.101105 169729.203125 194.072693 55657.5 194.109406 12544.599609 195.080505 253653.59375 195.116898 186782.0 196.088196 193639.5 197.080902 67966.601562 197.0961 546194.0 197.132202 98351.898438 198.103897 67134.398438 199.075195 24264.800781 199.111801 356580.1875 201.091003 75202.296875 202.077301 46818.699219 203.085495 60286.5 203.106903 30498.800781 204.093307 60255.5 205.101196 180234.5 206.072906 19961.199219 206.108902 132359.59375 207.080307 17685.099609 207.116806 293387.8125 208.088196 282453.0 209.0961 702235.625 209.132401 84045.296875 210.103897 303247.0 211.111694 631254.1875 212.1194 25086.400391 213.091095 147830.09375 213.127304 577531.8125 215.085693 27362.900391 215.106705 79552.898438 215.143295 20982.199219 216.093796 50432.398438 217.101105 114946.703125 218.072601 24388.099609 218.108994 62341.101562 219.080307 72368.796875 219.117004 142183.5 220.087906 105527.0 221.0961 449730.1875 221.132401 235091.703125 222.103897 282241.3125 223.111694 1320011.0 224.119598 303486.09375 225.127304 2144805.5 226.098404 23491.900391 226.134705 13519.900391 227.085495 25702.599609 227.106506 132815.5 227.143097 83368.0 228.093002 53116.101562 229.100906 51585.5 230.109604 95366.398438 231.080505 78313.5 231.116806 61585.0 232.087997 93979.898438 232.124496 66747.398438 233.095993 236156.203125 233.132202 136922.5 234.103806 201403.0 235.111694 710096.0 236.1194 93933.601562 237.091003 73498.898438 237.127396 901800.625 238.098694 16576.0 239.106705 157774.5 239.143005 363210.8125 241.101593 24216.599609 241.122299 233597.0 241.158295 16633.0 242.108902 89948.5 243.103699 15607.400391 243.116699 125314.203125 243.137802 63814.300781 245.096207 218028.0 245.132401 141377.296875 246.104004 240974.59375 247.112 232604.796875 247.148499 81889.796875 248.119598 240764.5 249.127304 542847.875 250.1353 80008.296875 251.106796 148204.296875 251.143005 465085.3125 252.113998 14765.799805 252.151001 25579.5 253.122192 370275.09375 253.158798 116044.796875 255.117599 25241.0 255.137894 62389.101562 257.132385 98239.0 258.103912 112524.703125 259.111908 190177.5 260.119507 393717.40625 260.132599 21678.599609 261.0914 58491.800781 261.127411 872180.625 262.099091 25065.0 262.135101 237384.296875 263.106812 103563.703125 263.143005 1008129.8125 264.114105 23286.5 265.122406 141205.5 265.158691 435230.6875 267.138214 186790.703125 269.117401 27044.300781 269.153687 76994.296875 270.103302 29013.099609 271.13269 46530.5 273.127289 234264.40625 275.143005 1098896.125 276.114899 118270.5 277.122498 230812.703125 277.15799 26189.699219 278.130188 123286.601562 279.10199 62393.398438 279.138 628353.125 280.145691 132952.703125 281.11731 23444.099609 281.153595 368610.09375 283.133514 45893.699219 283.150085 21763.300781 283.169403 77697.796875 285.127808 101447.703125 285.148285 13994.0 288.114502 82833.101562 290.1297 18992.0 291.137909 767098.8125 293.153595 1021694.8125 295.133087 245606.203125 297.14859 324870.6875 303.138092 680188.0 308.141693 15391.700195 309.148499 614766.125 311.164093 884972.375 313.144287 21113.599609 315.122101 25330.400391 321.14859 1793960.875 327.159088 533063.0 329.156006 24440.900391 329.174408 209202.703125 339.15921 2212794.75 341.155212 78286.398438 345.1698 83082.0 357.169586 3866614.75 359.1651 62610.101562 375.180298 5375312.5 377.176208 18003.599609 395.186615 1489786.5 END IONS BEGIN IONS PEPMASS=377.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_165.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2357_Enalapril M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O INCHI="InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1" INCHIAUX=N/A PUBMED=4594 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579632 SCANS=1 56.049702 2814099.75 58.0653 92991.796875 70.065201 1287587.0 73.064796 2277800.0 82.065102 94901.898438 84.044403 183498.203125 91.054199 9732287.0 98.059998 267222.3125 102.055 6402665.0 105.069901 451627.40625 115.0541 304047.5 116.070602 2084738.25 117.069901 29963480.0 119.085403 85551.601562 130.086304 22115902.0 134.096405 11301081.0 142.086304 189993.203125 143.085495 362746.6875 144.080704 387611.59375 160.112106 21950892.0 162.127594 576150.8125 188.107101 177905.59375 206.117493 1418337.875 206.153793 239863.296875 232.133408 769222.875 234.148895 57884304.0 257.165192 89180.703125 280.1539 175498.5 303.17041 15374014.0 377.207214 82664200.0 END IONS BEGIN IONS PEPMASS=413.12 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_111.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ziprasidone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2 INCHI="InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)" INCHIAUX= PUBMED=54841 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579633 SCANS=1 103.0541 236738.0 109.010498 101514.703125 130.065094 1262934.25 131.072998 1574049.625 136.0215 580372.1875 139.030899 309869.5 150.037399 278409.6875 151.031296 313326.90625 158.060104 1365240.375 159.067902 12369083.0 166.041794 9942154.0 177.048096 10394158.0 194.036804 65251332.0 201.102097 126967.5 203.063904 451811.40625 205.079498 700959.125 217.067093 163217.5 220.090393 2086562.75 232.090302 418099.09375 237.078903 772085.1875 411.104004 278927.40625 413.119904 55263604.0 END IONS BEGIN IONS PEPMASS=346.122 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_166.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2263_Omeprazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C INCHI="InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" INCHIAUX=N/A PUBMED=697993 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579634 SCANS=1 108.081001 122962.703125 120.080902 304078.90625 121.088799 704665.8125 122.096397 231784.296875 136.075806 7110834.5 149.071106 2611359.75 150.091599 1686770.5 151.099396 5190662.0 152.016693 131148.59375 165.024597 249240.296875 166.086395 288451.8125 168.102203 2659921.5 179.027496 1019968.8125 180.048004 4445800.5 181.055695 789026.125 198.058594 14682249.0 208.096603 55873.800781 236.134903 50708.0 328.11261 68675.203125 346.122803 536316.875 END IONS BEGIN IONS PEPMASS=285.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_112.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Promethazin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C INCHI="InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3" INCHIAUX= PUBMED=4758 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579635 SCANS=1 56.049599 1513295.0 58.0653 968774.375 70.065102 418964.5 71.072998 10065790.0 84.080803 1637501.0 86.096397 174112880.0 105.069801 686185.1875 136.021606 234079.296875 162.037201 1602816.375 198.037201 39777344.0 206.096405 250654.40625 207.104202 721512.375 225.060699 1132441.875 240.084106 12843676.0 285.141998 47580212.0 END IONS BEGIN IONS PEPMASS=161.987 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_113.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="3,4-Dichloroaniline" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC(=C(C=C1N)Cl)Cl INCHI="InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2" INCHIAUX= PUBMED=13860720 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579636 SCANS=1 126.010498 15577.099609 127.018303 3798914.25 144.960602 17477.699219 160.979202 12762.900391 161.987106 8632358.0 172.966797 76211.398438 END IONS BEGIN IONS PEPMASS=167.994 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_167.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0072_2-Mercaptobenzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=SC1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" INCHIAUX=N/A PUBMED=7015 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579637 SCANS=1 65.038597 200578.5 92.0495 1690976.125 104.0495 167253.5 109.010597 1294547.25 110.018501 468535.1875 124.0215 2297885.0 135.013702 3011605.75 136.0215 2062629.125 140.982407 209110.90625 167.993607 102327456.0 END IONS BEGIN IONS PEPMASS=170.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_168.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Aminobiphenyl M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2" INCHIAUX=N/A PUBMED=41781 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579638 SCANS=1 65.038597 266264.40625 92.0494 1589439.375 93.057198 1397696.5 103.054199 231978.296875 110.059998 845954.625 115.0541 264421.09375 128.061996 2117535.75 129.069901 580633.0 143.085495 4070595.25 152.061996 4076881.25 153.069794 16045874.0 154.064896 342999.6875 154.077698 260425.0 155.072906 1654458.375 168.080902 577549.125 169.065399 262983.40625 169.088501 3153371.0 170.096298 214456896.0 181.075806 374698.90625 END IONS BEGIN IONS PEPMASS=297.056 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_114.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Imazalil M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 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= PUBMED=34116 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579639 SCANS=1 53.002399 1298478.5 67.041702 454146.0 69.0448 39499284.0 81.0448 9072493.0 82.052597 883909.6875 82.065201 1911444.625 109.076103 13798162.0 129.070007 517140.59375 137.015305 502741.3125 138.022705 264106.0 141.069901 1768458.0 149.015396 574906.1875 150.023193 1019918.625 158.976395 61003316.0 163.031006 393218.90625 164.038498 1647879.625 172.992004 13328183.0 175.030807 897474.1875 176.038803 15583439.0 182.976303 710233.3125 184.992096 2960823.5 186.971298 1293102.0 199.007599 1932692.0 200.986893 19663006.0 203.037094 705967.875 211.007507 2008843.375 229.018295 755344.0 255.008698 17504950.0 297.055786 247782784.0 END IONS BEGIN IONS PEPMASS=474.173 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_115.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Raloxifene M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 INCHI="InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2" INCHIAUX= PUBMED=4859 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579640 SCANS=1 55.054401 2323965.75 56.049702 5034254.5 58.0653 3781474.5 67.054298 571771.1875 69.069901 9864321.0 70.065201 2597144.5 82.065102 489665.59375 83.072899 235994.0 83.085503 391927.6875 84.080803 42880396.0 85.0886 16116133.0 86.096397 1453194.5 97.0886 425535.59375 98.096397 925633.875 103.017899 634829.5 110.096397 1661376.125 112.112099 85918888.0 121.028503 151270.5 147.044006 3575008.5 197.059692 1669368.625 213.036896 918072.5 241.031494 346276.1875 269.026703 9361827.0 305.062195 128477.796875 317.062195 140292.40625 333.058014 124326.898438 345.058289 529146.6875 361.053314 496175.6875 362.060791 717725.625 389.085297 126820.203125 474.173615 124069936.0 END IONS BEGIN IONS PEPMASS=349.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_169.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Torasemide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1 INCHI="InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)" INCHIAUX=N/A PUBMED=30479 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579641 SCANS=1 67.041702 319859.6875 81.0448 229399.5 94.065102 224588.0 98.005997 380593.3125 122.060097 2349924.0 125.0168 12009925.0 126.0009 720943.625 126.024498 450991.6875 128.016403 266473.09375 129.069794 336528.90625 137.0168 1189038.5 153.011703 728769.8125 156.080795 647835.625 168.068207 13318481.0 169.076096 435114.59375 176.040405 221886.796875 181.076004 828494.125 182.084 4053124.75 183.091797 41566860.0 184.063202 230207.40625 185.071106 962363.8125 186.078903 315746.8125 191.063797 3605623.0 198.078903 4691633.0 199.0867 4902268.5 201.048203 3771353.75 202.056 254957.796875 204.035004 251573.703125 205.043106 228112.09375 214.0737 607764.875 219.058807 8905044.0 229.043106 1793226.375 230.050995 7987967.5 232.029907 218029.5 247.053696 7111539.5 264.080292 206847344.0 290.059509 41099956.0 349.133087 28671066.0 END IONS BEGIN IONS PEPMASS=213.986 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_116.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4'-Bromacetanilide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)NC1=CC=C(Br)C=C1 INCHI="InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" INCHIAUX= PUBMED=7399 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579642 SCANS=1 66.046501 88798.0 92.0494 139542.90625 93.057297 47525712.0 94.041298 69033.296875 135.067795 2946596.75 171.975601 19039490.0 172.960007 116631.101562 195.975601 170092.0 213.986099 42293628.0 END IONS BEGIN IONS PEPMASS=215.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_170.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0090_Metribuzin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI="InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3" INCHIAUX=N/A PUBMED=3039 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579643 SCANS=1 57.07 6061107.5 58.0401 8362405.5 59.990398 1680250.5 60.998199 385394.40625 62.006001 2703025.25 69.0084 1193434.875 69.069901 1234581.0 74.005898 5323191.5 76.021599 1846179.375 79.054199 431982.0 82.065102 2175332.25 83.023903 782008.125 84.080704 9932880.0 86.989799 577753.375 87.001099 2582661.0 88.009003 604351.625 89.0168 6781177.0 89.042 1050025.375 97.064697 3024131.5 99.091599 948289.3125 104.027603 2037040.625 110.059998 729466.8125 112.075699 490369.3125 114.996002 6081529.0 130.068695 977531.125 131.027405 3146171.5 131.038498 7238869.5 139.086395 628710.875 140.105499 532406.125 143.063599 435511.90625 145.054092 2553698.75 155.050995 386665.09375 155.063705 441196.90625 156.059006 567459.1875 157.042892 805493.1875 167.092499 800382.625 171.058594 5607594.5 172.066406 471625.90625 172.077393 1061250.625 183.046097 551193.6875 184.053802 1007145.8125 186.082108 6870961.5 187.101105 62636860.0 200.072601 541655.8125 215.0961 329261056.0 END IONS BEGIN IONS PEPMASS=298.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_117.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Duloxetine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 INCHI="InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" INCHIAUX= PUBMED=54822 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579644 SCANS=1 97.010696 208272.203125 123.026299 640954.5 124.034103 275407.1875 129.069794 198772.59375 154.068695 580497.125 155.0858 349246.09375 157.064896 662022.8125 165.069595 77542.203125 183.080505 921504.875 239.052399 96508.601562 267.083588 409957.40625 298.12619 5150466.0 END IONS BEGIN IONS PEPMASS=220.953 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_171.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0005_Dichlorvos M+H PI=CASMI DATACOLLECTOR=CASMI2016 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=N/A PUBMED=4031 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579645 SCANS=1 76.978798 187363.90625 78.994301 1950574.75 94.944901 63536.0 94.989403 39450.601562 96.960403 327651.90625 97.004898 81219.703125 98.9841 30337.800781 108.960701 55669.101562 109.0047 109486.5 112.999702 283629.40625 127.015404 28278266.0 128.021805 96207.101562 130.965897 32984.300781 144.981506 1921989.375 188.926895 32220.599609 220.953094 12438564.0 END IONS BEGIN IONS PEPMASS=430.259 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_172.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2261_Mebeverine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1 INCHI="InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3" INCHIAUX=N/A PUBMED=14110 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579646 SCANS=1 65.038696 292823.40625 77.038696 251208.0 78.046501 745369.8125 91.054199 9718254.0 93.069801 4784482.0 94.041199 577270.625 95.049103 315385.3125 100.112099 8238961.5 106.0411 506526.1875 107.049103 818360.125 108.057098 1008132.3125 109.064697 4481720.0 115.0541 644635.875 117.069901 1723243.25 119.060402 760429.375 121.064796 248058304.0 134.072693 1562762.75 149.0961 218710992.0 165.054596 6913674.0 248.200699 333305.09375 430.259003 190326944.0 END IONS BEGIN IONS PEPMASS=382.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_118.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Azelastine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O INCHI="InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3" INCHIAUX= PUBMED=2180 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579647 SCANS=1 55.054401 515193.3125 58.0653 39573348.0 69.07 1148930.875 70.065201 2769030.0 79.054298 3803807.0 81.069901 11610097.0 82.065102 466496.09375 84.080803 9662398.0 110.096397 996106.875 112.112099 295460352.0 125.015198 1041209.1875 159.055298 2065560.5 271.063202 6192715.0 309.078705 806144.625 351.126099 3332576.5 382.168091 274929120.0 END IONS BEGIN IONS PEPMASS=200.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_173.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=N-Ethyl-o-toluenesulfonamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNS(=O)(=O)C1=C(C)C=CC=C1 INCHI="InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3" INCHIAUX=N/A PUBMED=43815 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579648 SCANS=1 53.038799 132993.796875 55.018002 983948.6875 55.054401 137240.90625 65.038696 9235211.0 67.054298 4494833.5 77.038696 603094.5 91.054298 82058816.0 94.041298 167466.796875 95.049202 1712699.125 105.0448 165513.5 108.056999 2011840.0 109.064796 60789192.0 119.060402 78684312.0 120.057503 721943.5 123.080498 266880.8125 155.016205 121191912.0 173.026505 136347.203125 187.042496 151262.0 200.074097 9541785.0 END IONS BEGIN IONS PEPMASS=223.971 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_119.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=6-Bromo-2(1H)-quinolinone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=BrC1=CC2=C(NC(=O)C=C2)C=C1 INCHI="InChI=1S/C9H6BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)" INCHIAUX= PUBMED=10691564 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579649 SCANS=1 127.041801 200218.703125 145.052399 83813.296875 205.960205 1504175.0 223.970795 14417138.0 END IONS BEGIN IONS PEPMASS=330.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_174.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0037_Paroxetine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 INCHI="InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" INCHIAUX=N/A PUBMED=2520 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579650 SCANS=1 56.049702 3688312.25 57.057499 1116750.125 58.0653 627647.5 65.038696 345434.0 68.049599 2929305.5 70.065201 66370896.0 71.072998 1081453.5 82.065102 2528930.5 83.072899 809412.5 84.080803 1711537.5 86.059998 1317070.0 93.033401 887751.6875 96.080704 925232.375 97.0886 3262579.0 103.054199 425553.6875 109.028397 913212.1875 109.0448 7033228.0 111.044098 571439.875 123.044098 5344768.0 123.060501 10215194.0 135.0439 461035.1875 135.060394 5620523.0 136.068207 1791674.125 137.076004 1852716.875 138.071396 1308421.875 139.038895 1218478.0 147.060394 1909913.125 148.068207 1108523.375 149.076096 1063411.25 150.071396 1980890.625 151.039001 12758068.0 161.059601 517770.1875 161.076096 3650427.0 163.091705 7654338.5 164.087006 1974734.625 175.091995 974246.8125 176.099594 2058807.0 178.102707 7164174.0 190.102798 934383.875 192.118301 54614168.0 193.126205 2887296.5 208.113495 908573.125 313.123199 1485431.375 330.150085 296110688.0 END IONS BEGIN IONS PEPMASS=282.279 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_120.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Dodemorph M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI="InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3" INCHIAUX= PUBMED=55760 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579651 SCANS=1 55.054401 17712766.0 56.049702 3568388.5 57.070099 3635671.25 58.0653 3119683.5 67.054298 1388243.625 69.069901 39644836.0 70.065201 3747786.0 71.085602 2255048.25 79.054298 940137.8125 81.069901 5074078.5 83.085503 23805170.0 85.101196 2020189.75 97.101196 25484680.0 98.096397 142671280.0 109.101196 1187030.625 111.116798 7406049.0 116.107002 270565504.0 282.279205 512995808.0 END IONS BEGIN IONS PEPMASS=455.29 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_175.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0040_Verapamil M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC INCHI="InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" INCHIAUX=N/A PUBMED=4679 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579652 SCANS=1 58.0653 9143284.0 77.038597 341390.8125 79.054298 5278217.5 84.080803 1378273.0 86.096497 902388.1875 91.054199 1538004.75 93.069901 215687.59375 94.065102 646194.1875 95.049202 591065.375 95.085503 209045.09375 96.080803 1985490.375 103.054199 4664744.0 104.061996 885885.875 105.069901 17513616.0 107.049202 1727965.75 107.085602 617059.375 108.0569 265346.6875 108.080704 488976.8125 109.064903 288826.8125 110.096397 642449.875 115.054199 291716.1875 117.07 497082.09375 118.041397 2645004.75 119.049004 1323657.0 120.0569 2492994.5 121.064796 3239256.25 122.072601 1298614.75 122.096397 2825795.5 123.080498 556436.875 124.052101 232450.5 131.048996 1017710.8125 132.057098 526905.375 133.064804 13731011.0 134.072601 8789941.0 135.044098 6062074.5 135.080505 5938570.0 136.051895 657402.875 137.059601 1414653.875 137.096298 455916.8125 138.067703 881370.125 139.075195 1107822.125 146.072601 468146.8125 149.059601 1322859.75 150.067596 62086936.0 151.075394 6995719.0 152.083206 783403.1875 163.075394 241001.296875 164.083099 488031.8125 165.091095 198231856.0 175.0755 215110.703125 176.070801 587130.625 177.091095 5413099.5 187.098999 723425.125 190.086105 671312.125 191.1064 903252.8125 194.117493 295294.40625 202.086395 803006.5 203.094193 608246.375 204.102005 230117.5 212.119598 495607.1875 214.123306 206059.0 217.109894 1149160.5 218.117599 2487156.0 233.154099 505677.8125 243.137802 1219576.0 245.141098 801798.0 260.164612 9708070.0 261.159912 2501508.25 303.206787 32869366.0 455.290588 161114080.0 END IONS BEGIN IONS PEPMASS=224.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_121.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Bendiocarb M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNC(=O)Oc1cccc2OC(C)(C)Oc12 INCHI="InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)" INCHIAUX= PUBMED=2224 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579653 SCANS=1 53.038799 281625.40625 59.049301 20768892.0 81.033501 18563040.0 109.028397 149251824.0 110.034599 184762.90625 121.064697 416731.40625 127.039001 3837627.75 141.054306 406298.3125 149.059799 360295.59375 167.070297 87172728.0 224.091705 523653.0 END IONS BEGIN IONS PEPMASS=384.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_176.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2361_pantoprazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC INCHI="InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" INCHIAUX=N/A PUBMED=13263 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579654 SCANS=1 92.0495 65199.898438 93.057404 63370.101562 107.073097 549817.3125 108.044701 46754.800781 110.060204 145890.40625 122.060303 305261.3125 136.039505 211049.796875 138.054993 8472191.0 139.009094 47440.699219 152.070801 325535.90625 153.078506 1895672.5 153.996002 66007.398438 154.050003 226963.0 167.003693 178257.90625 168.065796 259741.703125 170.081207 198732.203125 181.019302 41264.199219 182.0271 82213.0 185.052704 71918.898438 200.037796 7347243.0 215.008194 46467.0 224.109894 39700.398438 384.082794 713245.375 END IONS BEGIN IONS PEPMASS=331.015 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_122.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Furosemide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl INCHI="InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)" INCHIAUX= PUBMED=3322 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579655 SCANS=1 53.038799 50807.0 81.033501 1285076.0 96.044502 9490.599609 98.9842 24247.099609 115.947998 4454.399902 134.096802 4272.799805 185.9953 6709.600098 203.013306 5075.799805 205.010101 33541.101562 222.012802 7048.200195 231.997498 4857.299805 233.005005 3817.199951 237.000305 8124.899902 244.978394 4716.299805 256.994598 4610.700195 262.988892 24387.0 284.991394 7962.200195 END IONS BEGIN IONS PEPMASS=228.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_177.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0349_Ametryn M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNc1nc(NC(C)C)nc(SC)n1 INCHI="InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" INCHIAUX=N/A PUBMED=108201 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579656 SCANS=1 68.024399 23490722.0 71.060402 32945958.0 74.005898 7366097.0 85.050903 4483448.0 85.075996 2516492.25 91.032402 59208456.0 96.055603 76431384.0 102.037201 3907876.0 110.046097 2056057.375 110.071198 1338271.25 113.0821 9079848.0 116.027702 33315062.0 138.077393 28827114.0 138.102493 13274423.0 144.059006 21316808.0 158.0495 26906428.0 158.074799 1616193.875 180.124405 2135012.25 186.080795 428987744.0 200.096695 1061178.375 228.127808 776614144.0 END IONS BEGIN IONS PEPMASS=284.961 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_123.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Tris(2-chloroethyl)phosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClCCOP(=O)(OCCCl)OCCCl INCHI="InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" INCHIAUX= PUBMED=7994 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579657 SCANS=1 59.049301 96679.703125 62.999699 73760288.0 80.973701 232579.0 98.9842 61173524.0 116.950302 218248.203125 116.994698 180813.0 124.999802 29336842.0 131.010498 80906.5 160.976395 33249798.0 186.992096 7076618.5 222.968796 37513632.0 248.984406 394194.1875 284.961212 57804840.0 END IONS BEGIN IONS PEPMASS=202.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_178.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0179_Desethylterbutylazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(C)Nc1nc(N)nc(Cl)n1 INCHI="InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)" INCHIAUX=N/A PUBMED=2160 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579658 SCANS=1 61.979198 662801.6875 68.024399 6208741.5 71.060402 11698598.0 79.005798 2038815.75 90.010498 1262522.25 96.055603 20134970.0 104.000999 19824196.0 107.037102 288313.1875 124.086899 44396308.0 132.032303 46170128.0 138.077393 1232880.5 146.022705 965421.5 166.108704 5972685.0 174.054092 11512290.0 202.085297 258808848.0 END IONS BEGIN IONS PEPMASS=294.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_124.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Anastrozole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N INCHI="InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3" INCHIAUX= PUBMED=2102 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579659 SCANS=1 115.054298 601274.625 129.069794 1310302.875 130.077698 4809535.0 131.085495 2306594.75 142.065094 3225145.0 156.080994 829387.8125 156.093399 598066.1875 157.088699 6652646.5 158.096405 1020814.625 168.080704 919586.8125 170.096207 855826.8125 171.116806 1058017.625 183.104095 978225.8125 195.091599 1477205.125 198.127701 5704125.5 209.107101 2893781.25 210.115097 16163560.0 225.138596 464125088.0 261.159485 488138.8125 267.15979 1046704.0 294.171387 215725808.0 END IONS BEGIN IONS PEPMASS=278.19 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_179.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0534_Amitriptyline M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 INCHI="InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3" INCHIAUX=N/A PUBMED=7224 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579660 SCANS=1 58.0653 14022798.0 65.038696 946708.125 70.065201 2252838.75 79.054298 1859411.625 84.080803 38520632.0 85.0886 2641594.0 91.054199 142794496.0 103.054199 3279537.25 105.069901 123867616.0 115.054199 5264659.0 117.069901 113082968.0 129.069901 16323804.0 141.069794 5957393.0 153.069901 1880796.0 154.077805 853254.3125 155.085495 35839200.0 165.069901 947036.625 178.077698 15124734.0 179.085495 16970586.0 190.077698 1621542.75 191.085495 64567460.0 192.093307 5209769.0 193.101196 8217600.0 203.085495 10316340.0 204.093399 13001776.0 205.101196 31649304.0 207.117004 3735901.75 216.093704 1325483.0 217.101105 2400927.75 218.108994 34982480.0 231.117096 3840089.5 233.132507 130761896.0 278.190399 459286336.0 END IONS BEGIN IONS PEPMASS=147.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_125.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Benzylidenacetone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)C=CC1=CC=CC=C1 INCHI="InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3" INCHIAUX= PUBMED=15120 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579661 SCANS=1 69.033501 104108.0 79.054199 31333.199219 91.054199 400334.40625 103.054199 167911.40625 105.033401 27963.199219 105.069801 92191.703125 107.049004 66733.398438 115.0541 18475.199219 117.069901 104869.203125 119.049004 30905.800781 119.085503 359699.8125 127.054298 53439.800781 128.061996 1233843.625 129.069794 14157658.0 132.057098 42560.699219 145.064697 139028.5 147.080307 15707467.0 155.060303 146826.59375 END IONS BEGIN IONS PEPMASS=132.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_180.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Methylindol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC2=CC=CC=C2N1 INCHI="InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3" INCHIAUX=N/A PUBMED=37907 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579662 SCANS=1 91.054199 80977.101562 105.069801 417545.0 115.054001 128741.296875 117.057198 4246033.0 130.065201 66045.296875 131.072906 64198.199219 132.080704 48005992.0 END IONS BEGIN IONS PEPMASS=221.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_126.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-(4-Morpholinyl)benzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1CN(CCO1)C1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2" INCHIAUX= PUBMED=70292 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579663 SCANS=1 109.010597 4748064.0 117.057404 2435960.0 124.021599 1820571.5 136.0215 19776370.0 144.068405 710953.8125 150.037292 26574392.0 175.0327 1585076.5 176.040298 896959.0 177.048096 80151576.0 190.056 799831.8125 203.063797 1417234.875 219.058701 851248.125 221.074402 615200960.0 END IONS BEGIN IONS PEPMASS=293.105 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_181.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Climbazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(C)C(=O)C(N1C=CN=C1)Oc1ccc(Cl)cc1 INCHI="InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3" INCHIAUX=N/A PUBMED=39965 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579664 SCANS=1 53.002399 366154.5 55.054401 570534.125 57.070099 21024922.0 67.054298 1452003.5 69.07 94414048.0 70.077797 5042881.0 81.0448 695115.3125 82.052597 6018457.5 85.064796 373017.1875 87.080399 140001.796875 95.049103 133926.0 95.060303 379500.6875 98.999702 1344135.25 103.030899 1148140.375 109.039703 6093673.0 110.999802 147589.0 113.015297 2189485.25 115.075401 12924269.0 124.063103 421567.0 125.015099 136876.796875 126.994598 8666915.0 129.010193 14056099.0 137.1073 3988652.75 139.005707 858197.3125 141.010193 20212354.0 155.025803 7921199.5 159.020599 354806.0 161.0961 957871.3125 162.104095 135645.90625 165.102295 622586.375 166.110199 4353716.5 190.098602 474394.1875 197.072906 55077928.0 225.067703 2382922.0 293.105286 129054648.0 END IONS BEGIN IONS PEPMASS=203.053 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_127.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Diphenylsulfoxide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=S(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX= PUBMED=13090 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579665 SCANS=1 53.038799 746105.125 65.038803 373410.0 77.038803 2518468.25 78.046402 3166422.25 81.033501 979875.6875 94.041298 4324748.0 95.049103 1767318.875 97.010597 17066318.0 105.044701 518573.6875 109.010597 21064208.0 110.018402 2020601.5 111.026299 629462.125 125.005501 92577016.0 126.013298 5131410.0 141.069794 343445.1875 142.077499 649639.6875 147.026199 1525316.125 153.069702 841092.375 154.077499 1956404.5 155.085495 2890324.75 170.072495 487272.1875 171.026398 1155181.5 175.057297 346133.3125 184.033905 686969.6875 185.041901 28399058.0 186.049698 156862144.0 203.052399 334237408.0 END IONS BEGIN IONS PEPMASS=253.166 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_182.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Hexazinone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI="InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3" INCHIAUX=N/A PUBMED=225737 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579666 SCANS=1 55.054401 147885.703125 58.065201 83842.296875 71.060402 13410524.0 72.044403 424682.09375 83.024002 639613.625 83.085503 608283.0 85.075996 8692972.0 101.0345 1063228.375 114.066101 955381.0 128.081802 276555.8125 171.087494 74197560.0 253.165802 21315524.0 END IONS BEGIN IONS PEPMASS=219.047 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_128.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Diphenylsulfone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" INCHIAUX= PUBMED=29117 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579667 SCANS=1 50.015301 93316.398438 51.023201 268236.1875 53.038799 2955890.0 55.018002 152014.703125 68.997101 17200.300781 77.038597 2494982.25 78.046402 170487.203125 79.054298 16868.5 81.033501 410211.6875 81.069901 75759.101562 94.041298 511404.59375 95.049103 8221462.5 97.010597 144628.09375 105.044701 2585016.25 106.041801 18859.099609 107.049301 17166.599609 109.064796 131732.796875 125.005501 199981.796875 126.013199 50659.800781 141.000397 11352281.0 149.023804 19101.400391 159.011505 18595.199219 173.026596 47372.800781 219.047501 13436587.0 END IONS BEGIN IONS PEPMASS=196.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_183.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Acridinon M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=c1cccc2[nH]c3ccccc3cc12 INCHI="InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,14H" INCHIAUX=N/A PUBMED=5324346 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579668 SCANS=1 167.0728 3315483.25 195.0681 1686923.625 196.075806 714868416.0 END IONS BEGIN IONS PEPMASS=233.111 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_129.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=N-Cyclohexyl-2-benzothiazol-amine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1CCC(CC1)NC1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)" INCHIAUX= PUBMED=514454 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579669 SCANS=1 55.054401 15312236.0 83.085503 22165590.0 92.049599 1213666.5 109.010696 1724588.625 124.021599 2978826.75 151.032501 347609024.0 233.110703 488287584.0 END IONS BEGIN IONS PEPMASS=319.163 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_184.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2256_Fluvoxamine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F INCHI="InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+" INCHIAUX=N/A PUBMED=11937 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579670 SCANS=1 53.002399 641755.375 53.038799 1559603.75 55.054401 6106553.5 56.025799 1539743.75 57.070099 3167426.75 60.044498 804330.125 62.0602 6908822.5 71.049202 227681200.0 87.080399 23275036.0 114.091301 312861.09375 130.065094 1446010.5 131.072998 3268490.25 159.041595 687112.3125 165.051193 254526.0 171.041306 278464.3125 172.036804 3067561.75 174.052902 291890.0 180.061905 2915341.75 183.042007 642061.125 185.057297 834817.625 191.066101 243809.703125 198.052597 1502341.75 199.060394 260637.703125 199.072906 612328.5 200.068207 22144766.0 209.057098 620809.875 211.059998 617588.1875 212.068298 560689.625 214.083893 309403.59375 224.068298 848013.375 226.083801 12909246.0 227.0914 623097.5 228.099396 11472534.0 240.098999 359298.6875 242.079407 232170.703125 242.091202 961491.1875 244.094406 5230878.0 258.110199 29380400.0 259.118011 15128197.0 260.125793 15149279.0 270.109985 791060.6875 272.126007 264553.8125 276.121002 674308.0 302.136597 2084446.625 319.162903 90218656.0 END IONS BEGIN IONS PEPMASS=311.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_130.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Bifonazol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI="InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H" INCHIAUX= PUBMED=2287 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579671 SCANS=1 91.054199 15924800.0 115.054298 8467265.0 141.069794 1662505.625 165.069901 17350806.0 166.077698 343169.59375 178.077606 436473.59375 202.077393 1288176.625 215.085602 5367623.0 227.085693 1032362.125 228.093399 15059243.0 241.101105 5444254.5 242.1091 1936333.75 243.116898 161667568.0 END IONS BEGIN IONS PEPMASS=194.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_185.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Aminoanthracen M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC1=CC2=CC3=CC=CC=C3C=C2C=C1 INCHI="InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2" INCHIAUX=N/A PUBMED=91694 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579672 SCANS=1 128.061996 537709.1875 152.061798 478966.3125 153.069794 5476341.5 165.069794 502678.09375 167.085495 5107544.5 176.061996 850850.3125 177.069794 12522166.0 178.077698 5571720.5 181.064697 4349880.5 193.088699 17775816.0 194.096298 199939648.0 END IONS BEGIN IONS PEPMASS=204.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_131.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="5-Methyl-1-(propan-2-yl)-1H-indole-2,3dione" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)N1C(=O)C(=O)C2=CC(C)=CC=C12 INCHI="InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3" INCHIAUX= PUBMED=1606080 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579673 SCANS=1 79.054199 669136.6875 89.038696 338120.90625 91.054199 977856.8125 106.065102 5157057.0 116.0494 1290736.875 134.059998 2894757.25 144.044403 5483532.5 144.055206 594788.8125 162.054901 319005440.0 180.065506 346962.40625 194.081207 629265.8125 204.101898 80996128.0 END IONS BEGIN IONS PEPMASS=274.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_186.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2532_Fenpropidin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C 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=N/A PUBMED=4634 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579674 SCANS=1 57.070099 26450568.0 69.07 3142695.0 84.080704 2455724.25 85.088997 1284673.0 86.096397 98193256.0 91.054199 3653025.5 105.069901 8534684.0 119.085503 9638964.0 132.093201 5208664.0 147.116806 135855792.0 161.132507 4492525.0 189.163696 4748242.5 218.190201 2871023.25 259.229492 1062042.875 274.252899 1025798464.0 END IONS BEGIN IONS PEPMASS=345.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_132.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Clotrimazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 INCHI="InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H" INCHIAUX= PUBMED=2710 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579675 SCANS=1 77.002403 7317.299805 165.070007 257992.09375 199.030899 36301.300781 231.091797 76213.601562 232.099197 61503.699219 233.107407 32354.199219 241.101395 43626.601562 242.109406 56024.199219 277.078186 438524.40625 345.115387 130847.296875 END IONS BEGIN IONS PEPMASS=358.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_187.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2580_Oxybutynin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 INCHI="InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3" INCHIAUX=N/A PUBMED=3386 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579676 SCANS=1 53.038799 1568742.25 54.034 19224644.0 55.054401 4676170.5 56.049702 3433451.25 58.0653 16922704.0 65.038696 289339.5 67.041702 320213.8125 67.054298 3160342.75 68.049599 13598783.0 69.0336 11470918.0 69.07 2216998.75 70.065201 3942275.25 71.049202 301432.1875 72.080803 50765156.0 73.088699 1561048.625 74.096497 629217.6875 77.038597 808345.625 79.054298 12952892.0 80.0495 3341243.5 81.057404 3359800.0 81.069901 4744009.5 82.065201 17519462.0 83.072899 304914.09375 83.085602 3712570.0 84.080803 3454121.25 86.096397 2804421.25 91.054199 8218152.0 93.069901 620101.5 94.065102 12669389.0 95.049103 1533757.875 95.072998 4442941.5 95.085503 795381.3125 96.080803 15886643.0 97.028397 27388308.0 98.096497 317949.5 99.080399 293887.8125 105.033501 35204748.0 107.049202 14704933.0 107.085602 1259061.875 108.080803 4527219.5 109.064796 371052.6875 109.0886 5477932.5 113.023201 904948.125 115.054398 328375.40625 117.069901 1293132.0 122.0923 306218.6875 122.096497 5670264.5 124.112099 37081540.0 125.120003 1561926.0 128.061996 836079.1875 129.069901 8292999.5 141.069702 1070887.75 142.122696 56718780.0 143.085495 1774188.25 157.064697 1201677.25 166.077805 282706.5 171.116806 7972636.5 173.059799 1289492.125 181.100998 694947.8125 183.104202 380246.09375 185.059601 1141006.875 187.075195 1151723.0 189.127396 10278450.0 199.111893 3982772.75 203.070404 800119.875 229.109894 639401.0 258.148987 2335026.0 267.138092 1062373.375 340.227509 9639762.0 358.237793 278607392.0 END IONS BEGIN IONS PEPMASS=477.23 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_133.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ioperamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 INCHI="InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3" INCHIAUX= PUBMED=3818 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579677 SCANS=1 72.044403 14412928.0 91.054398 419471.1875 115.054199 3240068.75 167.085602 1223754.5 178.077499 967691.0 193.101196 1602135.0 210.127701 70368952.0 223.098999 788385.625 224.083694 556838.875 238.122604 8371889.5 266.1539 256098272.0 477.230591 142686784.0 END IONS BEGIN IONS PEPMASS=310.141 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_188.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0360_Fluoxetine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 INCHI="InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3" INCHIAUX=N/A PUBMED=6506 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579678 SCANS=1 148.112305 1101571.75 310.141693 2297271.0 END IONS BEGIN IONS PEPMASS=214.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_134.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=N-Butylbenzenesulfonamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI="InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3" INCHIAUX= PUBMED=18156 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579679 SCANS=1 50.015301 370799.09375 51.023201 516392.6875 53.038799 7668317.0 55.018101 272054.40625 57.070099 4781676.0 72.080902 2344503.0 77.038597 18292406.0 79.054298 280566.5 79.980202 239159.0 81.033501 1254267.625 81.069901 335887.40625 94.041397 2596836.0 95.049202 34894380.0 105.0448 11853565.0 109.064796 456667.8125 141.000504 67324984.0 149.023499 68129.898438 158.0271 46743468.0 159.011002 71264.0 173.026901 287520.59375 214.089706 7323520.5 END IONS BEGIN IONS PEPMASS=277.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_189.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0055_Triethylcitrate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC INCHI="InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3" INCHIAUX=N/A PUBMED=5281708 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579680 SCANS=1 68.9972 2674777.0 87.007599 896393.625 101.023399 466186.8125 105.018204 4557394.0 111.007698 2206162.75 115.039001 5845899.5 119.033897 766775.625 129.018204 8314084.5 133.0495 12493409.0 139.002594 4649735.5 143.033905 85830.796875 147.064896 199236.59375 157.049606 77183992.0 167.033905 292551.90625 185.044601 989736.1875 189.075699 476963.8125 203.0914 9309384.0 213.075699 906492.625 277.127991 92432.203125 END IONS BEGIN IONS PEPMASS=391.23 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_135.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Hexa(methoxymethyl)melamine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC INCHI="InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3" INCHIAUX= PUBMED=56259 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579681 SCANS=1 69.0448 2583346.0 82.0401 364892.40625 84.055603 124931.601562 94.040001 121873.796875 96.055702 2234251.0 121.050903 128345.398438 123.066498 620464.625 148.061707 401074.1875 150.077606 373336.0 177.088394 119454216.0 191.104004 443082.59375 193.119904 1193525.0 207.098999 34350952.0 209.114899 1096835.125 223.130096 128634.796875 239.125397 456343.0 253.141006 2562177.5 269.135986 1310702.375 283.151611 47692604.0 301.162292 2007025.625 315.178009 1900362.5 329.193512 1134971.875 345.189087 222804.796875 359.204102 9948438.0 377.214508 2265997.0 391.230499 1077889.5 END IONS BEGIN IONS PEPMASS=255.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_190.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0498_Daidzein M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O INCHI="InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" INCHIAUX=N/A PUBMED=520238 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579682 SCANS=1 55.018101 212761.40625 68.9972 382456.8125 81.033501 187903.796875 91.054199 2022241.125 105.033501 225105.796875 119.049202 1248069.25 121.028397 548606.8125 128.061996 593438.6875 129.069901 1209743.75 131.049194 348191.90625 131.085602 266203.59375 133.028397 1015218.8125 134.036194 206715.5 137.0233 9905683.0 141.069901 214540.5 143.085693 629384.125 145.028397 1972545.0 149.0233 839198.125 152.062103 309062.8125 153.069794 2091100.125 157.064896 1721631.125 165.070007 386024.59375 169.064804 261304.703125 171.080399 1675651.625 181.064804 4100837.5 182.072495 224017.40625 184.052307 380057.5 185.059799 498658.6875 197.059799 379490.5 198.067703 309040.40625 199.075394 17214410.0 209.059692 748877.875 209.070908 359218.3125 210.067902 262891.8125 211.075195 564268.375 226.062195 255319.0 227.070297 7596193.5 237.054596 3389295.75 255.065201 176794752.0 END IONS BEGIN IONS PEPMASS=212.02 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_136.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=6-Ethoxy-2-mercaptobenzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC1=CC=C2N=C(S)SC2=C1 INCHI="InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)" INCHIAUX= PUBMED=627838 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579683 SCANS=1 108.044403 303726.8125 122.005997 29329.699219 125.0056 126915.796875 126.013496 150270.59375 140.016495 186092.296875 150.0009 410111.90625 151.008698 2258779.25 152.016495 318693.3125 155.993698 29745.599609 156.9776 25934.300781 179.039993 302916.09375 180.047806 53265.800781 182.980896 280324.6875 183.988693 10614222.0 212.019897 22159708.0 END IONS BEGIN IONS PEPMASS=180.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_191.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Benzo[h]chinolin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC2=CC3=CC=CN=C3C=C2C=C1 INCHI=InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H INCHIAUX=N/A PUBMED=91760 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579684 SCANS=1 152.0616 352697.1875 179.072205 303714.09375 180.080597 261354928.0 END IONS BEGIN IONS PEPMASS=389.163 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_137.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Cetirizine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 INCHI="InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)" INCHIAUX= PUBMED=2577 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579685 SCANS=1 58.0653 482628.6875 70.065201 1749261.5 72.080803 26216714.0 84.068199 880442.1875 129.070099 758873.6875 130.073196 476041.0 145.064697 454243.1875 165.069794 34551096.0 166.077698 102401592.0 183.080505 6350329.5 187.107697 4716472.0 193.076096 4023236.0 199.031006 837031.0 201.046494 346288704.0 389.162598 60361964.0 END IONS BEGIN IONS PEPMASS=399.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_138.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Propoxycarbazone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C INCHI="InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)" INCHIAUX= PUBMED=154427 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579686 SCANS=1 53.038799 339647.1875 58.0289 771366.625 59.024101 84705.203125 71.060501 101369.296875 77.038597 602859.625 78.984802 186983.0 79.054199 893141.8125 81.033501 130174.398438 84.044502 21732.400391 90.033798 1209749.375 92.025597 303801.5 94.041397 89450.601562 95.049103 1448213.25 97.010498 21681.5 99.055298 377898.8125 100.0755 23250.199219 104.025703 38359.699219 105.033501 239450.5 105.0448 495442.8125 107.049202 198350.203125 114.0298 1063578.375 116.045502 20875896.0 118.028801 44014.699219 120.020599 422474.5 120.044296 87029.5 121.028397 27249.199219 128.045502 142892.703125 130.039993 211324.0 130.061096 115812.898438 133.039505 37115.5 135.044006 9780600.0 138.031097 299776.90625 141.000198 31281.0 146.023605 1446515.5 151.992599 28063.800781 156.076797 461291.6875 158.092407 14034470.0 168.995407 1210003.0 172.1082 160431.0 173.066605 37624.199219 174.051498 37888.699219 178.049606 22678.199219 184.006302 33463.101562 199.005997 21405316.0 209.985596 5695301.0 215.113907 282349.6875 217.016205 31671.300781 224.996704 171969.203125 227.996201 92916.796875 231.032394 281732.59375 242.011505 80575.5 268.002289 31308.400391 282.018005 501301.59375 324.064697 71562.601562 325.023804 1694867.375 367.070892 5948434.0 399.096985 113190.0 END IONS BEGIN IONS PEPMASS=329.025 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_192.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0066_Sulcotrione M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 INCHI="InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" INCHIAUX=N/A PUBMED=5216 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579687 SCANS=1 55.018002 107943.398438 68.9972 4588186.5 78.984802 120406.796875 83.049103 27562.099609 87.044098 16450.0 97.028397 201543.0 98.9841 69840.398438 111.043999 5717078.5 139.038895 3591190.25 157.0495 7694986.5 159.053802 18396.300781 171.065094 650187.375 178.989899 29028.199219 190.992706 216624.40625 202.062302 90690.5 214.062393 267716.09375 215.069702 40645.5 230.057404 63510.601562 231.064804 19983.099609 240.972 118185.703125 246.052399 154616.09375 249.031204 161635.40625 250.038803 33517.5 283.01889 48059.199219 293.047791 910840.625 311.013611 23844.300781 329.024506 9923007.0 END IONS BEGIN IONS PEPMASS=202.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_193.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0275_Simazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNc1nc(Cl)nc(NCC)n1 INCHI="InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)" INCHIAUX=N/A PUBMED=2082 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579688 SCANS=1 57.070099 2029052.375 61.9795 315703.6875 68.024399 2429762.0 79.005798 6187776.0 86.034897 493558.90625 96.055603 264803.1875 104.000999 5663636.5 110.046097 4903338.5 124.086998 538343.3125 128.056702 815761.6875 132.032196 456330.1875 146.022797 162498560.0 202.085403 52628972.0 END IONS BEGIN IONS PEPMASS=278.105 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_139.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Metazachlor M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl 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= PUBMED=44885 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579689 SCANS=1 76.978798 3306552.75 77.038803 320833.59375 105.069801 2451557.5 123.080299 308115.8125 132.080902 491470.09375 134.096405 264336880.0 210.067993 125277816.0 242.094299 824928.125 278.105499 4452227.5 END IONS BEGIN IONS PEPMASS=266.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_194.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2369_Albendazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 INCHI="InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)" INCHIAUX=N/A PUBMED=8446 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579690 SCANS=1 159.042603 5237624.0 160.050293 353550.59375 164.027893 353486.5 179.051193 175751.09375 190.006699 339209.8125 191.014603 23941056.0 192.0224 23605722.0 205.030594 240850.203125 223.040604 888267.6875 234.069397 157311888.0 266.095703 113499800.0 END IONS BEGIN IONS PEPMASS=309.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_140.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Benzophenone-4 M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1 INCHI="InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)" INCHIAUX= PUBMED=18829 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579691 SCANS=1 55.018101 13388.400391 68.9972 27376.199219 77.038696 17141.699219 79.017899 29004.099609 95.049202 47138.601562 97.028503 79129.601562 105.033501 426811.8125 107.012802 21238.400391 119.012802 10582.900391 121.028297 29714.5 122.036201 6305.700195 123.007599 12639.0 125.0233 24929.599609 128.062103 5586.200195 133.999802 13148.900391 135.007706 479687.8125 141.018204 27866.099609 141.069901 60237.800781 149.023697 12087.400391 151.039001 69814.101562 152.010498 24052.0 153.069702 6808.100098 155.034103 4381.299805 167.034103 19354.300781 169.064896 10847.599609 183.028793 11804.799805 183.044098 13993.900391 197.059799 56522.800781 198.969604 409131.5 211.039001 125808.101562 212.046906 40430.199219 227.070206 18564.800781 228.041306 32194.0 230.995895 3702482.0 243.065308 101160.796875 291.032593 16182.5 309.042908 3328385.5 END IONS BEGIN IONS PEPMASS=223.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_141.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Diethyl phthalate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)C1=CC=CC=C1C(=O)OCC INCHI="InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" INCHIAUX= PUBMED=13837303 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579692 SCANS=1 65.038498 206295.796875 93.033501 112277.203125 121.028397 1262506.875 149.0233 66349924.0 163.039001 872088.125 167.033905 98555.101562 177.054596 19318612.0 181.0495 810419.8125 END IONS BEGIN IONS PEPMASS=150.037 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_195.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0073_2-Methylbenzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3" INCHIAUX=N/A PUBMED=16854 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579693 SCANS=1 59.049301 11075.599609 65.038696 4865.600098 92.049599 14923.200195 105.0336 10521.099609 107.0494 3948.600098 109.010803 34223.300781 110.060097 38514.898438 117.057297 13767.5 120.044502 136738.0 124.021698 11388.099609 134.006104 3427.300049 134.059906 3300.899902 152.016693 849428.875 END IONS BEGIN IONS PEPMASS=480.308 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=1_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=LysoPE(18:1/0:0) [1_oleoyl_2_hydroxy_sn_glycero_3_phosphoethanolamine] M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1" INCHIAUX= PUBMED=9547071 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579694 SCANS=1 155.0103 4.7 308.2948 7.9 339.289398 100.0 419.255798 17.200001 462.297913 11.8 480.308411 15.2 END IONS BEGIN IONS PEPMASS=204.993 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_196.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="0428_3,4-Dichlorophenylurea" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=NC(=O)Nc1ccc(Cl)c(Cl)c1 INCHI="InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)" INCHIAUX=N/A PUBMED=7168 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579695 SCANS=1 125.002998 39591.300781 126.010803 38490.101562 127.018303 22063012.0 132.960495 98973.101562 159.971497 4046469.0 161.987106 23044744.0 172.966293 39172.0 187.9664 2950785.25 204.992996 35927372.0 END IONS BEGIN IONS PEPMASS=301.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_142.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Temazepam M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1 INCHI="InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3" INCHIAUX= PUBMED=5198 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579696 SCANS=1 58.0289 328567.0 95.049103 305957.59375 104.0494 1920237.625 117.057404 1233680.0 125.015198 1635422.375 138.010498 685865.3125 150.010605 458780.6875 152.026093 1443543.125 165.069794 329656.8125 166.005707 539024.875 170.036606 388173.3125 177.021393 5879344.0 180.020996 7118197.0 181.088303 328951.3125 193.088593 12872646.0 205.075806 577494.1875 216.057495 3904562.25 219.091599 387919.5 221.083405 519033.1875 228.057297 9722644.0 239.036896 1430425.75 245.084198 1158670.125 255.068298 285094656.0 257.047211 1023078.625 271.063202 408137.40625 273.07901 390989.1875 283.063293 60260400.0 301.073914 117622880.0 END IONS BEGIN IONS PEPMASS=206.067 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=2_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Lipoamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)" INCHIAUX= PUBMED=863 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579697 SCANS=1 101.040298 70.099998 127.055496 25.700001 161.046005 100.0 171.026703 26.200001 189.040604 59.099998 END IONS BEGIN IONS PEPMASS=405.227 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_143.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Hydrocortisonacetate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C INCHI="InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1" INCHIAUX= PUBMED=5542 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579698 SCANS=1 55.018002 40018.0 55.054501 46798.699219 57.033798 38058.398438 59.049301 56472.699219 61.028599 292520.3125 67.054298 326237.8125 69.033501 131555.296875 69.07 191362.796875 71.049202 178206.703125 77.038597 29634.400391 79.054199 413858.8125 81.033501 43964.0 81.069901 638832.8125 83.049103 693523.8125 85.064903 41201.800781 87.043999 37022.398438 91.0541 596108.875 93.069901 898938.625 95.049103 258531.59375 95.085503 669357.1875 97.064796 3126273.5 99.044098 576391.8125 101.0233 1065862.25 103.038902 193951.5 105.069901 1281399.0 107.049103 242242.5 107.085503 779830.1875 109.064796 1595761.25 109.101196 193933.796875 111.044197 58385.0 111.080399 134042.203125 115.054298 124995.398438 116.061798 36967.0 117.069901 372319.0 119.085503 2530692.75 121.064796 5006448.0 121.101097 332675.1875 123.080399 1664186.0 125.059502 102375.0 125.095802 24887.199219 128.061996 104696.203125 129.069901 566641.1875 130.078003 30779.5 131.085495 1241876.5 133.064804 440409.59375 133.101105 758795.1875 135.080399 1180423.0 135.116699 177120.90625 137.059601 103490.703125 137.095993 257669.5 139.075195 40085.398438 141.069595 372055.90625 142.077606 189700.796875 143.085495 1324851.875 144.093201 123659.601562 145.064896 226778.09375 145.101105 1570789.625 146.108902 43766.699219 147.080307 922358.125 147.116699 616134.875 149.0961 536166.625 149.132095 63731.101562 151.075394 263374.8125 151.111603 44036.398438 153.070007 28599.800781 153.091095 107464.0 154.077698 174691.0 155.085495 862327.375 156.093307 57879.601562 157.101196 1522587.25 158.072495 40616.398438 159.080399 728083.5 159.116806 1232185.5 160.124802 27085.800781 161.0961 765639.8125 161.132706 213708.296875 163.111694 1561593.5 165.069794 123739.203125 165.090805 51705.300781 166.077698 55120.199219 167.085495 425786.8125 168.093201 147330.5 169.101105 1450056.625 171.080505 343534.5 171.116806 970732.625 172.124405 32359.800781 173.095993 1005108.375 173.132507 331829.1875 175.111694 742558.875 177.090805 62008.699219 177.127304 144362.796875 179.085495 205597.59375 179.106094 52876.0 180.093002 41535.398438 181.101105 589460.1875 182.108902 123380.101562 183.116806 1141389.25 184.124802 34328.898438 185.0961 595797.875 185.132507 995203.5 187.111694 1260963.5 187.147903 168664.796875 189.127396 475559.1875 191.143097 25093.300781 192.093399 115249.796875 193.100998 324081.09375 193.122696 43887.601562 194.108994 134312.5 195.116898 683302.875 196.124695 62777.199219 197.096207 297515.8125 197.132401 592429.125 198.103897 111043.703125 199.111694 621356.0 199.147797 404790.59375 201.127502 565373.625 201.1633 37955.398438 203.085495 32486.5 203.1064 133769.296875 203.143295 168749.90625 205.101105 96314.703125 205.122406 130606.601562 206.109299 42340.0 207.116806 513974.59375 208.124405 113359.398438 209.095795 132964.5 209.132401 746195.625 211.111801 613939.1875 211.147995 341345.8125 212.119202 45478.800781 213.127304 937492.8125 213.163696 145603.59375 215.107101 93343.398438 215.142807 205370.703125 217.122406 106841.796875 217.1586 39939.699219 218.109406 43368.898438 219.116898 123158.203125 219.138107 46346.300781 220.124207 93316.0 221.0961 101052.0 221.132294 508011.3125 223.112 269078.59375 223.148102 854132.125 224.118607 37037.800781 225.127304 930512.8125 225.163803 222791.09375 226.134796 200904.296875 227.143005 654335.1875 228.151199 42246.800781 229.123093 31400.099609 229.158707 310011.6875 231.116806 103228.5 231.138596 217583.09375 232.124893 54216.0 233.132095 354191.59375 235.111801 99455.898438 235.148102 204849.296875 237.127396 215604.09375 237.163803 108060.203125 239.106506 125666.203125 239.143005 1359364.125 239.179306 115386.898438 241.1586 3386347.5 242.166397 55449.398438 243.138107 117666.5 243.174698 176945.09375 245.132996 37882.699219 245.153702 119601.898438 247.148193 181725.703125 248.119095 28601.0 248.155807 97598.0 249.127701 208995.296875 249.163696 522902.90625 250.171799 38124.101562 251.130295 51758.601562 251.142899 883828.375 251.179306 166009.703125 252.151306 62975.398438 253.122101 48020.0 253.158707 368768.5 255.136993 36732.398438 257.152893 40560.101562 258.140594 57002.101562 261.126587 34134.101562 263.143005 314644.3125 263.179108 436065.8125 265.158691 305602.09375 266.16629 196818.5 267.13739 187851.296875 267.174286 1707879.625 268.182709 181486.296875 269.153595 207678.5 269.190002 514248.1875 273.149506 49670.398438 273.162903 225173.203125 276.150604 48197.0 279.174194 182375.703125 281.153595 575185.875 281.190002 1171372.25 285.148407 31876.0 285.184998 330188.6875 286.192413 95882.101562 287.200409 179723.703125 291.174286 1567502.0 294.161499 106042.0 297.184814 282130.09375 299.163513 55212.898438 299.2005 441319.3125 309.184906 4851925.5 312.171204 56745.0 315.19519 99422.398438 317.210205 34456.800781 327.195496 4938088.5 345.206085 950286.5 369.206299 772171.125 387.216705 545699.8125 405.227203 23883320.0 END IONS BEGIN IONS PEPMASS=198.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_197.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Benzanilide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C(NC1=CC=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)" INCHIAUX=N/A PUBMED=47576 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579699 SCANS=1 53.038799 107382.796875 77.038399 1685229.75 79.054199 492146.5 81.033501 153310.90625 92.0494 2326750.0 94.041199 134187.40625 95.049103 2648883.0 104.0495 209219.703125 105.033401 106383256.0 120.044296 11802420.0 180.080505 468792.09375 198.091202 101898600.0 END IONS BEGIN IONS PEPMASS=194.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=2-hydroxyhippuric acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)" INCHIAUX= PUBMED=10253 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579700 SCANS=1 93.034698 38.0 150.056305 100.0 194.046295 24.200001 END IONS BEGIN IONS PEPMASS=230.248 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_144.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="N,N-Dimethyldodecylamine N-oxide" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCCCCC[N+](C)(C)[O-] INCHI="InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3" INCHIAUX= PUBMED=14688 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579701 SCANS=1 57.070099 14233625.0 58.0653 245292592.0 62.0602 30907248.0 69.07 957172.375 71.085602 9189711.0 83.085503 701718.375 85.101196 3426840.75 212.237305 18598900.0 213.244705 911037.875 230.247894 484792064.0 END IONS BEGIN IONS PEPMASS=531.156 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_198.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0359_Ketoconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 INCHI="InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1" INCHIAUX=N/A PUBMED=68617 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579702 SCANS=1 54.034 293356.1875 56.049599 462419.40625 58.065201 79120.5 68.037003 320176.8125 69.0448 1505884.5 70.065201 983092.625 71.060402 1319481.75 81.044701 5606036.0 82.052498 18917372.0 83.060303 505117.40625 86.059998 1104729.0 107.049103 222630.203125 107.060402 99666.898438 109.075897 85221.203125 112.075699 6248653.0 113.070702 77607.296875 118.065102 232838.40625 120.044403 889790.8125 120.080803 290841.5 122.059998 928926.8125 127.050102 372430.3125 129.069595 90600.296875 130.065201 218695.59375 131.049194 90654.398438 131.072906 104482.703125 132.080704 384131.6875 133.064697 78196.0 134.059998 758331.375 135.067795 4207889.5 136.075607 1605172.5 144.080795 800137.375 145.064896 122240.796875 145.088699 427633.09375 146.060104 519771.3125 146.096405 1101350.75 148.075607 3114845.75 149.014999 100883.898438 150.022903 240246.5 156.080704 246483.09375 158.096405 344103.8125 158.976303 1516395.125 160.075699 351428.1875 161.083206 87513.796875 162.091095 220050.796875 163.030807 290704.1875 163.123001 352904.0 167.025696 384833.90625 167.081604 2420499.0 169.968506 1066648.5 172.075607 593923.1875 172.112 196399.796875 172.955505 1304343.625 173.083603 91648.0 174.0914 3092602.0 176.094498 122577.0 177.102203 4164105.0 178.110199 891160.3125 179.025696 103174.796875 184.992004 1139638.875 185.963394 2864375.5 186.970993 223593.296875 188.107101 242181.0 189.138306 451444.40625 190.0867 80994.5 192.1017 453307.40625 200.107101 453685.59375 202.966095 316492.5 203.037094 802913.375 204.102097 298129.40625 205.097107 188450.40625 205.133896 113778.5 209.036606 631063.0 215.117996 278118.0 216.101898 1392623.5 216.125595 253222.0 217.133606 3412748.25 218.117706 98869.0 219.112793 3848182.75 220.120605 2695182.0 233.047806 102749.0 233.128693 109662.296875 234.112595 682936.375 235.144196 1343546.75 238.005798 1034484.375 239.013596 211773.09375 244.005295 5630364.5 247.063293 456061.8125 247.144196 118780.703125 255.008606 5494152.0 259.144012 521180.3125 267.008698 2367156.75 268.016296 246214.0 277.154602 118629.5 281.024506 401394.1875 282.032288 763920.8125 311.035004 618653.375 378.065613 371993.6875 420.076508 296021.8125 421.10791 539655.0 446.103088 522241.0 489.145691 7537039.0 531.156311 77386720.0 END IONS BEGIN IONS PEPMASS=225.052 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=4_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=3-nitrotyrosine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1" INCHIAUX= PUBMED=65124 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579703 SCANS=1 119.050499 51.799999 134.061401 5.6 136.040604 18.4 163.051605 100.0 181.062195 52.099998 225.052307 5.6 END IONS BEGIN IONS PEPMASS=423.169 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_145.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Losartan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1 INCHI="InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" INCHIAUX= PUBMED=3824 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579704 SCANS=1 77.038696 226577.203125 79.054199 882692.125 80.0495 1114241.125 83.085503 141177.09375 95.049103 405492.6875 102.010498 204587.40625 105.044601 172862.5 108.080704 351628.09375 115.005501 272690.8125 115.054298 144216.0 129.021301 491510.3125 129.044693 541453.1875 135.091599 671695.1875 140.049393 468528.0 142.029099 2398267.75 144.057404 232882.703125 152.061905 1123650.75 153.069794 2479692.5 154.065094 188144.796875 160.973404 72042.203125 163.054092 315477.40625 165.069702 1153881.625 166.064896 264275.40625 166.077393 317339.5 167.072906 858133.625 168.067902 82129.398438 169.064606 425596.6875 171.068207 10097201.0 177.057297 179407.703125 178.065201 1198818.5 178.077393 1067325.0 179.060303 235613.296875 179.0728 1916881.375 179.085403 188151.796875 180.080704 18704328.0 181.076202 211884.796875 182.059906 157865.40625 183.0681 162521.703125 189.078995 469154.3125 190.065002 5316131.5 191.072906 796454.125 192.0681 3772732.5 192.080704 6870890.0 194.059998 901209.0 195.091599 414523.5 196.075607 2532412.0 204.080994 185772.59375 205.076004 6586000.0 206.083801 14639277.0 207.091599 69139776.0 208.075699 1322339.25 214.065002 790136.5 216.080505 441859.40625 218.083298 244594.40625 219.091599 313855.90625 229.075806 77346.5 231.0914 557581.0 232.099304 272737.3125 233.106903 82431.898438 235.097702 4279513.5 239.117996 76776.0 241.076004 1445182.25 242.083801 451966.5 243.091705 544190.125 254.061295 267909.8125 257.094788 191571.40625 258.1026 3790539.0 259.086609 1765277.875 259.109985 216234.796875 267.124115 87310.101562 281.09491 814887.625 282.102509 1216543.75 294.079193 471844.09375 295.063385 279925.8125 295.110291 266475.3125 298.121185 743699.125 299.129089 150281.90625 300.112793 74758.101562 311.129089 149486.796875 324.149689 1256328.25 341.176086 2855322.25 348.139008 140329.09375 362.141693 1892120.875 365.153015 177212.703125 376.144897 162711.296875 377.152802 17596076.0 380.153015 69667.601562 393.158997 194292.09375 405.158905 38527016.0 423.169403 9318669.0 END IONS BEGIN IONS PEPMASS=306.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_199.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2573_Sertraline M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2 INCHI="InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" INCHIAUX=N/A PUBMED=3374 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579705 SCANS=1 91.054199 9036443.0 115.054199 1011186.8125 122.999603 538728.8125 128.061996 790714.6875 129.069794 27301618.0 158.976196 133051712.0 162.022995 505268.09375 196.991806 1836327.5 205.101501 364477.3125 240.069794 1205941.125 275.038788 94485760.0 306.081085 5207787.0 END IONS BEGIN IONS PEPMASS=219.078 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=5_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=5-hydroxytryptophan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)" INCHIAUX= PUBMED=144 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579706 SCANS=1 132.045593 67.800003 144.045593 100.0 158.061295 19.5 175.087906 11.2 219.077805 53.900002 END IONS BEGIN IONS PEPMASS=317.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_146.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Bupirimate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)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= PUBMED=35588 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579707 SCANS=1 67.054298 425877.40625 69.0084 1185622.5 69.044899 521089.8125 70.065102 889671.875 71.060402 1293570.125 81.069901 549761.8125 82.065201 493282.6875 84.080803 656918.125 86.071198 1426553.875 93.069901 545530.3125 95.060303 1029743.0 95.085503 748363.125 96.044403 3856479.5 96.080704 1019756.0 97.039597 2256479.75 98.059998 3509265.5 108.011398 79481056.0 109.075897 818584.5 110.059998 473747.59375 110.071297 567537.625 110.096397 2172013.5 112.050598 424788.8125 112.112099 730242.625 120.080704 553324.375 122.071198 1066581.875 122.096397 392698.3125 123.055397 465041.90625 123.091698 441553.09375 124.063202 349118.40625 124.086998 368742.1875 137.094696 422053.1875 137.107193 707559.0 138.066101 3804363.5 138.091293 906491.8125 138.102402 1068574.5 139.073898 3807320.5 139.123001 468339.1875 140.106903 15319641.0 142.097504 587751.125 148.086899 2512127.5 150.1026 23803636.0 151.074005 530188.8125 151.123001 2030653.75 152.081894 2437459.75 153.0896 994060.8125 154.097397 984097.375 164.081696 761921.8125 164.118301 380843.8125 165.089798 5489432.5 165.102203 7185564.0 166.097504 88211728.0 167.105301 9139168.0 179.128998 411137.1875 180.113205 2348384.5 180.149506 4745555.0 181.120895 1472311.625 182.128906 2921367.5 191.117798 527273.875 192.149399 5644340.0 193.133499 6374478.0 194.128799 9307594.0 196.131805 580891.875 208.144394 36358660.0 209.152206 9172847.0 210.160004 50745788.0 224.175598 3131304.0 228.080399 517268.6875 237.207306 33546158.0 244.075302 914791.6875 253.202103 477306.6875 254.095703 1046518.1875 262.085693 1956263.125 272.106293 35645888.0 290.117004 1481907.75 317.164307 348139808.0 END IONS BEGIN IONS PEPMASS=262.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_200.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2351_Flumequine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O INCHI="InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)" INCHIAUX=N/A PUBMED=6129 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579708 SCANS=1 174.035202 184040.203125 176.087204 332818.6875 202.029694 5531448.0 216.082306 133997.296875 220.040405 6893153.5 234.056107 469934.6875 238.050903 2169852.0 244.076797 36274840.0 252.066498 461970.59375 262.087402 128246720.0 END IONS BEGIN IONS PEPMASS=167.036 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=6_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME="3,4-Dihydroxyphenylacetic Acid (DOPAC)" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)" INCHIAUX= PUBMED=547 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579709 SCANS=1 123.045502 100.0 152.045105 10.3 END IONS BEGIN IONS PEPMASS=202.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_201.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2387_Carbaryl M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNC(=O)Oc1cccc2ccccc12 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=N/A PUBMED=93365 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579710 SCANS=1 58.0289 356864.90625 91.0541 172632.203125 103.054199 705384.375 115.0541 490128.1875 117.069901 7849335.5 127.0541 842708.375 144.0569 137069.5 145.064697 88612448.0 155.060303 4297583.5 202.085495 212288.90625 END IONS BEGIN IONS PEPMASS=414.993 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_147.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Miconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 INCHI="InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" INCHIAUX= PUBMED=4044 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579711 SCANS=1 69.0448 7990168.0 81.044701 205342.796875 82.052597 282100.8125 89.038597 156654.0 98.999603 163172.40625 122.999603 960875.625 124.007401 236430.703125 158.976303 132705616.0 227.013596 2388990.5 414.993286 77040112.0 END IONS BEGIN IONS PEPMASS=321.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_148.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Mycophenolic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O INCHI="InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+" INCHIAUX= PUBMED=393865 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579712 SCANS=1 55.018101 88801.796875 79.054298 78965.601562 81.069901 605455.875 91.054199 394880.09375 95.049103 56789.199219 103.054199 355416.3125 109.064796 189974.703125 127.075302 66512.796875 131.049194 128883.5 135.080399 318123.5 149.059601 83728.703125 159.044006 5136482.0 161.059799 62935.398438 175.075195 130543.101562 177.054596 5049710.0 179.070206 230792.5 191.070206 203221.0 193.0495 116469.296875 195.065201 1887041.625 207.065201 36935408.0 215.106796 252590.296875 219.065399 170266.09375 221.080994 116741.0 223.060196 362807.40625 239.091293 237103.203125 239.106293 110737.703125 241.122299 99881.203125 259.0961 193071.09375 261.112091 191876.5 270.087891 111018.203125 275.127686 3795040.5 285.112091 1255617.875 303.122711 5550576.5 321.133301 17386288.0 END IONS BEGIN IONS PEPMASS=304.263 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_202.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0156_Fenpropimorph M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C INCHI="InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+" INCHIAUX=N/A PUBMED=86160 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579713 SCANS=1 56.049702 346169.09375 57.070099 8177559.0 58.0653 431137.0 59.049301 674187.875 70.065201 1027561.8125 72.080902 1339608.625 81.069801 344935.1875 86.096397 295455.8125 88.075798 763760.5 91.054199 1431345.5 98.096497 12659421.0 100.112099 367815.09375 102.091301 1175719.375 105.069901 3611253.5 107.085503 488215.1875 112.112198 568346.1875 116.107002 12340325.0 119.085503 4430296.5 130.122696 17522074.0 132.093399 2212662.0 147.116806 41210912.0 161.132599 1358704.75 189.163803 1618989.375 248.200806 399032.59375 304.263702 280585792.0 END IONS BEGIN IONS PEPMASS=385.346 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=7_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Vitamin D3 M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1" INCHIAUX= PUBMED=5280795 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579714 SCANS=1 95.085503 19.5 107.085503 14.5 121.101898 10.1 133.101196 8.4 135.116806 9.1 147.116806 10.0 159.116806 10.8 219.210693 6.3 247.242004 7.6 259.242004 24.4 367.335907 67.800003 385.346497 100.0 END IONS BEGIN IONS PEPMASS=298.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_203.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0149_Spiroxamine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 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=N/A PUBMED=4900 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579715 SCANS=1 57.070099 401360.90625 58.0653 6972283.5 72.080803 17250082.0 83.085503 1027306.125 84.080803 1981905.625 86.096497 1294389.625 100.112099 140005584.0 102.091301 4524644.0 116.107101 386232.1875 126.1278 2388138.5 144.138306 361440768.0 160.133408 1452204.75 298.2742 254401168.0 END IONS BEGIN IONS PEPMASS=264.009 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_149.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Parathion-methyl M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O INCHI="InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" INCHIAUX= PUBMED=3987 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579716 SCANS=1 78.984901 2604.199951 78.9944 40552.398438 92.025703 4484.100098 95.0494 2844.699951 108.044403 15781.099609 122.060097 137640.09375 123.0317 25120.400391 123.067902 45695.0 123.997902 4398.299805 124.982201 31050.900391 127.015602 97762.703125 138.000793 3854.5 139.009003 5623.299805 141.984894 4128.100098 142.992706 173883.796875 150.029999 6140.600098 153.963806 3949.100098 154.971497 6841.700195 157.008301 16222.0 185.989899 10657.400391 199.956894 11456.200195 217.967194 5842.600098 231.983093 4760.399902 249.993607 146813.09375 264.009186 209453.296875 END IONS BEGIN IONS PEPMASS=365.106 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=8_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Sucrose M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" INCHIAUX= PUBMED=5988 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579717 SCANS=1 185.042099 53.200001 203.052597 100.0 333.160004 6.3 350.162598 6.0 END IONS BEGIN IONS PEPMASS=359.185 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_204.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2347_Prednisone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO INCHI="InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3" INCHIAUX=N/A PUBMED=60953 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579718 SCANS=1 55.054501 321588.09375 57.033699 80917.796875 65.038803 53119.300781 67.054298 828309.375 69.0336 592084.375 69.07 317009.1875 71.049301 344958.0 73.064796 201354.5 75.044098 73886.5 77.038696 93891.703125 79.054199 1295348.25 81.033501 204255.796875 81.069901 1573176.875 83.049202 517908.1875 85.028397 74798.398438 85.064796 200928.296875 91.054199 1330666.625 93.069901 3313211.75 95.049202 1677588.75 95.085602 2378895.25 97.064903 704318.875 99.043999 384324.1875 99.080597 67091.796875 101.0597 588829.375 105.069901 1679462.25 107.049202 234219.796875 107.085503 2420918.25 109.064796 2179437.0 109.101196 438767.8125 111.044098 276931.8125 111.080399 875979.375 113.059601 102486.796875 115.054497 216364.59375 115.075401 59314.601562 116.062103 49647.699219 117.069901 910843.375 119.085503 1435172.375 121.064796 4224571.5 123.043999 70938.398438 123.080399 1151082.25 125.0597 200200.90625 125.0961 492854.5 128.061905 92842.101562 129.069901 364976.90625 131.085495 1073082.875 132.057098 111384.5 133.064804 623056.875 133.101196 240555.703125 135.080399 3727188.5 137.059692 292848.5 137.095993 838515.625 139.075394 654782.8125 141.054703 51944.898438 141.069901 376601.1875 143.085403 472732.8125 144.057098 324987.40625 145.064804 1525263.0 145.101196 210025.90625 146.072601 609660.125 147.080399 14199451.0 149.059601 94065.0 149.096207 203748.296875 151.075394 213631.40625 152.062302 54418.300781 153.069901 319478.1875 153.091095 974157.625 155.070099 76500.898438 155.085602 326857.6875 157.064804 95540.796875 157.101196 178274.0 158.072601 917719.375 159.080505 5360094.0 160.088501 252099.40625 161.0961 2621710.25 163.075394 1013742.875 165.069901 189728.703125 165.091003 268429.3125 167.070602 57145.898438 167.085495 408583.3125 169.064896 339957.40625 169.076797 49662.5 169.101303 365253.8125 170.072693 207880.90625 171.080399 8976917.0 172.088104 236298.5 173.096207 4165211.5 175.075607 204405.0 175.111801 86399.101562 177.091095 423770.59375 178.078201 82008.203125 179.085602 1104570.5 180.093399 88274.703125 181.064606 238796.703125 181.085693 567740.625 181.101105 354727.59375 182.072693 498039.8125 183.080505 1139584.75 183.101807 971364.625 183.116592 65155.601562 184.088303 262189.09375 185.059692 292667.09375 185.096207 1525260.25 186.104202 255684.796875 187.075302 1836716.25 187.111801 1606979.5 189.091202 711477.125 191.085495 113497.296875 192.093796 61429.5 192.122498 50112.398438 193.100998 331488.59375 194.072601 256374.40625 194.108704 80825.203125 195.080505 866210.125 195.101501 85951.898438 195.116898 233454.59375 196.088303 472490.5 197.096207 4511094.5 198.104004 207441.296875 199.111694 2092979.25 201.091003 110915.101562 201.127304 112315.203125 203.106796 197200.796875 204.093094 217415.40625 205.101395 231076.796875 207.080795 234882.203125 207.117004 399049.6875 208.088303 1102604.25 209.0961 2578992.5 209.132797 291535.09375 210.103897 883755.3125 211.111694 2025991.75 212.119507 541645.3125 213.090698 345972.1875 213.127396 2176608.0 215.106705 752947.875 217.101303 83816.5 218.108902 79865.703125 219.080307 195600.796875 219.117004 446871.5 220.088196 327741.90625 221.096207 2008991.125 221.132599 220565.40625 222.104004 2717108.25 223.111801 2546900.75 224.082596 64002.800781 224.1194 328633.40625 225.091095 283735.3125 225.127502 2026898.875 227.1064 553397.3125 227.143097 1277184.0 228.093506 79028.601562 229.101196 67867.101562 230.109207 114411.601562 231.080505 232275.5 233.096405 544380.375 233.132202 71065.101562 234.104004 946531.375 235.111893 2192823.0 236.119598 390363.0 237.127396 7365982.5 238.098404 450515.1875 238.135193 273509.6875 239.106705 1488712.25 239.143005 1654670.0 241.121902 372847.8125 243.116699 109932.0 243.138702 70677.0 245.096497 319862.09375 245.132599 203964.59375 246.104202 547041.875 247.111694 850139.625 247.148102 98233.203125 248.119705 1223348.125 249.127502 2206321.0 250.135101 212533.0 251.106903 83214.0 251.143204 927419.8125 252.151199 188692.5 253.122299 2436736.5 253.158798 848225.0 255.138 1889385.75 257.096008 194684.5 258.103912 184318.90625 259.111908 230133.40625 259.147705 73415.398438 260.119507 334537.09375 261.127502 1813445.75 262.135193 864136.6875 263.106812 220061.0 263.143188 2985904.75 264.150696 1058124.0 265.122589 340960.5 265.158813 5348037.0 267.138 4956547.0 267.174194 697966.625 269.15329 74736.296875 272.119385 524321.3125 275.143097 776260.125 276.113586 83367.898438 277.123688 369431.1875 277.158813 3063466.75 279.137787 535234.8125 280.145996 100981.703125 281.153687 1179741.375 283.169708 997777.8125 287.143097 1485574.125 290.130188 240586.0 292.145691 448634.90625 293.153687 1447691.125 295.169495 5818388.5 297.14859 698005.6875 299.163696 57090.5 305.153809 3725991.75 311.163788 976796.5 313.179901 7316755.5 323.164307 6895562.0 341.174896 14594914.0 359.185394 19480090.0 END IONS BEGIN IONS PEPMASS=372.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_150.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Tamoxifen M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 INCHI="InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-" INCHIAUX= PUBMED=2015313 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579719 SCANS=1 56.049702 3446019.75 57.0574 3662548.25 58.0653 6638387.0 70.065201 21007508.0 72.080803 363270560.0 91.054199 8876492.0 105.069801 2466350.25 107.049103 1764359.125 115.054398 517916.90625 128.061798 917225.8125 129.069901 14853025.0 167.085602 1059520.375 178.077698 2263505.0 179.085403 832085.375 191.085205 910878.875 192.093704 449753.5 193.101395 1140439.75 194.072906 598890.8125 205.101196 621466.8125 206.108994 698236.6875 207.080597 958153.8125 207.116806 1283772.5 209.096207 1616634.375 215.085297 569209.875 221.095795 635760.625 249.127502 821670.375 253.101196 796688.8125 254.108902 463353.8125 283.112091 485616.1875 285.127289 1060077.0 298.135803 496083.3125 300.151093 812248.625 327.174286 1349548.75 372.232208 272386784.0 END IONS BEGIN IONS PEPMASS=308.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=9_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Gamma-Glutamylcysteinylglycine (reduced glutathione) M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)" INCHIAUX= PUBMED=745 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579720 SCANS=1 116.016502 3.2 144.011398 6.3 162.021896 40.200001 179.048492 100.0 233.059006 21.6 290.0802 5.1 END IONS BEGIN IONS PEPMASS=322.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_151.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Clopidogrel M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl INCHI="InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3" INCHIAUX= PUBMED=2704 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579721 SCANS=1 91.054199 1224158.875 105.033401 742217.0 111.026199 1660067.75 123.026199 307239.8125 125.015198 19793064.0 125.041603 1011235.875 138.037399 724965.8125 139.044998 922079.5 148.051895 566866.8125 152.026093 59985092.0 154.041794 5549820.5 155.025803 70739920.0 183.020798 43090784.0 184.052399 130980240.0 201.031204 836406.125 212.047302 140817360.0 262.045593 958390.5 322.066406 192698160.0 END IONS BEGIN IONS PEPMASS=348.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=10_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Adenosine-5-monophosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" INCHIAUX= PUBMED=6083 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579722 SCANS=1 85.028 11.9 98.984398 17.200001 136.061905 100.0 END IONS BEGIN IONS PEPMASS=360.156 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_205.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Capecitabine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O INCHI="InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1" INCHIAUX=N/A PUBMED=3778 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579723 SCANS=1 71.085602 437865.90625 113.014603 60903.601562 130.041199 5200825.0 156.020096 46587.5 174.031097 5875939.0 244.109406 7844867.0 360.157013 51556.800781 372.013611 31230.0 END IONS BEGIN IONS PEPMASS=287.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_152.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ethofumesate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(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= PUBMED=30816 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579724 SCANS=1 55.054401 12086.0 57.070099 4670.700195 71.049202 14563.5 77.038696 4157.200195 79.054199 6829.100098 81.069901 16277.299805 82.065201 3449.399902 91.054199 43015.898438 93.069901 53949.199219 95.049103 10882.599609 95.072998 5557.100098 103.054298 33879.398438 103.057297 3922.199951 105.069901 79016.296875 107.049202 14172.5 109.064697 4610.899902 115.054398 32273.800781 116.061897 3985.199951 117.069801 12222.299805 121.064796 1612615.875 122.068199 170485.59375 123.044296 3769.899902 123.068497 19507.0 130.065308 6122.0 133.064804 117050.296875 134.068298 6740.399902 134.072693 38541.601562 135.071793 3808.800049 135.080505 18639.699219 137.059692 117418.5 138.063004 11456.0 139.063797 3901.600098 145.064896 23685.5 147.043701 10203.200195 147.104401 3222.300049 149.096298 57804.398438 150.010406 5525.799805 153.069794 6766.700195 161.059692 423418.59375 162.063004 17761.400391 162.068207 92800.296875 163.075394 112280.601562 164.026093 55587.199219 164.078903 12970.900391 165.033905 17591.400391 165.046005 3554.100098 165.081604 19722.699219 166.041901 33098.199219 167.085495 3929.199951 168.093399 20208.699219 173.070908 26422.099609 178.041794 49212.398438 179.070206 58952.101562 181.075607 13382.299805 185.119507 5476.100098 241.052505 3595.600098 242.056198 4229.700195 243.058807 32766.599609 261.069489 69606.101562 END IONS BEGIN IONS PEPMASS=231.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_206.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0012_Propyphenazone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1 INCHI="InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3" INCHIAUX=N/A PUBMED=27375 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579725 SCANS=1 56.049702 43365136.0 58.0653 3148708.5 70.065201 1154120.0 79.054199 861415.375 81.069901 1691802.375 82.065102 2029922.875 92.0495 1782162.75 94.065102 1441288.625 95.072899 2014571.625 96.080803 3035613.5 97.0886 1932592.625 98.059998 1443935.5 100.112 1263034.625 104.0494 2109430.5 110.096397 4925487.0 112.075699 2015891.125 112.112099 12122599.0 118.065102 4947981.0 120.044502 1708469.5 120.080803 7604625.0 124.0756 4199654.5 130.065201 2040517.625 131.072998 4465228.0 132.080795 1770072.625 133.076004 1173136.625 134.096405 1534965.5 138.091202 2892199.0 144.080795 5967503.5 146.084 3795149.25 146.096405 8501204.0 147.091705 1365944.125 148.075806 1094850.25 148.112 998417.1875 160.099701 2633569.0 161.107407 3564808.5 172.075699 1283760.25 172.112106 2055635.625 188.094299 1523332.5 189.102295 80883856.0 201.102295 22049534.0 203.154205 2187509.5 215.117905 1465775.125 216.125702 5465980.0 231.149307 768800448.0 END IONS BEGIN IONS PEPMASS=181.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=11_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Theophylline M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cn(c1nc[nH]c1c(=O)n2C)c2=O INCHI=Cn(c1nc[nH]c1c(=O)n2C)c2=O INCHIAUX= PUBMED=2153 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579726 SCANS=1 109.0271 7.3 124.050598 100.0 125.053902 5.6 142.061096 3.4 181.072006 3.7 END IONS BEGIN IONS PEPMASS=251.047 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_153.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Diphenylphosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 INCHI="InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)" INCHIAUX= PUBMED=12722 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579727 SCANS=1 50.015301 93551.398438 53.038799 1167803.125 77.038597 2136487.75 81.0336 138553.59375 94.041298 365483.6875 95.049202 6713321.5 98.9842 114303.296875 105.044701 1426512.875 109.064697 65993.703125 129.009995 70208.5 151.053894 59386.699219 152.062103 2877919.0 153.069901 4202043.5 157.004898 263347.1875 168.0569 300612.09375 169.064804 234161.703125 171.080399 253115.40625 175.015503 1990930.625 179.060303 68074.601562 181.075806 69410.398438 215.025604 410639.0 233.036301 2950708.0 251.046799 31530964.0 END IONS BEGIN IONS PEPMASS=205.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=12_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=N(6)-carboxymethyllysine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1" INCHIAUX= PUBMED=123800 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579728 SCANS=1 84.081596 62.400002 130.088104 100.0 142.089294 18.1 159.111893 2.8 187.111893 9.0 188.0923 2.7 205.117798 87.900002 END IONS BEGIN IONS PEPMASS=213.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_207.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0036_Chlorotoluron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C(=O)Nc1ccc(C)c(Cl)c1 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=N/A PUBMED=1549008 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579729 SCANS=1 56.013302 93210.0 72.044403 83223304.0 140.026093 2299080.5 149.023407 90229.703125 168.021103 1648304.75 213.078903 55396152.0 END IONS BEGIN IONS PEPMASS=253.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_154.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Morpholinothiobenzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1CN(CCO1)SC1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2" INCHIAUX= PUBMED=7337 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579730 SCANS=1 56.049702 15280565.0 57.057499 7113604.0 58.0653 3255572.5 68.049599 287883.5 72.044502 351814.59375 86.060097 75217512.0 87.067902 29631930.0 118.032204 1028766.1875 136.021606 3546551.25 148.021393 349567.3125 162.037292 234207.5 163.0327 266925.5 163.045303 355193.09375 165.978104 4915396.0 166.985901 1274026.125 167.993698 6118267.5 175.032501 144963.40625 176.040604 175505.90625 182.009094 102858.898438 192.035294 165196.796875 198.004303 428853.8125 205.043198 232789.59375 219.059204 203853.796875 220.066605 7463287.0 253.046494 102272816.0 END IONS BEGIN IONS PEPMASS=292.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_208.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2325_Terbinafine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12 INCHI="InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+" INCHIAUX=N/A PUBMED=4030 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579731 SCANS=1 53.038799 1101983.0 55.054401 604925.3125 57.07 1206454.0 77.038597 2084877.125 79.054298 8744926.0 91.054199 13304517.0 93.069901 38790168.0 95.049103 4585717.0 103.054298 1432236.25 105.044601 1170810.125 105.069901 8321275.5 106.077698 616742.125 115.054199 2736080.5 119.085503 2095419.125 121.101196 2904397.75 123.080399 917623.125 141.069794 449640064.0 150.127808 3916394.5 165.069794 894092.1875 170.096497 8378682.5 179.085602 2057799.5 190.077698 538161.1875 191.085907 700881.375 193.101196 736651.1875 203.085602 786773.8125 205.101105 4680062.5 236.143005 1235929.25 249.163803 584164.1875 261.163788 2531638.0 292.205994 147939024.0 END IONS BEGIN IONS PEPMASS=333.208 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=13_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Prostaglandin D2 M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1" INCHIAUX= PUBMED=448457 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579732 SCANS=1 189.128998 32.400002 233.118805 52.700001 251.127899 2.6 271.192596 75.800003 315.197388 88.400002 333.208191 100.0 END IONS BEGIN IONS PEPMASS=299.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_155.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Norethindrone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C INCHI="InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3" INCHIAUX= PUBMED=4377 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579733 SCANS=1 53.038799 360036.5 55.018101 483923.8125 55.054401 811101.6875 67.054298 2599599.75 69.07 854328.6875 77.038696 426832.59375 79.054199 6845244.5 81.033501 570867.125 81.069901 6330745.0 83.049202 11734704.0 91.054199 7619005.0 93.069901 5706348.5 95.049202 1018106.1875 95.085503 3896088.25 97.064796 1136209.625 103.0541 616049.6875 105.069901 8055483.5 107.049202 4731280.5 107.085503 4199024.5 109.064796 28637226.0 109.101196 2607652.25 111.080399 1562293.625 115.054199 1207805.125 116.062202 411001.5 117.069901 5812507.0 119.085503 10380582.0 121.064796 1478476.125 121.101196 3571103.25 123.080498 2421480.75 123.116898 791443.6875 128.061996 1219941.75 129.069901 4320341.5 130.077698 773286.1875 131.085495 8078012.0 133.064804 983417.5 133.101196 3599541.5 135.080399 5745724.5 135.116699 1073248.875 137.095993 638458.625 141.069901 1586104.0 142.077896 784529.625 143.085495 6452045.5 144.093506 453119.6875 145.101196 8440850.0 147.080505 1391197.25 147.116806 1952317.75 149.0961 3108551.25 149.132507 328864.8125 151.111893 165357.0 153.069901 338628.3125 154.077698 374871.1875 155.085403 2264127.0 156.093506 679587.375 157.101196 4098709.75 158.109207 150452.796875 159.080505 1475629.375 159.116806 2868515.5 161.095993 2759162.75 161.132507 1646136.25 163.111801 2018809.375 165.070007 682281.0 166.077606 161710.703125 167.085495 967625.375 168.093399 191666.5 169.101196 3862825.25 170.108902 335203.90625 171.116806 7075486.0 173.096207 717567.3125 173.132507 3558054.75 175.111694 1766768.0 179.085098 642533.8125 180.093307 322693.0 181.101105 2033132.875 182.1091 399640.59375 183.116699 2328008.5 185.0961 1238115.25 185.132507 2487578.5 187.111694 1068259.5 187.148407 762404.875 189.127304 1071255.25 191.085693 147637.203125 192.093506 203343.296875 193.101196 953051.3125 194.108902 349556.59375 195.116898 1996663.0 197.095993 189865.203125 197.132599 1603989.625 198.140198 158992.59375 199.111694 770872.0 199.148193 1265619.75 201.127594 860273.0 203.1436 163224.703125 205.101395 166499.296875 206.109207 356050.6875 207.116898 1466049.5 208.124893 305640.1875 209.132294 792835.875 211.111893 652607.8125 211.148102 2229784.25 213.127396 723923.625 213.163895 3706402.5 215.143005 413107.5 219.117203 162062.5 221.132507 1964166.0 222.140198 350376.5 223.148193 2821045.5 225.127808 786016.1875 225.164001 398334.40625 227.142395 607223.125 229.158905 418013.09375 231.174393 8800849.0 234.139404 159886.90625 235.147995 1113180.5 237.163895 710959.8125 239.143295 462950.5 239.179398 1254567.25 241.158493 701414.5 248.156097 410359.90625 253.158295 809253.1875 255.175003 288978.0 257.190186 419261.3125 263.179504 2442297.25 281.190399 4579098.0 299.200714 141760832.0 END IONS BEGIN IONS PEPMASS=224.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=14_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=3-carboxysalsolinol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C11H13NO4/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16/h3-5,8,12-14H,2H2,1H3,(H,15,16)" INCHIAUX= PUBMED=162692 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579734 SCANS=1 137.061096 10.0 178.087006 100.0 207.066299 2.0 224.092194 52.400002 END IONS BEGIN IONS PEPMASS=296.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_209.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2365_Mebendazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1 INCHI="InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" INCHIAUX=N/A PUBMED=5280961 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579735 SCANS=1 53.038799 1667590.25 77.038597 3832538.75 95.049103 6242958.0 105.033501 74664888.0 159.043198 638409.6875 160.050705 690408.625 186.0298 4815780.5 186.041107 516576.8125 208.087006 619761.125 236.081604 1107650.875 237.089996 501991.1875 264.076813 452767616.0 296.102997 319187808.0 END IONS BEGIN IONS PEPMASS=441.167 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_156.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Candesartan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC1=Nc2cccc(C(O)=O)c2N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 INCHI="InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)" INCHIAUX= PUBMED=2445 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579736 SCANS=1 56.049702 81583.0 67.041901 105432.898438 80.049599 127725.203125 105.045097 71688.5 108.080704 79892.0 115.054497 96235.898438 116.049599 88703.398438 129.044907 84662.296875 129.069794 99576.5 140.049606 356181.09375 145.039597 141045.203125 151.049896 83453.5 152.062195 1508521.75 153.070007 2378463.75 161.034698 1004682.625 163.054092 454393.0 165.070099 7352895.0 166.065399 293334.59375 166.078003 248481.203125 167.073303 425982.1875 167.085693 1577050.25 168.080597 62898.699219 173.034607 589793.875 177.057602 698966.3125 177.070206 376578.6875 178.065308 255058.796875 178.077896 4568997.5 179.045303 973403.1875 179.073303 637684.1875 179.0858 580711.875 180.080902 7258471.0 181.076401 75361.398438 189.065994 147565.40625 190.065308 7084670.5 191.045502 406891.59375 191.073105 3466441.25 191.085999 291787.8125 192.068298 1563944.5 192.080994 5431237.5 193.088806 4835848.5 194.096603 6645786.0 195.091797 70802.0 196.076004 353903.1875 203.072906 126397.601562 204.080795 92394.898438 205.076096 2233297.75 206.084106 4457396.0 206.109695 447346.6875 207.077301 1922230.75 207.091904 11376769.0 208.0755 276082.59375 208.112305 2010644.875 210.091507 10535266.0 217.088898 699806.125 218.096695 1471774.25 219.091904 1572017.75 220.099899 1906603.5 224.107407 251764.90625 232.100098 131843.5 233.071793 97413.203125 233.107498 1014128.6875 234.115494 2405890.0 235.098206 2049654.625 235.123199 6324318.5 239.086594 76363.101562 251.1297 269443.6875 263.129395 37567460.0 267.124603 127416.898438 279.09259 85647.203125 281.107513 152318.0 282.091705 314464.0 294.079315 73879.898438 294.102997 79814.101562 295.155487 107851.398438 297.102692 141596.796875 307.087189 141438.796875 308.094513 246111.296875 308.118591 864908.5 309.102509 1843026.625 310.109009 566413.1875 322.098206 388412.1875 323.104797 113876.703125 324.113312 661588.625 334.098297 79359.0 335.080505 71718.101562 336.090912 65986.796875 337.096802 1006352.1875 338.105408 3236852.0 348.101105 328904.3125 349.084991 803331.625 349.108704 1260519.375 350.092896 2439022.5 351.100891 656912.6875 352.10849 5928500.5 365.103699 145588.796875 367.119202 251643.203125 367.143097 104987.296875 368.102905 246847.40625 377.140594 88663.601562 380.140015 932307.125 395.127014 164302.90625 395.150787 2992695.25 423.156891 18964216.0 441.167999 1821814.0 END IONS BEGIN IONS PEPMASS=271.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_210.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0497_Genistein M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O INCHI="InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" INCHIAUX=N/A PUBMED=2256 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579737 SCANS=1 67.017899 194099.296875 68.9972 709705.3125 91.054199 2271452.0 95.012802 148849.59375 107.049202 172963.5 111.007698 409819.40625 119.049202 1144220.625 121.028503 487032.3125 131.049103 465139.8125 131.085495 161931.203125 133.028503 189820.203125 135.044098 197865.796875 137.0233 191436.09375 141.069794 635256.1875 145.028397 2190079.5 145.065002 331383.40625 147.044098 223557.296875 147.080505 248948.703125 149.0233 3512433.0 150.031006 162173.0 153.018204 9612840.0 159.044098 1320817.75 159.080505 276952.8125 165.018295 950891.625 169.064804 1528115.625 173.059799 303535.59375 175.0755 222252.296875 183.0289 153379.40625 183.0439 230588.09375 187.038605 385640.59375 187.075394 799418.5 197.059692 1693969.125 200.047104 224234.40625 201.054596 299204.0 213.054703 174406.90625 215.070206 8033767.5 225.054596 624065.375 227.070496 252171.09375 243.065308 5844518.0 253.0495 2589259.25 271.060089 144443568.0 END IONS BEGIN IONS PEPMASS=231.114 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=15_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME="1,2,3,4-tetrahydroharmane-3-carboxylic acid" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)" INCHIAUX= PUBMED=73530 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579738 SCANS=1 118.0653 8.6 130.064697 12.3 143.071793 20.1 144.081299 10.0 146.059296 22.4 154.064804 14.5 158.095703 100.0 168.082108 40.200001 188.069504 28.5 214.085007 27.799999 231.113602 4.0 END IONS BEGIN IONS PEPMASS=194.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_157.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ethyl-4-dimethylaminobenzoate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)C1=CC=C(C=C1)N(C)C INCHI="InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3" INCHIAUX= PUBMED=23472 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579739 SCANS=1 107.072998 5277933.0 121.0886 3452225.5 122.096397 2585281.25 134.059998 23109162.0 135.067795 1338873.875 148.075699 717691.375 150.054901 2258841.0 151.062805 88518248.0 164.070496 2018597.875 166.086304 132178224.0 178.085907 1324226.75 179.094101 81803512.0 194.117493 315376800.0 END IONS BEGIN IONS PEPMASS=275.136 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=16_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=N(2) Succinyl arginine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1" INCHIAUX= PUBMED=439968 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579740 SCANS=1 70.066597 6.5 95.060997 2.7 112.087196 5.3 116.0737 2.6 140.084503 2.6 158.094498 5.8 175.1203 23.799999 197.093002 7.1 198.077499 3.1 212.103607 4.4 215.104095 4.2 216.088196 7.0 222.086807 3.6 240.102402 6.3 257.125092 2.8 258.111115 2.4 275.135712 100.0 END IONS BEGIN IONS PEPMASS=216.101 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_211.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0229_Atrazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNc1nc(Cl)nc(NC(C)C)n1 INCHI="InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" INCHIAUX=N/A PUBMED=13450 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579741 SCANS=1 68.024399 11805981.0 71.060402 6836907.5 79.005798 33245324.0 85.075996 570020.375 90.010498 1053459.125 96.055603 46307948.0 104.000999 31487088.0 110.046097 2853105.0 132.032303 33132084.0 138.077393 8614302.0 138.102493 5622783.5 146.022797 24338736.0 146.047897 4428901.0 174.054092 256281744.0 180.125 907404.5 188.069794 1498255.75 216.101105 415581920.0 END IONS BEGIN IONS PEPMASS=279.027 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_158.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Fenthion M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COP(=S)(OC)Oc1ccc(SC)c(C)c1 INCHI="InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" INCHIAUX= PUBMED=3229 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579742 SCANS=1 58.995098 310939.6875 61.010799 127209.796875 62.0187 52378.300781 77.038803 32546.099609 78.0466 53852.300781 78.9944 280005.1875 79.054298 98635.296875 91.054199 622347.3125 92.062103 32924.101562 93.010002 61601.601562 93.069901 279270.90625 95.049202 55859.0 97.010696 850729.875 103.054199 356406.8125 104.061996 255597.40625 105.069901 68863.101562 107.049202 86255.898438 109.010696 141608.296875 109.064796 260128.5 110.018303 121886.0 121.010597 50473.699219 122.018402 460848.59375 124.982002 376445.09375 125.041901 791513.8125 135.026199 167642.90625 136.034393 64619.5 137.041901 637970.875 138.013306 232457.796875 138.049698 425303.40625 142.992599 2041150.375 149.0233 264271.40625 152.029099 31564.400391 153.036804 7299024.5 154.044403 167134.5 155.052505 657033.0 157.008301 165354.09375 168.987106 1216231.25 183.020706 187820.0 185.045593 63920.5 185.989899 1685009.625 198.997894 175949.296875 200.005493 978582.375 200.977097 266229.5 201.013596 129099.203125 201.046402 197510.703125 213.013107 70018.898438 214.992401 33845.101562 216.000504 14265214.0 217.008301 614754.125 219.023804 64604.5 219.0569 231996.90625 231.024002 31513504.0 231.977402 102245.5 247.001205 503034.3125 264.004303 64438.101562 279.027405 15128439.0 END IONS BEGIN IONS PEPMASS=242.143 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_212.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0203_terbutryn M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 INCHI="InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)" INCHIAUX=N/A PUBMED=24321 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579743 SCANS=1 57.070099 4170809.5 68.024399 9523963.0 71.060402 33854196.0 74.005898 5903628.5 85.050903 4695325.5 91.032402 71923960.0 96.055603 34648244.0 102.037201 4054462.5 110.046204 3260140.0 113.082199 8580890.0 116.027702 15780197.0 138.077393 28140080.0 144.059006 17759766.0 158.0495 29634770.0 171.057205 1781278.125 186.080795 743491776.0 242.143402 496634112.0 END IONS BEGIN IONS PEPMASS=251.031 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=17_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Spirobrassinin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)/t11-/m1/s1" INCHIAUX= PUBMED=188830 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579744 SCANS=1 90.9673 20.4 117.056503 2.8 145.051804 7.1 150.039001 2.5 160.021698 12.6 160.065094 3.5 175.089203 5.3 176.016907 3.0 178.032303 100.0 203.027893 79.099998 217.044907 3.5 223.036606 2.4 234.005203 2.5 251.031296 47.0 END IONS BEGIN IONS PEPMASS=247.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_159.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Diallyl phthalate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C INCHI="InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2" INCHIAUX= PUBMED=8242 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579745 SCANS=1 53.002399 494716.3125 53.997601 117224.0 149.023102 230329.59375 189.054596 8280093.5 END IONS BEGIN IONS PEPMASS=288.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_213.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Tribenzylamin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2" INCHIAUX=N/A PUBMED=36679 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579746 SCANS=1 65.038597 3857032.75 91.054199 311825088.0 106.065002 842607.6875 115.0541 316603.5 120.080704 9195466.0 141.069504 771072.3125 153.069901 1005894.625 165.069901 3273717.5 166.077606 9511560.0 179.085297 2211911.5 181.100998 38499572.0 196.112 22460484.0 288.174591 177711088.0 END IONS BEGIN IONS PEPMASS=253.01 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=18_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Dipyrithione M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI=InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H INCHIAUX= PUBMED=3109 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579747 SCANS=1 78.0336 64.300003 96.045303 38.0 126.001999 28.299999 127.008598 13.6 141.995697 77.300003 205.048706 16.4 253.009705 100.0 END IONS BEGIN IONS PEPMASS=194.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_160.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Iminostilbene M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N1C2=CC=CC=C2C=CC2=CC=CC=C12 INCHI="InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" INCHIAUX= PUBMED=8857 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579748 SCANS=1 107.072998 2185567.25 116.0494 548494.375 121.088402 1206659.625 122.096397 597349.1875 134.059998 8336349.5 165.070007 699781.5 167.085495 1556199.25 177.069702 1012432.625 179.072998 5563716.0 192.080597 676425.375 193.088806 11850956.0 194.096497 530985216.0 END IONS BEGIN IONS PEPMASS=366.193 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=19_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=Senkirkine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15?,19-/m1/s1" INCHIAUX= PUBMED=6433332 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579749 SCANS=1 94.066803 2.0 122.061996 5.5 124.078003 2.0 150.093399 16.4 153.093796 2.0 168.104004 27.799999 348.183014 2.0 366.19339 100.0 END IONS BEGIN IONS PEPMASS=207.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_214.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0017_Isoproturon M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)c1ccc(NC(=O)N(C)C)cc1 INCHI="InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)" INCHIAUX=N/A PUBMED=4757 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579750 SCANS=1 56.013199 442425.1875 72.044403 277053184.0 91.054199 462467.3125 92.0495 333677.3125 107.085602 605152.0 120.044403 2036911.125 134.096405 8940434.0 162.091293 3594215.25 165.102295 44514524.0 207.1492 228107680.0 END IONS BEGIN IONS PEPMASS=311.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_161.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Gestoden M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC12CCC3C(CCC4=CC(=O)CCC34)C1C=CC2(O)C#C INCHI="InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3" INCHIAUX= PUBMED=2892 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579751 SCANS=1 53.002399 877728.625 53.038799 541373.875 55.018002 1147645.125 55.054401 969567.1875 57.0336 704011.1875 65.038803 441114.90625 67.054298 3719352.5 69.0336 571705.625 69.069901 849701.1875 71.049202 377776.8125 77.038597 754595.3125 79.054199 6618923.5 81.033501 9820796.0 81.069901 6277782.0 83.049103 9631687.0 91.054199 8078782.5 93.069801 5593648.0 95.049202 2034719.5 95.085503 4429717.5 97.064903 783347.375 97.101196 147450.90625 103.054199 1005891.8125 105.033501 2524576.75 105.069901 6930046.5 107.049103 6802931.5 107.085503 3495479.5 109.064796 28263590.0 109.101196 2384050.5 111.080498 290405.1875 115.054199 1332571.625 116.062103 177143.703125 117.069901 5071699.5 119.049004 565690.1875 119.085503 6761688.5 121.064796 2467572.25 121.101196 2553623.5 123.080399 2084899.125 123.116898 473625.09375 125.096001 133319.0 128.062103 1404171.5 129.069901 5402282.5 130.077698 608332.1875 131.048996 463564.90625 131.085495 6808069.5 133.064804 4829605.0 133.101105 4216892.0 135.080399 5727075.5 135.116699 1008742.125 137.095993 702572.3125 141.069794 2877382.25 142.077698 1426413.875 143.085495 5093342.0 144.057007 335671.09375 144.093201 137387.40625 145.064697 1821689.125 145.101105 5877421.5 146.072495 324362.0 147.080399 4340279.0 147.116806 2259719.25 149.0961 4749770.5 149.132401 606410.5 151.111496 145999.703125 153.069702 1178736.5 154.077698 777054.375 155.085495 3333574.5 156.093201 374276.90625 157.064804 953116.3125 157.101196 3951326.5 158.072601 355338.5 159.080399 3144976.5 159.116898 2467992.75 160.088394 294038.1875 161.0961 3289227.75 161.132294 1911608.0 163.111603 2225124.25 165.070099 884138.375 166.077805 677402.125 167.085495 2199150.75 168.093307 1377439.0 169.101196 2780457.5 170.108994 189298.40625 171.080399 928134.8125 171.116699 4177506.0 172.088303 293052.3125 173.0961 2033373.75 173.132599 2369336.25 174.104004 169755.796875 175.111694 2818823.0 175.148407 739327.625 177.127304 181195.203125 178.077896 402283.59375 179.085403 985321.875 180.093506 310296.90625 181.100998 3123922.0 182.108902 491199.1875 183.080795 554732.1875 183.116898 4022714.25 184.087997 155444.90625 185.095993 1181006.125 185.132507 2464386.5 187.111801 1355222.625 187.147903 592795.875 188.119507 362710.40625 189.127396 1114548.75 189.164505 276707.09375 191.085495 833086.375 192.093094 293105.09375 193.101196 1295483.125 194.108902 489998.40625 195.080704 299954.1875 195.116898 2273219.25 196.124695 321525.40625 197.096207 827728.8125 197.132507 1702438.75 199.111694 1469198.75 199.147903 957056.5 201.127396 4568157.5 201.163696 1480576.0 203.085098 277171.8125 203.106705 191204.796875 203.143097 1290668.75 204.093399 484936.8125 205.101303 1077314.625 206.109207 318021.0 207.116898 1054342.25 209.0961 828335.0 209.132401 1464183.875 211.111496 624882.125 211.147995 989538.0 213.127304 948964.375 213.163696 2125606.25 214.1353 163509.40625 215.107498 133876.796875 215.143204 975551.375 217.101105 189349.0 217.158798 326899.5 218.1091 490490.0 219.117004 1003607.8125 219.174194 1017752.6875 220.124802 369097.90625 221.132507 916571.0 223.111694 900961.875 223.147903 1659201.5 224.119293 150828.0 225.127502 403342.1875 225.163803 1665205.5 227.142899 657548.3125 228.150696 138347.203125 229.158493 549392.1875 230.166199 985200.3125 231.116699 371361.90625 231.174301 2535956.0 232.124496 159216.203125 233.132507 887755.625 235.148102 1594224.0 237.127106 825801.8125 237.163696 529246.8125 239.142899 738680.0 239.179596 446939.1875 241.158997 919704.8125 243.174393 2352463.5 246.140106 451931.8125 247.147797 695415.875 249.163406 718397.3125 251.1436 596002.1875 251.179398 645186.625 253.158707 775056.125 255.138107 313816.1875 255.174194 134705.703125 264.151001 400320.59375 265.158691 885127.375 265.195099 512402.8125 267.174988 154466.09375 269.189697 308191.8125 275.179504 1001959.125 283.169586 301920.6875 283.205505 344406.40625 293.190002 4311726.5 311.2005 129224096.0 END IONS BEGIN IONS PEPMASS=335.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=20_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Kanzonol W M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C20H16O5/c1-20(2)8-7-14-17(25-20)6-3-11-9-15(19(23)24-18(11)14)13-5-4-12(21)10-16(13)22/h3-10,21-22H,1-2H3" INCHIAUX= PUBMED=15380912 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579752 SCANS=1 148.014694 3.0 149.0242 6.6 245.096298 2.2 252.037201 2.7 263.106995 3.5 273.092896 3.6 275.071198 4.1 279.101807 2.0 289.090607 6.0 291.104004 15.9 292.09549 2.7 307.099213 28.200001 317.081909 9.2 319.061707 4.1 335.092407 100.0 END IONS BEGIN IONS PEPMASS=181.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_215.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Phenazin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC2=NC3=CC=CC=C3N=C2C=C1 INCHI=InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H INCHIAUX=N/A PUBMED=4284 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579753 SCANS=1 111.023102 372380.59375 121.007599 584593.3125 154.064499 357700.90625 180.067795 511897.09375 181.075806 356871392.0 END IONS BEGIN IONS PEPMASS=195.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_162.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Anthrone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C1C2=CC=CC=C2CC2=CC=CC=C12 INCHI="InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2" INCHIAUX= PUBMED=6751 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579754 SCANS=1 55.054401 69531.898438 57.07 198430.59375 69.069901 497465.6875 71.085602 164784.796875 83.085503 96540.5 89.059799 15629.599609 133.028305 26717.199219 135.044098 25294.400391 152.061905 86356.601562 165.069595 111554.703125 166.077606 40170.601562 167.085495 218818.59375 176.061905 44895.0 177.069901 1073472.375 178.077698 266014.0 181.064606 323571.1875 194.072693 483693.1875 195.080505 11990888.0 205.076096 48160.300781 END IONS BEGIN IONS PEPMASS=296.129 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=21_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Cepharatine A M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C18H19NO4/c1-19-8-7-17-10-18(19,22)14(20)9-12(17)5-3-11-4-6-13(23-2)16(21)15(11)17/h3-6,9,21-22H,7-8,10H2,1-2H3/t17-,18+/m1/s1" INCHIAUX= PUBMED=51041521 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579755 SCANS=1 141.071899 2.7 165.070099 4.3 167.088394 4.3 169.064407 18.0 179.084595 2.1 181.065598 4.1 193.066605 12.6 195.083405 17.200001 197.061096 41.5 205.066498 2.3 207.045502 2.2 207.084503 4.8 208.111801 14.8 209.058899 2.2 211.075607 4.9 221.079102 3.5 223.082901 3.1 224.081894 2.9 225.054703 8.3 225.089294 11.1 229.084198 4.8 236.109497 22.1 237.093994 5.4 238.078293 10.1 239.105392 5.3 240.1008 5.4 242.118393 4.5 253.108398 52.0 254.117294 3.7 264.100494 4.0 266.081207 11.1 268.13501 100.0 281.106995 17.5 296.128906 66.599998 END IONS BEGIN IONS PEPMASS=192.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_216.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=DEET M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCN(CC)C(=O)C1=CC(C)=CC=C1 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=N/A PUBMED=4931 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579756 SCANS=1 65.038597 3772803.25 67.054398 1073019.25 72.044502 28170106.0 72.080902 3596039.0 91.054199 25124086.0 100.075699 43414640.0 108.056999 912943.8125 109.064796 24715446.0 118.065201 1098104.25 119.049202 722200768.0 192.138306 684205952.0 END IONS BEGIN IONS PEPMASS=232.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_163.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=7-Diethylamino-4-methylcoumarin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 INCHI="InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3" INCHIAUX= PUBMED=6783 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579757 SCANS=1 67.017998 1003381.1875 68.013199 3430933.0 91.054298 1082816.25 96.044403 3304478.0 105.069901 1412320.625 117.069901 824468.625 118.0653 1372538.625 130.065002 1756370.875 131.072906 1237422.5 132.080795 3109354.25 144.080902 5999788.0 147.067902 1195018.75 148.075806 815929.875 148.112106 3176214.5 158.096497 1994732.125 159.104401 1202199.0 160.075699 15912908.0 160.112305 2537376.0 161.119995 1007146.3125 162.091202 880323.125 172.112106 1006223.8125 173.119705 775438.8125 174.091293 2859875.5 175.062805 3506848.75 175.099197 32849732.0 176.070602 5564179.0 176.107101 8667933.0 176.143402 7551474.5 188.070602 152283840.0 189.114899 1064957.0 202.086395 9318797.0 203.094101 254864576.0 204.102005 111594944.0 216.102097 1270569.0 217.110703 1481093.625 232.133301 718140160.0 END IONS BEGIN IONS PEPMASS=212.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_217.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0132_Propachlor M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)N(C(=O)CCl)c1ccccc1 INCHI="InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" INCHIAUX=N/A PUBMED=16559 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579758 SCANS=1 76.978897 4930094.5 77.038399 1673765.25 79.054199 2163190.0 91.054199 3495304.0 93.057297 605078.125 94.065102 58331860.0 95.049103 14783941.0 105.044701 485173.8125 106.065102 47848244.0 134.059998 6405981.0 134.096497 1996098.25 152.026199 25168072.0 170.036697 421065824.0 194.072693 1191452.5 212.083694 150980192.0 END IONS BEGIN IONS PEPMASS=285.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=22_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Maackianin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1" INCHIAUX= PUBMED=363863 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579759 SCANS=1 67.056 3.3 93.035202 2.8 95.050697 3.4 121.0289 4.0 123.044998 40.900002 147.046204 5.6 151.039993 100.0 163.039505 5.1 175.039307 24.9 227.072403 4.3 255.067795 15.1 257.083588 3.3 285.076813 24.5 END IONS BEGIN IONS PEPMASS=235.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_218.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0348_Lenacil M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 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=N/A PUBMED=3120 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579760 SCANS=1 55.054401 418783.6875 82.065102 1041752.1875 83.085503 1182503.75 110.060097 976866.1875 135.055298 1299282.125 136.039307 2524610.0 153.065796 112068096.0 235.144104 12388655.0 END IONS BEGIN IONS PEPMASS=470.305 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_164.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ebastin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3" INCHIAUX= PUBMED=3079 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579761 SCANS=1 91.054199 479280.5 105.069901 503830.09375 146.072693 1541264.625 152.062103 9501873.0 161.0961 68866760.0 165.069901 11606901.0 166.077805 4347992.0 167.085495 208976768.0 169.064697 283909.0 173.096298 363882.5 188.119598 3116539.0 203.143097 116451264.0 284.201385 440377.5 302.211609 2872738.5 470.305695 158010496.0 END IONS BEGIN IONS PEPMASS=288.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=23_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Streptozocin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1" INCHIAUX= PUBMED=29327 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579762 SCANS=1 139.047607 6.4 157.0578 4.8 228.048798 100.0 241.084702 3.8 246.060593 2.4 288.081299 5.1 END IONS BEGIN IONS PEPMASS=367.227 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_165.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Drospirenone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CCC3C(C4CC4C4=CC(=O)CCC34C)C1C1CC1C21CCC(=O)O1 INCHI="InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3" INCHIAUX= PUBMED=11266927 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579763 SCANS=1 55.018002 803487.125 55.054401 666930.1875 65.038696 412634.59375 67.054298 4103911.75 69.0336 440139.8125 69.069901 968626.625 71.049103 273985.0 77.038597 327961.6875 79.054199 4250143.5 81.069901 3998754.5 83.049103 6814019.5 85.028397 720427.625 85.064796 342749.40625 91.054199 4428515.5 93.069901 7665671.0 95.049103 765564.125 95.085503 2047890.875 97.064796 31949520.0 99.043999 482422.90625 103.054298 199259.90625 105.069901 7559937.5 107.049004 539474.5 107.085503 5681165.5 109.064796 2463570.5 109.101097 536205.375 111.044098 3797005.25 111.080399 660232.5 115.054298 281493.5 116.061996 203642.40625 117.069901 2941550.25 119.085503 5421441.0 121.064796 2726034.0 121.101196 1325720.125 123.080399 4144717.0 125.0597 678022.6875 128.061996 617563.8125 129.069794 2540676.25 130.077698 122383.5 131.085495 7970396.5 133.064697 637777.0 133.101196 2849090.75 135.080399 4001110.0 135.116699 657276.375 136.088303 240694.0 137.059494 255956.0 137.095993 590935.125 141.069794 1036928.375 142.077698 872738.125 143.085495 6522545.0 144.093307 427297.0 145.064697 504247.40625 145.101105 4464878.5 147.080399 3542622.25 147.116806 959195.3125 149.0961 4334095.5 151.075302 660053.1875 151.111694 211023.0 153.069794 346019.1875 153.091003 1454913.625 154.077606 250145.90625 155.085495 2626187.75 156.093399 760763.875 157.101196 5010740.0 158.108795 215931.0 159.080399 3715037.75 159.116806 4285024.0 160.088196 245759.90625 161.0961 1505808.125 161.132294 401687.5 163.075302 256053.09375 163.111801 382861.6875 165.069702 495519.1875 165.091003 760941.5 167.085602 661114.625 167.106705 241837.296875 168.093506 366578.3125 169.101105 3377671.75 170.108795 205418.5 171.080505 518357.90625 171.116806 6525781.0 173.0961 1927279.875 173.132401 1294670.625 175.111694 912990.1875 177.091003 2936036.5 177.127197 487617.3125 179.085495 599128.875 179.106506 290478.0 180.093094 361033.6875 181.101105 1462493.125 182.109406 489543.59375 183.080505 324142.5 183.116898 2876760.75 184.124405 117962.796875 185.0961 1192923.5 185.132401 2113648.5 187.111694 1203570.375 187.1483 333107.1875 189.090607 189069.0 189.127304 838593.875 191.106705 430231.0 193.101303 974668.375 194.109207 293471.5 195.116898 2639554.5 197.0961 632631.5 197.132507 4292869.0 199.111801 1270354.25 199.148102 594476.375 201.091003 117528.203125 201.127396 1492020.5 203.106903 410931.0 203.143097 207535.59375 205.101303 388627.1875 205.122192 272254.40625 206.108994 328183.8125 207.116806 787625.625 208.124603 186801.796875 209.096207 123832.601562 209.132401 1400533.625 211.111694 707617.375 211.147995 1100443.0 213.127304 1173993.75 215.1064 352428.5 215.142899 877385.5 217.122299 492008.1875 219.116394 445033.3125 219.138107 959475.8125 220.124893 195909.59375 221.132401 1570364.375 223.111801 299151.90625 223.147995 952910.875 225.127197 645625.125 225.163895 552816.375 227.143005 694057.875 229.122101 304577.1875 231.116898 120949.601562 231.137894 1361709.875 233.132004 559728.0 235.1483 1162104.125 237.127304 614473.625 237.164001 509748.3125 239.143097 2256126.0 241.122192 226899.203125 241.158905 430555.40625 243.137894 286753.0 247.148102 565225.8125 249.164093 433721.90625 251.142899 570716.8125 251.178802 384398.90625 253.158905 1077199.0 255.137802 431800.5 257.153412 1827705.375 261.163513 393794.0 263.143188 119524.203125 263.179108 219722.203125 265.158508 548421.875 267.174408 331079.3125 269.153809 336788.6875 269.189911 122107.0 271.169495 125678.296875 275.143005 125898.296875 275.179108 240021.90625 276.187286 242246.40625 279.138397 178719.5 279.1745 288510.6875 281.153412 255693.203125 283.169708 440767.3125 285.184906 320953.1875 287.179688 280977.09375 289.158997 116595.296875 289.195007 947124.5 291.174286 211853.5 293.153107 380168.3125 295.169312 1118012.5 303.210388 123828.398438 305.189911 315066.5 307.169403 116249.296875 307.205505 1255408.75 309.184906 191943.796875 313.194885 454924.0 321.185089 233683.0 321.220886 574754.5 323.19989 226275.5 331.205505 1304706.625 349.216095 3799897.0 367.226898 114671840.0 END IONS BEGIN IONS PEPMASS=233.024 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_219.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0016_Diuron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 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=N/A PUBMED=9921791 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579764 SCANS=1 56.013302 619113.875 72.044502 168621104.0 159.971603 4636889.5 187.966507 2111818.25 233.024399 102008048.0 END IONS BEGIN IONS PEPMASS=478.323 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=24_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Gentamicin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3" INCHIAUX= PUBMED=3467 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579765 SCANS=1 160.097 2.2 322.197296 100.0 461.296509 27.6 END IONS BEGIN IONS PEPMASS=223.075 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_166.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Flavone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX= PUBMED=10230 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579766 SCANS=1 65.038498 431419.59375 77.038902 1271755.25 93.033401 877235.625 95.049103 3593363.5 103.0541 4051716.25 105.033401 774786.3125 105.044601 448260.1875 121.028297 11249333.0 129.033295 3044512.0 152.061996 1062654.25 165.069794 778027.8125 167.085403 3296157.25 177.069901 652523.0 178.077499 5222851.5 179.085205 610883.1875 223.075104 424377600.0 END IONS BEGIN IONS PEPMASS=281.999 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_220.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=3-Iodopropynyl butylcarbamate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCNC(=O)OC#CCI INCHI="InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11)" INCHIAUX=N/A PUBMED=4616 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579767 SCANS=1 55.018101 562611.625 57.070099 6007963.0 68.049698 68119.398438 74.023697 116784.398438 86.096497 175361.703125 88.039299 59584.398438 96.080803 52601.800781 100.075798 121395.101562 116.070801 70861.203125 126.903702 63165.699219 155.094193 271445.1875 164.9198 23397990.0 166.935303 89747.5 181.946503 67616.703125 182.930099 63219.898438 238.009094 40795.101562 281.998993 555894.5 END IONS BEGIN IONS PEPMASS=515.338 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=25_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=Fusidic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1" INCHIAUX= PUBMED=3000226 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579768 SCANS=1 388.261993 3.3 389.269897 3.6 393.316498 62.5 394.319794 9.2 411.326904 2.7 453.337097 3.0 455.316498 100.0 456.319885 10.2 471.3479 62.200001 472.351288 7.1 473.327209 55.900002 474.330688 7.2 END IONS BEGIN IONS PEPMASS=341.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_167.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Canrenone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC21CCC(=O)O1 INCHI="InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3" INCHIAUX= PUBMED=282625 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579769 SCANS=1 67.054298 534679.875 69.069901 225313.5 71.049202 760181.625 79.054199 2317336.75 81.069901 864063.0 83.049103 2724727.0 85.064697 179360.296875 91.054199 2402147.25 93.069901 1961269.5 95.049103 217319.296875 95.085403 578965.0 97.064796 7476546.5 99.043999 3995424.75 105.069901 3937654.5 107.085503 26354456.0 109.064697 977247.8125 109.100998 214548.90625 111.043999 586665.6875 111.080498 227112.40625 113.059601 406021.8125 117.069901 582374.375 119.085503 2641454.0 121.064796 696927.8125 121.101097 1662103.125 123.080399 745615.875 125.059601 258258.09375 129.069901 567225.125 131.085495 1868865.625 133.064697 601517.875 133.101105 1436995.875 135.080399 1145916.25 135.116806 317052.1875 137.095993 556530.8125 141.069702 449284.3125 142.077805 240126.796875 143.085495 4750361.0 145.064804 357005.1875 145.101105 3722615.0 147.080399 1426855.25 147.116699 565886.125 149.0961 1313757.75 153.090805 325869.5 154.077896 254524.203125 155.085495 1000024.6875 157.101105 1674414.875 159.080505 1303894.25 159.116806 1400180.625 161.095993 2122273.5 163.111694 1141851.75 165.090897 656090.875 167.085495 213164.0 167.106903 321680.90625 169.101105 5269366.0 170.108902 179365.203125 171.080093 455273.3125 171.116806 855039.8125 173.0961 5185489.0 175.111694 2295436.25 177.127106 363732.40625 179.106705 991965.125 181.100998 766648.125 181.122192 104598.101562 183.116806 1159369.25 185.095901 172136.09375 185.132507 1298339.625 186.140503 104929.0 187.111694 10370905.0 189.127396 296555.5 193.101395 252139.796875 195.116898 586043.125 197.132294 386888.0 199.111603 580223.125 199.148102 269425.40625 201.127502 210256.0 205.122299 3556751.5 207.117004 338904.09375 209.132401 671665.8125 210.140396 298759.8125 211.111893 267381.5 211.148102 230062.09375 213.127304 443821.3125 217.122803 103202.601562 221.132202 550544.6875 223.148102 737646.8125 225.127304 297831.8125 225.163696 280149.5 227.143097 467661.40625 235.148102 310938.0 237.164001 228487.0 239.143005 214132.0 241.158401 543203.8125 243.174698 114056.296875 245.153397 212005.703125 247.147995 487187.0 249.127106 213468.5 249.163895 215633.0 253.1586 294694.8125 257.153412 212851.59375 259.168793 379720.1875 261.1633 392357.8125 263.143005 199385.40625 263.179199 620457.625 265.158508 789887.375 267.1745 111445.5 268.18161 334157.8125 271.169189 192110.59375 277.158905 174505.0 277.195312 216557.0 279.174103 426959.5 281.190186 590635.1875 283.169189 2630605.5 287.179291 370388.0 295.205505 433055.1875 297.185089 178000.703125 305.190094 1128555.25 323.2005 2395323.0 341.211212 101457184.0 END IONS BEGIN IONS PEPMASS=287.058 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_221.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0615_Oxazepam M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O INCHI="InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)" INCHIAUX=N/A PUBMED=92272 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579770 SCANS=1 79.054199 198185.296875 93.057297 2916301.25 95.049103 210557.40625 104.0494 18118416.0 118.052498 333569.5 128.026093 8077756.5 138.010498 1146606.0 153.021301 3947526.0 156.020905 1033496.3125 163.005707 4915867.5 166.005402 3547516.5 181.016296 251965.5 195.031998 164624.40625 195.091599 718898.6875 205.075302 397547.1875 206.084106 167723.40625 207.067795 845143.875 214.041595 451760.59375 216.057693 605956.1875 229.052505 684853.0 231.068298 14296276.0 239.036804 202887.203125 241.052597 124241744.0 242.036301 1260192.5 257.047699 1380727.625 258.054504 345754.1875 259.06311 185925.40625 269.047485 64704528.0 287.058105 94412696.0 END IONS BEGIN IONS PEPMASS=503.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=26_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Paeoniflorin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1" INCHIAUX= PUBMED=442534 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579771 SCANS=1 219.062698 13.0 281.050995 7.7 307.078796 11.0 341.099487 100.0 342.102997 11.5 381.115601 96.199997 382.11911 9.6 END IONS BEGIN IONS PEPMASS=214.063 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_168.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Chlorpropham M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)OC(=O)Nc1cccc(Cl)c1 INCHI="InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)" INCHIAUX= PUBMED=2627 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579772 SCANS=1 53.0023 2249.100098 68.024597 13888.0 69.0336 3511.100098 71.049202 2887.0 71.060501 33195.398438 72.044502 51831.699219 77.038902 3113.300049 79.054298 4526.5 81.069901 4377.399902 91.054398 14046.200195 93.057404 4548.299805 94.065201 224170.90625 95.049202 64699.0 95.085701 4948.799805 96.055702 47692.300781 99.055496 6703.200195 105.0448 3327.899902 106.065201 173403.90625 107.085503 4248.399902 109.064796 5878.700195 109.101402 3601.100098 111.043999 3608.100098 124.086998 120299.796875 126.010597 13715.400391 134.060104 23494.800781 137.095901 3057.800049 154.005493 59416.199219 171.040497 4811.100098 END IONS BEGIN IONS PEPMASS=223.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_222.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Mono-isobutyl phthalate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)COC(=O)C1=CC=CC=C1C(O)=O INCHI="InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)" INCHIAUX=N/A PUBMED=42586 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579773 SCANS=1 57.070099 6175170.5 65.038597 483056.6875 93.033501 286859.90625 121.028503 3135443.25 121.039597 373763.0 149.023407 120885120.0 163.039001 1718959.0 167.033997 1964752.25 181.049606 1583459.625 END IONS BEGIN IONS PEPMASS=351.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=27_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Andrographolide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1" INCHIAUX= PUBMED=5318517 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579774 SCANS=1 111.046402 2.1 133.103195 2.1 145.101593 3.3 147.1194 3.1 175.151901 7.5 177.093506 3.0 187.148193 4.3 201.093903 2.5 203.108994 2.5 205.142899 2.3 205.170105 2.3 211.148605 4.3 215.111298 3.6 227.107697 4.4 229.123703 2.3 241.121399 4.3 255.140793 12.4 257.156311 100.0 269.156006 3.0 271.179199 4.3 285.187714 64.699997 287.206085 10.7 297.185791 88.5 303.1987 9.2 315.196198 46.700001 333.206299 26.200001 351.217896 10.5 END IONS BEGIN IONS PEPMASS=296.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_169.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Triadimenol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 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= PUBMED=37749 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579775 SCANS=1 57.070099 797278.375 59.049301 278703.5 69.069901 443865.40625 70.0401 120454600.0 99.080498 5151104.0 127.012199 135269.796875 141.010101 191384.796875 169.041397 165322.703125 209.072906 193192.0 227.083298 1801531.375 296.116394 374874.40625 END IONS BEGIN IONS PEPMASS=280.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_223.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0107_Metalaxyl M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C 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=N/A PUBMED=3958 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579776 SCANS=1 91.054298 434457.1875 105.069901 1922266.25 107.085503 288719.1875 118.065201 927982.125 119.085602 1246026.75 120.081001 257004.0 121.0886 1483674.25 130.065201 763768.125 131.073105 1333451.375 132.080795 5641044.0 133.088593 8785446.0 134.096497 18799118.0 144.080597 959452.375 145.088699 12082397.0 146.096497 10209496.0 147.104401 438055.40625 148.112106 38826884.0 150.0914 1334784.5 158.096893 800294.3125 160.112106 168706096.0 161.083603 802635.8125 162.127701 25143448.0 164.106995 738634.375 165.114899 5716314.0 188.107101 1971519.625 192.138306 171612640.0 208.133194 1108521.625 220.133301 237756912.0 248.128204 103018216.0 252.159698 456660.09375 280.15451 60932812.0 END IONS BEGIN IONS PEPMASS=369.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=28_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=Isoxanthoflavan-3-ol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C21H22O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,19-20,22-23,25H,9H2,1-3H3" INCHIAUX= PUBMED=14104288 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579777 SCANS=1 124.017197 2.0 137.023697 2.6 138.030807 6.4 139.040497 3.4 192.0784 5.7 203.070007 3.7 207.1017 100.0 219.065796 5.6 233.081802 7.2 235.096405 4.0 247.061203 12.4 262.084686 2.8 263.092987 3.7 283.061615 2.7 293.116699 2.3 309.112091 4.0 310.120605 2.9 325.143707 17.700001 337.108704 5.3 341.139008 82.900002 351.121094 2.5 369.133301 24.4 END IONS BEGIN IONS PEPMASS=361.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_170.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Nitrendipin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC INCHI="InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3" INCHIAUX= PUBMED=4351 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579778 SCANS=1 67.017998 928390.1875 84.044403 295298.09375 85.028397 170230.90625 99.044098 550600.125 106.065002 47339.898438 110.023399 67042.703125 113.059601 83547.898438 115.0541 67414.898438 118.041298 61933.601562 126.054901 178144.203125 128.049606 41539.0 128.061996 91202.5 134.059998 240466.703125 139.053894 72539.601562 140.061798 164482.296875 140.070496 632420.375 141.070007 81188.898438 142.049896 154200.90625 142.077499 79239.0 150.018707 148944.296875 152.034103 56253.699219 152.070496 49917.0 153.069504 50045.0 154.041 78490.0 154.086105 158512.90625 156.057205 54779.5 156.065506 62909.898438 166.086197 986056.625 167.073105 174834.296875 168.057205 539309.5 168.080795 946517.0 171.103897 153856.0 174.054901 84856.703125 176.034103 325299.5 178.049606 49149.898438 180.080902 485547.59375 181.088501 603943.375 182.059601 46532.0 182.0728 37718.800781 182.096603 614159.375 183.067993 47490.0 183.104507 607471.875 184.052307 43603.300781 184.075607 70848.796875 185.119705 54974.0 186.054993 1046551.875 194.096497 92100.898438 195.067795 157935.90625 196.0522 61042.601562 196.075897 260637.09375 196.112 60669.601562 197.047394 48420.199219 197.083496 218955.703125 197.120102 158565.796875 198.067703 39093.898438 198.0914 238368.203125 200.034302 648080.625 200.070602 62553.101562 207.067795 84315.398438 208.0755 660841.375 209.083603 2409693.75 210.076996 144906.296875 210.0914 2164744.25 211.087402 58669.898438 211.099106 1058693.75 212.070404 299185.1875 212.094406 187122.796875 213.078598 51364.199219 214.049698 347611.8125 214.086594 91004.101562 215.081406 50961.5 215.094299 93218.0 216.066101 48432.898438 217.060699 183389.09375 221.070999 47816.0 222.055298 51015.601562 223.063904 37932.0 223.086899 175415.796875 224.070496 80254.0 224.107193 51854.300781 225.065994 182017.09375 225.0784 381969.90625 226.086304 3119178.0 227.081497 1115129.0 227.093796 248852.796875 228.064804 55951.101562 228.089096 246996.796875 228.100693 42197.101562 229.097595 181983.203125 229.109497 62919.398438 232.060699 200988.796875 235.062393 57586.699219 236.070496 433401.8125 237.078293 645867.8125 238.050003 51216.199219 238.073593 427014.59375 238.107895 56541.199219 239.081604 546170.8125 240.065796 305394.5 240.0896 835249.375 240.100906 87583.703125 241.060806 536237.5 241.073395 569802.1875 242.044601 91797.703125 242.068695 167124.203125 242.0811 349732.5 243.089203 388923.5 246.076401 46733.101562 253.073196 923486.5 254.081207 2840743.75 255.076401 3231797.5 255.089203 1907061.0 256.084595 250128.796875 256.096802 152390.59375 257.069 67292.703125 257.092194 1107536.875 257.105103 83194.5 259.072113 65195.199219 265.061005 72108.398438 266.068695 168501.0 267.075897 57379.300781 267.089111 876350.8125 268.096893 1521239.75 269.068695 262233.6875 269.104614 2820089.0 270.076508 134350.90625 270.099792 64612.199219 271.071594 59445.699219 272.055298 187050.59375 273.086792 295716.59375 281.091705 65125.101562 281.105286 68680.601562 282.11261 91542.296875 283.071411 4068534.75 283.119904 406605.0 284.078888 659504.1875 284.092285 78703.398438 285.063385 470700.3125 285.123413 49327.0 287.078888 451260.8125 287.102814 170278.5 290.065613 46843.199219 297.087585 88302.601562 298.09491 1407818.375 299.079407 446913.59375 301.081512 3327518.25 301.094086 346758.90625 312.110413 451160.09375 315.097595 35791844.0 318.096588 62615.601562 329.113312 27844576.0 333.109314 62752.398438 361.139496 8097867.0 END IONS BEGIN IONS PEPMASS=321.019 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_224.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0588_Lorazepam M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O INCHI="InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)" INCHIAUX=N/A PUBMED=65999 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579779 SCANS=1 93.057297 1074436.25 128.026199 2185049.75 130.039993 230003.296875 138.010498 5844770.0 153.021393 724918.875 156.021103 294273.0 163.005707 6730092.5 166.005295 1043617.875 177.0578 190161.796875 181.016296 194750.40625 194.083893 1818468.125 205.076096 764813.6875 214.042099 241790.59375 229.052704 31139828.0 239.037003 2313120.5 240.044601 196621.59375 241.029205 442118.59375 248.003006 248309.203125 250.018799 630794.375 257.047699 544461.8125 263.013611 315213.09375 265.029388 2408221.5 274.005707 137641.40625 275.013702 106303720.0 275.998108 517170.1875 291.009003 494715.3125 292.016388 251294.59375 303.008698 33311318.0 321.019287 69756608.0 END IONS BEGIN IONS PEPMASS=338.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=29_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Californidine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C21H22NO3.ClH/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18;/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3;1H/q+1;/p-1/t18-,19-;/m0./s1" INCHIAUX= PUBMED=45266443 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579780 SCANS=1 205.062805 4.8 233.058807 3.4 235.074005 21.9 263.068695 21.1 293.077911 52.299999 338.139191 100.0 END IONS BEGIN IONS PEPMASS=200.053 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_171.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="2-Methylnaphtho(1,2-d)thiazole" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=NC2=C(S1)C=CC1=CC=CC=C21 INCHI="InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3" INCHIAUX= PUBMED=68397 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579781 SCANS=1 115.054199 6562952.5 159.026306 35541740.0 167.072495 265163.3125 168.080704 296183.0 185.029495 218584.796875 199.044998 188939.90625 200.052795 188438576.0 END IONS BEGIN IONS PEPMASS=473.365 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=30_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME="2??, 3??-dihydroxyurs-12-en-28-oic acid (corosolic acid)" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21?,22?,23?,24-,27+,28-,29-,30+/m1/s1" INCHIAUX= PUBMED=21363056 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579782 SCANS=1 95.085403 5.1 119.0886 2.9 121.103401 2.8 133.103394 5.7 145.101807 6.3 147.117798 5.5 149.130493 2.3 159.115402 4.7 161.132797 2.8 163.113205 10.5 175.151199 4.5 177.167206 12.1 187.151093 29.0 189.1642 31.1 191.1828 3.5 201.172302 2.3 203.181793 38.5 205.160599 67.099998 207.175903 11.6 213.169098 5.1 223.170807 3.3 249.185898 12.8 295.242401 4.3 313.255615 10.4 391.339691 11.8 409.349609 80.0 427.360901 8.9 437.343414 100.0 455.352386 53.200001 473.364807 6.7 END IONS BEGIN IONS PEPMASS=515.244 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_225.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Telmisartan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCC1=Nc2c(C)cc(C3=Nc4ccccc4N3C)cc2N1Cc1ccc(-c2ccccc2C(O)=O)cc1 INCHI="InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)" INCHIAUX=N/A PUBMED=91590 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579783 SCANS=1 106.065102 126789.5 133.028397 119371.203125 152.062302 438802.0 155.0858 438765.59375 165.070007 870865.375 166.078094 214749.40625 167.085693 325438.8125 183.080597 570928.875 193.065094 7670036.0 211.0755 7879185.5 260.106293 141673.09375 261.113495 1810656.5 262.121704 819812.875 274.121613 464089.1875 275.129303 2600890.5 276.137299 61392472.0 287.129211 327061.8125 288.136993 621044.375 289.145111 12149656.0 302.15271 522254.6875 303.160797 6339538.0 305.176392 5734004.0 317.176514 2332382.25 453.171387 312342.0 455.186798 637257.0 467.187195 2672325.0 471.183411 125297.703125 485.19751 930834.0 497.234192 22893862.0 515.244873 98539488.0 END IONS BEGIN IONS PEPMASS=313.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_172.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Norgestrel M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C INCHI="InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3" INCHIAUX= PUBMED=4383 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579784 SCANS=1 53.038799 281790.59375 55.054401 952812.875 57.033699 473979.59375 57.070099 256928.90625 65.038696 160301.296875 67.054298 4360423.5 69.0336 102192.203125 69.07 1329263.25 71.049301 121233.796875 77.038696 173958.796875 79.054199 5562418.0 81.0336 550718.125 81.069901 6543151.0 83.049103 8931096.0 91.054199 9231650.0 93.069901 6482979.5 95.049103 1285031.75 95.085503 5243865.0 97.064796 1181638.125 97.101196 148681.203125 103.054199 486586.0 105.069901 8639257.0 107.049103 5119221.5 107.085503 4960676.0 109.064796 22461170.0 109.101097 2323873.75 111.080498 337523.1875 115.054199 620174.125 116.062202 403484.5 117.069901 5152224.5 119.085503 6357087.5 121.064796 1675478.125 121.101196 2512833.75 123.080399 3995633.75 123.116798 2618534.25 125.096001 1368002.125 128.061905 1049939.0 129.069901 4519408.5 130.077698 715052.125 131.085495 7988082.0 133.064804 1325127.0 133.101196 7676766.5 135.080399 6687394.0 135.116806 2118458.0 137.095993 718741.125 137.132507 633875.8125 141.069794 1487219.25 142.077698 789875.375 143.085495 5126788.0 144.057098 123641.101562 144.093307 420723.5 145.064896 503488.1875 145.101196 6145683.5 147.080399 1898996.125 147.116806 2767002.75 148.088196 137565.40625 149.0961 4225430.0 149.132401 752425.0 151.111603 568509.875 153.070007 401856.09375 154.077698 153805.703125 155.085495 1977036.875 156.093506 455721.1875 157.065002 423889.09375 157.101196 5781426.5 158.108902 331820.40625 159.080399 1533453.625 159.116806 5149613.5 161.0961 2977179.0 161.132401 1065951.375 163.111694 2002248.75 163.148193 284005.3125 165.070007 457443.6875 165.127594 133079.40625 166.077698 141969.5 167.085495 1163387.625 168.093094 553221.375 169.101196 2269154.25 170.108902 389378.0 171.080399 292465.1875 171.116806 3809584.5 173.095993 812409.6875 173.132507 2001458.375 175.111801 2108933.0 175.148102 1392205.5 177.127396 333217.5 178.078506 138706.59375 179.085403 614149.125 180.093094 148374.90625 181.100998 1705492.875 182.109207 306617.8125 183.116898 3025186.0 184.124893 142286.40625 185.0961 844409.1875 185.132507 4661914.0 187.111801 1279006.125 187.148102 2411793.75 188.119507 378130.40625 189.127396 1486725.875 191.1427 277021.6875 193.101196 956470.1875 194.108994 96002.601562 195.116898 1825134.5 196.124695 125353.703125 197.0961 272374.59375 197.132599 1936605.25 198.140198 113592.601562 199.111603 768272.125 199.148193 2176691.25 201.127197 904246.3125 201.164001 536699.375 203.143097 648808.625 205.101501 149025.09375 206.109299 380249.09375 207.116699 1236644.125 208.124695 318223.90625 209.132294 1080411.125 210.140305 97312.296875 211.111801 480661.40625 211.1483 946255.875 213.127197 675958.125 213.163605 374904.0 215.143005 578447.1875 215.179306 321936.40625 217.158707 123240.296875 219.116394 289693.8125 220.124802 340074.3125 221.132401 1335052.5 222.139999 135298.203125 223.148804 614319.0 225.126907 620782.375 225.163803 1705509.5 227.142899 437044.59375 227.179398 3487520.5 229.158401 105750.398438 233.132507 308886.3125 234.140198 113188.796875 235.148102 1276723.75 236.155396 113119.703125 237.163803 2189248.0 238.135498 158291.796875 239.143402 645442.125 239.179596 379839.90625 241.158707 544160.375 243.174393 493882.6875 245.190002 11891885.0 247.148102 118866.703125 248.155899 557369.375 249.163895 907187.375 251.179794 521157.0 253.1586 441754.1875 253.195404 482238.09375 255.1745 390505.1875 266.166412 608565.875 267.1745 766405.625 267.210388 158719.5 277.19519 1750235.125 284.177002 105259.898438 295.205811 4525055.0 313.216187 92956256.0 END IONS BEGIN IONS PEPMASS=254.143 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_226.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0230_Irgarol M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1 INCHI="InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)" INCHIAUX=N/A PUBMED=39722 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579785 SCANS=1 56.049702 6958568.5 57.070099 2639201.25 58.0653 2644067.0 68.024399 2587194.5 70.0401 858560.3125 74.005898 6406301.5 81.044899 1720909.5 83.060402 39314048.0 87.026299 3486048.75 89.042 954693.375 91.032501 53266060.0 108.055702 22661518.0 114.0121 1699957.875 114.0373 4300792.0 116.027702 10971611.0 125.082199 16234383.0 127.0075 467386.59375 131.063705 518768.09375 150.077499 6646077.0 152.093201 1177219.75 156.033905 6249075.0 156.059006 12627126.0 158.0495 1767966.875 170.0495 3831645.0 171.070007 2014039.5 198.080902 446362240.0 239.120407 449444.40625 254.143494 359910464.0 END IONS BEGIN IONS PEPMASS=301.073 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=31_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=peonidin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1" INCHIAUX= PUBMED=441773 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579786 SCANS=1 201.056305 5.3 202.065002 6.5 213.053406 3.5 230.058807 11.2 257.046997 5.4 258.053711 33.200001 268.039795 5.7 285.039886 2.2 286.0495 100.0 301.072693 78.199997 END IONS BEGIN IONS PEPMASS=294.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_173.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Nonivamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCC(=O)NCC1=CC=C(O)C(OC)=C1 INCHI="InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)" INCHIAUX= PUBMED=2891 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579787 SCANS=1 57.070099 218717.90625 71.085701 314259.40625 81.069901 88727.601562 91.054298 52112.699219 94.041397 230725.09375 122.036301 923676.6875 137.059692 30740426.0 141.127396 666380.375 158.154099 342466.5 170.1539 261876.0 294.20639 505382.59375 END IONS BEGIN IONS PEPMASS=256.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_227.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0118_Dimethachlor M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C 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=N/A PUBMED=140102 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579788 SCANS=1 76.978897 3283111.25 79.054199 490376.6875 91.054199 263441.5 103.054298 336596.8125 105.069801 2912446.5 118.065002 511049.90625 119.0858 470708.09375 120.080803 422889.8125 121.064796 633315.1875 131.072906 1077199.75 131.085403 850474.625 132.080704 3669833.75 133.088699 1654857.25 144.080704 514170.6875 146.096405 1249525.25 147.104294 1069658.75 148.112 66617840.0 174.0914 708516.3125 224.083603 209240336.0 256.109802 17560662.0 END IONS BEGIN IONS PEPMASS=207.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=32_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Ibuprofen M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)" INCHIAUX= PUBMED=3672 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579789 SCANS=1 105.07 48.099998 119.085602 77.599998 161.132507 100.0 END IONS BEGIN IONS PEPMASS=200.007 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_228.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="3-bromo-N,N-dimethylaniline" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C1=CC(Br)=CC=C1 INCHI="InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3" INCHIAUX=N/A PUBMED=6051 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579790 SCANS=1 53.0387 75381.796875 77.038498 82546.898438 81.033501 22685.199219 95.049103 360515.8125 105.044701 129367.0 106.065002 110709.398438 120.080704 58029.398438 121.088501 648709.0 183.975601 899351.625 184.983398 9924511.0 200.006805 18069470.0 END IONS BEGIN IONS PEPMASS=375.172 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_174.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Cyproterone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C INCHI="InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3" INCHIAUX= PUBMED=2907 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579791 SCANS=1 55.018101 192647.09375 55.054501 190021.796875 59.049301 542676.1875 61.0285 411086.1875 67.054298 518599.90625 69.033501 249738.296875 69.07 256281.40625 71.049202 258783.0 79.054199 494690.09375 81.069901 730966.375 83.049103 628078.8125 85.064796 535478.125 87.043999 1029085.375 91.054199 735393.1875 93.069901 994426.625 95.049202 632071.375 95.085503 617716.1875 97.064796 521552.8125 99.044098 79454.898438 99.080399 172932.0 105.069901 1612391.125 107.049103 301218.0 107.085503 888890.375 109.064796 904125.3125 109.101196 397672.09375 111.080498 972079.1875 113.0597 138187.703125 115.054398 77125.601562 117.069901 575223.1875 119.085503 1424519.125 121.064796 871066.875 121.101196 684927.875 123.080498 423348.0 127.030998 148091.796875 129.069901 589816.6875 130.077606 74261.5 131.085495 885858.5 133.064896 155676.796875 133.101105 2356329.5 135.080505 350592.8125 135.116699 299902.40625 137.0961 233039.203125 139.030807 154663.203125 141.046494 85496.703125 141.069901 355453.6875 142.077499 445145.3125 143.085495 772761.625 144.056793 88401.0 144.093201 86451.703125 145.064804 720872.0 145.101105 1332579.0 146.072403 157254.5 147.080307 718373.625 147.116806 2182265.5 149.096298 273409.90625 151.111801 267338.40625 154.077698 74214.5 155.026093 173554.0 155.085403 984383.3125 156.093399 229136.5 157.041306 78692.5 157.064697 245636.0 157.101196 1069628.375 158.072495 191556.796875 159.080505 690789.8125 159.116898 631413.125 161.0961 377316.6875 161.132294 68010.796875 163.030807 80529.101562 163.111694 431921.1875 165.0466 240133.59375 165.070099 291826.6875 166.077805 72069.296875 167.025803 187263.703125 167.085495 313367.90625 168.093399 313040.09375 169.041306 229001.40625 169.064804 68032.101562 169.101105 753806.875 171.080399 586837.8125 171.117004 480517.0 172.087997 74481.703125 173.096207 351927.1875 175.111801 1086644.875 177.046494 730370.1875 177.127396 170225.203125 178.077606 79773.601562 179.025604 175446.0 179.062195 202520.09375 179.085297 327149.59375 180.093307 234946.5 181.041397 777492.375 181.077805 239158.40625 181.101196 841926.875 182.1091 238756.40625 183.057205 288734.0 183.080399 351384.3125 183.116806 1007493.375 184.088394 386790.8125 184.125 81686.703125 185.096207 1144822.5 185.132294 245785.796875 187.111893 315384.3125 189.0466 386512.8125 189.127106 262585.1875 191.025696 457736.8125 191.062103 392843.8125 191.085403 164863.5 192.093399 227398.90625 193.041397 270079.0 193.078003 149164.703125 193.101196 865996.125 194.108795 202837.703125 195.057205 276302.40625 195.080399 162753.59375 195.116898 1392105.375 196.124603 365542.5 197.096298 322863.90625 197.132599 386304.59375 199.112106 277796.3125 201.046402 196073.40625 201.126999 323294.1875 203.062103 347663.59375 203.085495 175848.5 204.093201 80018.398438 205.041397 715097.5 205.077805 214679.59375 205.101105 888888.1875 206.108994 236803.703125 207.057098 361559.09375 207.116806 1231500.875 208.088303 86803.796875 208.124496 211587.90625 209.096298 473381.59375 209.132294 815210.875 210.104004 75689.203125 210.139801 207892.203125 211.111603 481208.3125 211.147995 158825.203125 213.127502 220110.09375 215.0625 278373.09375 217.078094 274455.5 217.101105 382234.40625 218.108994 280256.8125 219.057205 3506608.0 219.116806 919658.6875 220.124603 272300.1875 221.0728 405873.6875 221.0961 308928.3125 221.132599 932637.125 222.103806 205557.40625 222.140594 136205.59375 223.111694 635280.375 223.1483 394035.1875 224.119705 185082.90625 225.127502 369882.8125 226.135406 75728.601562 227.1427 79387.796875 229.077805 210082.203125 229.101105 85046.601562 230.109207 174775.0 231.057495 140847.796875 231.093399 226848.703125 231.116898 395033.09375 232.124603 326519.1875 233.072693 206907.796875 233.132599 936646.1875 234.104004 84522.796875 234.140305 175690.90625 235.088394 161223.40625 235.111801 627631.5 235.148102 1245929.0 236.1194 346672.3125 236.155899 142030.296875 237.127594 848038.875 237.163498 459262.8125 238.135101 201071.90625 239.143005 616999.375 241.077805 228826.296875 243.093704 194176.0 243.116394 168557.59375 244.124695 209549.0 245.073105 694306.625 245.109299 242449.0 245.132401 472762.90625 246.139999 430161.8125 247.088898 87456.0 247.111694 329312.59375 247.147995 841346.5 248.119797 205586.59375 248.155701 184461.5 249.127197 671142.0 249.163696 853259.0 250.1353 371636.40625 250.171295 248224.5 251.143204 1041635.5 251.179199 526692.8125 252.150696 75271.601562 253.1586 350119.5 255.093796 311206.90625 257.109192 216924.09375 259.088196 362161.09375 259.111786 70328.398438 259.148193 392788.90625 260.155701 505097.6875 261.104309 142903.703125 261.127197 373535.0 261.163788 1145031.5 262.135406 314642.40625 262.172211 64333.398438 263.143005 2509484.0 264.151306 283160.8125 265.122803 133294.59375 265.1586 508567.6875 269.109894 189883.90625 270.139709 171733.796875 271.088593 159077.5 271.124786 140513.703125 273.10379 621713.125 273.127106 77086.898438 273.163208 84670.203125 274.112091 64425.800781 275.119598 241102.203125 275.1427 160069.59375 275.179413 658349.5 277.158691 1994559.25 278.166504 1500193.25 279.174408 3972948.75 281.108704 78211.296875 283.088715 71976.101562 285.10379 199202.5 285.163605 228820.5 287.119293 355099.1875 288.150909 199872.296875 289.134796 170238.59375 291.173798 66186.601562 293.153595 2232677.5 293.189514 823003.6875 295.169708 75997.0 296.132996 71451.796875 297.140198 238641.0 297.185303 277503.59375 299.119812 560230.625 301.134613 192642.59375 303.1745 1323281.25 306.161194 525230.875 313.135315 1685755.125 314.143005 1304698.0 315.151001 1250162.625 321.184998 7460905.5 322.192902 226258.09375 329.166809 406632.6875 331.146912 64472.0 333.161011 143621.796875 339.151215 448769.6875 339.195496 420008.5 357.161591 2844915.25 375.172211 64210540.0 END IONS BEGIN IONS PEPMASS=382.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=33_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=Celecoxib M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)" INCHIAUX= PUBMED=2662 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579792 SCANS=1 207.105194 4.1 233.108704 5.0 261.086395 2.3 262.095886 2.8 263.101013 6.6 267.079987 5.7 275.0802 3.7 281.091492 12.3 282.098297 22.700001 283.104004 13.8 286.085388 2.3 287.083496 9.6 300.088501 22.9 301.094696 21.700001 302.103088 17.299999 303.113708 23.6 342.077911 6.6 362.080597 100.0 382.041992 38.799999 END IONS BEGIN IONS PEPMASS=198.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_229.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-aminoazobenzene M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N INCHI="InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2" INCHIAUX=N/A PUBMED=31736 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579793 SCANS=1 50.015301 2441753.0 51.023102 2451050.25 53.038799 7606290.0 55.018002 922185.8125 65.038597 728252.125 77.038597 53556460.0 79.054199 818029.8125 81.033501 7734784.5 81.069901 1187767.625 91.0541 391548.90625 92.0494 2605363.5 93.057297 5392028.5 94.041298 9440026.0 95.049103 138063392.0 105.044701 58317344.0 106.041603 340976.5 106.052399 862501.875 107.049103 297316.6875 109.064796 2221980.75 110.060097 330932.8125 128.061996 438206.5 152.061996 905624.1875 153.069901 1185931.875 169.088593 633329.8125 170.0961 441352.09375 181.075607 389702.1875 196.086807 283969.5 198.102493 260740448.0 END IONS BEGIN IONS PEPMASS=221.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_175.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=9-Acetylanthracene M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12 INCHI="InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3" INCHIAUX= PUBMED=63106 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579794 SCANS=1 137.059799 28738.199219 162.054993 15639.0 177.069504 26880.099609 178.077805 2202764.5 179.085495 6353115.0 193.101196 1459820.25 202.077606 94252.0 203.085495 493737.40625 205.065094 37011.398438 221.0961 13459760.0 END IONS BEGIN IONS PEPMASS=394.177 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=34_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Erlotinib M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)" INCHIAUX= PUBMED=176870 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579795 SCANS=1 250.100601 6.1 276.077087 7.7 277.090393 3.5 278.093994 100.0 292.114014 4.0 304.110901 11.2 336.136292 32.299999 394.17749 7.4 END IONS BEGIN IONS PEPMASS=436.234 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_176.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Valsartan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O INCHI="InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1" INCHIAUX= PUBMED=54833 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579796 SCANS=1 55.054401 54581.398438 57.070099 57871.699219 67.041801 33723.5 72.080803 28013.400391 79.054199 57269.601562 80.049599 116846.796875 83.049301 34523.300781 84.080803 141422.90625 85.064796 44507.101562 98.059998 92640.203125 105.044701 44573.0 109.166199 22725.400391 115.054199 60044.101562 129.044495 88626.898438 140.049393 304073.40625 141.070099 38308.5 152.061798 184679.90625 153.069901 1232078.5 163.054092 280477.1875 165.069794 332150.90625 166.065094 108135.898438 167.066895 23822.300781 167.072998 176191.5 167.085693 48065.898438 168.068604 33689.199219 177.057907 43939.800781 178.065598 82694.5 178.077698 1375581.875 179.072998 134903.796875 179.085297 274303.3125 180.080795 4801586.5 181.064804 117122.5 181.075699 38083.0 190.065094 3943688.25 191.072998 513416.90625 192.068207 1027675.8125 192.080399 178723.796875 193.088806 333727.90625 194.059998 52343.101562 194.096497 1029904.6875 195.080704 51425.0 195.091797 22738.099609 196.075897 193633.09375 199.097595 25697.800781 205.076004 587841.8125 206.083893 2477397.0 207.091705 12386672.0 208.075699 1281928.5 209.107407 546504.125 210.0914 1684447.75 224.1073 36058.0 234.091202 28281.0 235.086594 1179751.25 235.097702 10155010.0 267.123993 530186.875 290.141296 41488.800781 291.1492 9042255.0 293.165314 29724.900391 306.171387 4014261.25 352.176788 1547093.625 362.222809 3212430.0 390.228607 99355.796875 408.228302 1192824.125 418.223785 2748983.75 436.235199 520358.09375 END IONS BEGIN IONS PEPMASS=257.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_230.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Monobenzyl phthalate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1 INCHI="InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)" INCHIAUX=N/A PUBMED=8572 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579797 SCANS=1 65.038696 731952.125 91.054298 72634248.0 149.023407 1390967.875 END IONS BEGIN IONS PEPMASS=209.045 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=35_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=Hydroxy benzyl malonic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C10H10O5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11H,5H2,(H,12,13)(H,14,15)" INCHIAUX= PUBMED=17840182 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579798 SCANS=1 59.012501 4.7 93.032997 6.6 119.048302 3.7 121.064598 21.299999 165.054596 100.0 END IONS BEGIN IONS PEPMASS=215.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_231.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="2,4-dihydroxybenzophenone" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 INCHI="InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H" INCHIAUX=N/A PUBMED=125098 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579799 SCANS=1 77.038803 61458.101562 81.0336 131129.203125 95.049301 44545.199219 105.0336 1599906.0 109.0289 13624.599609 137.023407 6662219.5 215.070496 4477923.5 END IONS BEGIN IONS PEPMASS=459.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_177.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Fluoxastrobin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 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= PUBMED=9223963 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579800 SCANS=1 63.023102 136105.90625 65.038696 1520976.75 69.9925 298883.1875 73.0196 114807.398438 73.028503 273522.1875 75.022903 383002.09375 77.038597 408667.5 78.033798 630851.625 79.041801 125551.101562 79.054199 90031.5 80.0495 117443.203125 81.0336 128286.0 86.023804 308207.09375 86.987701 107371.398438 86.999702 328958.09375 90.033798 2856325.0 91.018997 69339.0 91.041801 71459.0 91.054199 532790.625 92.025597 118945.203125 92.049599 336645.59375 93.033501 1068290.5 94.041298 95686.0 95.049202 846308.3125 96.044296 88058.101562 97.003502 77437.796875 98.999603 458609.90625 102.033699 403592.09375 104.014099 62331.101562 104.0495 1124428.375 105.0336 345903.0 105.0448 511906.6875 106.028801 1128166.625 106.052597 103475.101562 106.0653 63836.800781 107.029198 89095.203125 107.0494 104865.601562 108.044502 224368.90625 110.999802 316676.09375 111.044098 794322.625 112.007599 131815.0 113.039803 73906.703125 115.041901 75422.898438 116.037003 95305.5 117.0448 128717.101562 117.057503 255868.90625 118.0289 102626.0 118.052498 84306.5 119.036598 661096.3125 120.044403 4254808.5 121.039597 115393.601562 122.0401 842558.1875 123.0354 133948.703125 125.015503 68158.5 125.059799 130769.398438 126.010696 97590.5 128.002396 376205.40625 129.009995 1774872.875 129.0448 1550190.25 130.029007 1423588.375 130.039993 2062753.25 130.052399 112031.0 131.060501 122579.101562 132.024399 78365.5 132.029099 69839.101562 132.044403 832510.375 132.055603 224542.0 133.032394 269955.6875 133.039703 311892.6875 133.052094 68218.5 134.023895 97477.101562 134.0401 337860.40625 134.047394 97386.398438 134.060104 358892.09375 136.039505 337442.59375 138.010498 9299776.0 138.994507 662405.125 139.005707 2784218.0 140.990204 102272.796875 141.010193 91458.398438 142.040207 264675.0 143.005905 124013.796875 143.060699 74041.101562 144.031799 575692.8125 144.055695 440050.5 145.039703 4906326.0 146.023895 360818.59375 147.0354 210984.59375 147.055298 214044.90625 149.051193 75706.398438 150.035004 4427957.0 151.005707 400468.5 154.0401 546512.875 154.989594 260796.5 156.001205 108462.398438 157.039795 268241.8125 158.017105 83874.398438 159.035507 337106.3125 160.026901 411067.09375 160.043198 400564.6875 160.050507 289608.1875 161.027695 150029.796875 161.0345 1225984.875 162.035004 483897.6875 162.042496 637277.8125 162.055099 345307.5 162.994705 56328.898438 163.005798 704758.375 163.050095 652861.875 164.034195 3366507.0 165.046097 101541.101562 166.0056 333224.40625 167.037399 70911.101562 168.001205 1380878.0 168.045593 75662.796875 170.035004 999121.3125 173.0345 69702.398438 174.046295 244602.0 175.030396 1489433.875 176.038193 1217537.75 177.022705 71095.5 177.046005 128047.5 178.029999 3316814.0 179.000793 1967780.5 180.045395 79993.898438 182.035202 60076.300781 182.060806 82371.398438 183.0121 303918.09375 183.996201 1027074.6875 184.0504 78102.296875 185.034302 60651.0 186.0298 82836.398438 186.046402 225504.09375 187.030502 230107.59375 187.054703 64251.101562 188.038101 26280322.0 189.045593 374790.59375 190.041199 434842.1875 190.050003 592526.8125 191.025299 596925.3125 195.012207 77688.796875 195.056793 72152.898438 196.050201 75305.898438 198.030304 103340.796875 200.027206 58346.0 200.038101 64308.398438 201.032806 68360.101562 202.041702 408031.3125 202.052505 58344.0 203.025406 268432.5 204.033096 95671.203125 204.056702 103971.898438 204.076797 465381.3125 205.040894 1775172.0 205.060898 960834.375 207.125595 54365.398438 211.006897 88411.203125 211.990799 431921.0 213.033401 108364.0 214.006805 957181.375 214.040695 374376.5 214.061203 402423.59375 215.049393 227424.796875 216.0569 239411.296875 217.040604 71176.601562 218.036194 581754.625 220.027893 328325.90625 220.052094 91235.703125 221.035706 255406.90625 221.046097 59140.398438 221.999496 54356.199219 223.007095 435779.0 223.066696 87116.398438 223.991104 381856.09375 225.058502 219261.5 228.044205 359735.5 228.055603 70874.796875 229.028 398693.3125 229.0522 229977.703125 230.036194 2797618.25 231.020203 1188163.125 232.052399 379308.0 232.0625 87748.203125 239.036896 94318.296875 240.043701 280691.0 241.018204 104844.898438 241.0522 453660.8125 242.059998 500345.3125 243.044205 207238.796875 244.051605 450736.5 245.0224 66332.101562 245.059692 64098.199219 246.031006 2398507.5 247.051498 79503.296875 248.061707 65902.203125 250.018402 101052.0 251.061401 351420.8125 252.068893 247658.90625 255.031693 478885.8125 256.039093 57646.199219 257.046906 443333.59375 260.058411 82546.703125 261.067993 103766.0 262.054199 123140.101562 264.032288 110643.796875 266.013 1223945.5 267.032288 243736.796875 271.062714 66504.601562 272.034607 79763.898438 274.062408 828786.125 277.064697 333154.1875 278.071686 520232.90625 279.019806 66144.5 279.057098 300702.5 280.064606 408107.5 281.0672 76015.898438 286.06131 70695.398438 290.0578 251394.296875 294.066895 59202.0 299.057098 123144.398438 300.065613 122266.601562 301.072388 129140.898438 304.052094 297475.3125 304.075409 131784.5 306.067413 6322662.5 308.023102 246035.59375 312.034088 68657.796875 313.041595 194757.09375 313.072205 81118.796875 315.033203 1835809.0 318.067291 564876.1875 320.022491 131400.40625 321.054901 99185.0 321.077789 67604.296875 327.045288 83343.703125 331.062805 562798.1875 339.044189 262104.59375 340.028809 1686729.5 340.049194 113087.0 341.037598 77357.101562 342.044098 905342.375 343.040009 106982.398438 347.032715 78840.601562 349.049103 60076.601562 355.039307 130351.601562 358.039001 241424.703125 367.039703 2874404.25 368.024414 83969.898438 369.055511 97480.5 383.034393 2279758.0 385.050507 437023.6875 391.083496 95365.5 397.05069 265385.8125 427.060791 45666784.0 428.06601 83302.203125 459.086914 37330512.0 END IONS BEGIN IONS PEPMASS=210.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=36_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Tris(cyanoethyl)phosphine oxide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C9H12N3OP/c10-4-1-7-14(13,8-2-5-11)9-3-6-12/h1-3,7-9H2" INCHIAUX= PUBMED=74039 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579801 SCANS=1 54.034698 4.1 86.0158 25.5 104.027199 53.400002 157.054092 100.0 210.080597 39.799999 END IONS BEGIN IONS PEPMASS=269.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_178.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Michler's ketone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C INCHI="InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3" INCHIAUX= PUBMED=6764 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579802 SCANS=1 79.054199 10943527.0 81.033401 1825479.0 91.054199 4076991.25 92.062103 1100839.5 93.069801 4828718.5 95.049103 1077515.25 96.080704 1507990.75 103.054199 2273643.75 105.057198 7132670.5 118.065102 2791846.5 119.072701 1501886.0 120.080704 32091838.0 124.075798 1913601.0 148.0755 946204416.0 254.141998 1063638.25 269.164703 787820544.0 END IONS BEGIN IONS PEPMASS=230.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_232.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Icaridin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC(C)OC(=O)N1CCCCC1CCO INCHI="InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3" INCHIAUX=N/A PUBMED=54778 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579803 SCANS=1 56.049702 1310358.75 57.033699 539784.625 57.070099 1537758.625 67.054298 7602907.0 69.07 2132347.75 70.065201 3135610.25 71.049202 13859648.0 83.085503 528750.875 84.080803 7751883.0 93.069901 1770159.625 95.085602 22018050.0 112.112198 27630128.0 113.096199 8436155.0 128.070694 12633408.0 130.122696 434910208.0 156.102005 30431112.0 174.112595 21231846.0 186.185303 2107949.5 230.175293 14895894.0 END IONS BEGIN IONS PEPMASS=305.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=37_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Melphalan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1" INCHIAUX= PUBMED=460612 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579804 SCANS=1 246.046906 26.9 259.078888 5.1 288.056213 100.0 END IONS BEGIN IONS PEPMASS=311.039 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_179.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Diflubenzuron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 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= PUBMED=34065 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579805 SCANS=1 93.057297 32649.5 113.019798 37221.5 126.010399 53828.101562 128.026093 198764.40625 140.030594 219804.5 141.014496 13284306.0 158.041199 28235388.0 311.039307 2269448.25 END IONS BEGIN IONS PEPMASS=240.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_233.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0481_Clomazone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1(C)CON(Cc2ccccc2Cl)C1=O 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=N/A PUBMED=2268 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579806 SCANS=1 89.038498 2657412.25 98.999702 979005.5 100.075798 1634497.0 114.054802 1133849.75 125.015297 628226624.0 128.070602 8786010.0 140.026093 687243.6875 240.078598 199515376.0 END IONS BEGIN IONS PEPMASS=426.243 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=38_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Nafoxidine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3" INCHIAUX= PUBMED=4416 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579807 SCANS=1 98.096199 4.7 328.146698 6.1 355.172485 2.6 426.2435 100.0 END IONS BEGIN IONS PEPMASS=221.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_180.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=9-Acetylphenanthren M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)C1=CC2=CC=CC=C2C2=CC=CC=C12 INCHI="InChI=1S/C16H12O/c1-11(17)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-10H,1H3" INCHIAUX= PUBMED=67432 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579808 SCANS=1 81.07 2807.800049 137.059204 3932.399902 178.077194 3257.399902 179.085602 107648.296875 203.085602 24060.300781 221.096207 1926449.0 END IONS BEGIN IONS PEPMASS=318.013 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_234.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0006_Azinphos methyl M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COP(=S)(OC)SCN1N=Nc2ccccc2C1=O 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=N/A PUBMED=3825 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579809 SCANS=1 51.0233 53545.0 53.038799 329247.09375 62.0187 103170.796875 62.999599 15660.299805 77.038597 528865.625 78.033997 15130.5 78.9944 815532.875 81.0336 27798.699219 93.010002 137853.296875 94.041397 73102.601562 95.049202 1050749.875 104.0495 1315424.875 105.033501 1121831.25 105.0448 352980.6875 109.065102 15395.200195 120.044601 118024.898438 124.982101 1483448.375 130.0401 206042.703125 132.044403 4382163.5 135.044098 111817.898438 137.0056 73569.101562 142.992706 6501150.5 148.0215 111583.203125 150.055099 462002.59375 151.992706 67565.203125 154.008698 17665.900391 157.008408 576270.125 160.050705 818318.125 164.070496 130959.296875 167.016205 1071136.375 167.969803 60022.199219 170.969803 652905.875 182.993393 308758.5 260.980499 1608638.75 END IONS BEGIN IONS PEPMASS=357.148 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=39_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Methiothepin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3" INCHIAUX= PUBMED=4106 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579810 SCANS=1 209.043396 7.1 210.051407 35.900002 224.066605 11.6 242.023804 6.1 257.046509 100.0 END IONS BEGIN IONS PEPMASS=552.191 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_181.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Bosentan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1 INCHI="InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)" INCHIAUX= PUBMED=94651 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579811 SCANS=1 51.023201 78166.898438 52.018398 197292.796875 53.038799 305193.09375 57.070099 474338.6875 65.038696 175882.09375 67.054298 492575.6875 69.0448 268686.0 77.038597 637359.625 78.046402 225511.90625 79.029297 195578.09375 79.054298 218863.09375 80.0131 1351404.25 80.036903 2713577.5 81.044701 627109.375 91.054199 2298760.75 93.069901 353944.8125 94.041199 76870.0 95.049202 6595855.0 97.039597 5773802.5 104.0494 82018.601562 105.044701 524197.59375 105.057198 263206.90625 105.069901 2363605.5 106.039902 14188219.0 107.047798 556412.5 108.056999 2560366.0 109.0522 961323.8125 109.064697 207929.5 112.026703 500819.09375 117.057297 255219.203125 118.041397 93879.796875 118.052498 251347.40625 118.077698 97201.203125 119.047798 85596.796875 119.060402 596060.0 120.044403 1736203.125 121.028397 186742.90625 121.064796 1304430.875 122.058701 4748789.5 123.043999 2770651.25 123.066498 7595768.5 124.050499 4496932.0 125.034698 417295.1875 131.060394 445470.0 131.085495 323198.5 132.044403 321977.8125 132.0681 1349639.125 133.0522 2148654.5 133.101303 281321.59375 134.035004 87134.398438 134.059799 1264330.5 135.044006 2736492.25 135.055298 283337.8125 135.066498 1953564.125 136.074402 223170.0 143.036194 99454.203125 144.044296 461677.1875 147.055206 2778796.25 147.066498 4146313.0 148.061707 324387.6875 148.074295 307387.0 149.045807 6310405.5 149.069702 1207416.25 150.053604 1811473.625 150.066193 899593.0 151.111694 837833.5 159.080505 110354.601562 160.063202 177812.09375 161.046906 201329.0 161.069794 430777.5 161.1073 3522381.75 162.053604 629780.5 163.0504 92512.101562 163.061707 109692.5 164.034195 87621.203125 171.054901 207214.40625 172.039398 95617.0 174.040802 79414.898438 174.077499 326891.5 175.061401 7512806.5 175.085205 976244.625 176.056702 875344.125 176.069305 269574.1875 177.040695 765754.8125 177.065598 229802.40625 181.067993 233406.09375 185.045807 240480.703125 187.050201 92611.101562 188.056595 108668.898438 189.064606 925064.5 190.0495 222627.40625 190.072403 875496.5 191.056595 327136.0 197.063202 1397333.5 197.082199 444513.3125 202.072296 74138408.0 203.056305 1740699.625 203.080002 3496128.75 204.051605 753181.625 204.064194 254332.59375 204.087494 104616.203125 205.059006 718271.8125 220.074005 286505.8125 221.081802 264237.09375 224.092697 611534.5 225.076797 231355.296875 232.082993 75762.0 236.093002 193220.90625 237.077103 76585.101562 237.101105 641577.875 238.085098 84899.796875 239.092499 85322.101562 241.089096 1358994.125 248.092896 402384.8125 249.077103 89805.203125 251.093094 190894.296875 252.087997 799334.1875 254.103806 255845.703125 255.111496 1319630.875 264.088013 1506872.5 265.095795 248585.09375 268.095795 79319.296875 276.065186 404169.59375 276.088013 1580260.375 279.075195 1080349.5 280.082886 35048672.0 282.098602 278184.6875 283.106506 669586.125 292.083008 673560.875 293.090393 599543.625 294.098511 2293824.0 306.098602 107477.296875 310.093597 855718.875 311.101288 8212976.5 312.109009 949415.875 324.109192 1119602.125 338.124786 289113.90625 400.144714 370725.90625 508.165588 2845298.5 552.191406 63008944.0 END IONS BEGIN IONS PEPMASS=255.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_235.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0174_Ketoprofen M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1 INCHI="InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" INCHIAUX=N/A PUBMED=4933 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579812 SCANS=1 51.022999 207473.40625 53.038799 275312.8125 77.038498 2371316.75 79.054199 146332.203125 81.033501 159933.09375 91.054001 176312.40625 93.069801 514278.40625 94.041199 271444.59375 95.049103 3788985.5 103.0541 2548343.75 105.033401 68080400.0 107.049004 95468.796875 121.064697 899906.8125 131.048996 3147703.25 149.059296 165715.296875 165.069595 254052.203125 166.077393 371677.09375 177.054504 9068017.0 179.085297 73863.898438 181.100906 364251.90625 191.085297 347867.1875 194.072495 6695585.0 209.095901 71452656.0 255.101303 24129352.0 END IONS BEGIN IONS PEPMASS=227.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=40_MSMS.mgf SEQ=*..* IONMODE=Negative ORGANISM=CASMI NAME=Bisphenol A M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3" INCHIAUX= PUBMED=6623 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579813 SCANS=1 133.067902 10.3 211.076904 7.7 212.084702 29.799999 227.108093 100.0 END IONS BEGIN IONS PEPMASS=218.013 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_236.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2356_Propanil M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC(=O)Nc1ccc(Cl)c(Cl)c1 INCHI="InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)" INCHIAUX=N/A PUBMED=9502 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579814 SCANS=1 57.0336 794258.3125 126.010498 15688.299805 127.018303 5178661.5 161.987106 12489942.0 200.003006 24243.900391 218.013397 11348171.0 END IONS BEGIN IONS PEPMASS=382.083 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_182.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Celecoxib M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F INCHI="InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)" INCHIAUX= PUBMED=2562 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579815 SCANS=1 65.038696 95899.5 79.980103 426149.1875 91.054199 463277.8125 105.069901 122449.601562 108.044296 113594.601562 109.028397 96342.203125 115.054298 620785.0 116.062103 466680.5 117.057297 92863.296875 117.069901 1034741.0 118.065201 431804.0 130.065094 167300.703125 131.072998 416296.1875 138.984695 95618.203125 153.050995 235999.90625 160.055695 161515.703125 165.038406 671168.375 166.046204 148654.703125 180.061996 410875.40625 182.041306 92588.601562 184.017593 311349.3125 184.036606 261688.203125 185.0448 321741.59375 187.047806 144332.90625 193.088699 247427.5 201.063507 152348.40625 204.0811 91191.101562 205.088806 94565.0 206.096497 530989.8125 207.104202 1376866.375 208.112198 285327.8125 221.019104 334613.5 231.091599 340510.90625 232.099503 411582.09375 233.1073 1497652.125 235.078003 186916.5 236.086502 222451.59375 242.083694 152710.40625 243.091797 130523.0 247.066696 249162.703125 254.077606 187521.59375 255.072693 384390.8125 255.0858 116782.796875 256.093201 114877.203125 260.073914 106769.101562 261.082214 990051.3125 262.089996 694923.625 263.0979 1429620.5 267.072906 1820501.375 272.061707 191667.296875 273.068298 153629.09375 275.07901 629128.875 279.092407 188433.203125 280.081085 261876.40625 281.088593 4154502.0 282.096405 5616806.0 283.104187 2573197.75 286.071991 159625.09375 287.07901 1691292.125 294.079407 132877.296875 299.098694 167841.203125 300.087097 3876238.5 301.094788 4649234.0 302.102509 3657212.75 303.110413 5868384.5 310.064606 97213.101562 311.07251 189671.5 312.070892 109057.398438 313.113892 164432.59375 314.085999 637244.1875 314.122986 195175.796875 315.129791 282540.0 317.090088 387380.1875 332.076691 2244467.25 334.092285 322257.90625 342.070892 860683.625 362.076996 14087704.0 365.056702 105980.796875 382.083191 82316456.0 END IONS BEGIN IONS PEPMASS=523.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=41_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Brodifacoum M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2" INCHIAUX= PUBMED=54680676 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579816 SCANS=1 107.051102 3.0 121.028099 2.4 165.071793 11.3 175.040894 11.1 178.079605 40.099998 189.055099 9.6 291.099396 14.5 335.046112 100.0 419.025787 2.0 523.093018 7.5 END IONS BEGIN IONS PEPMASS=249.019 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_237.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0201_Linuron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 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=N/A PUBMED=11989 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579817 SCANS=1 58.028999 68770.0 60.044601 8640550.0 62.0602 12086493.0 88.039299 2414431.25 106.049896 823792.125 120.065498 533545.1875 123.994797 1159357.75 125.002701 3605015.25 127.018501 146418.90625 132.960602 9492197.0 140.026306 80264.601562 142.0056 200813.5 147.055298 139376.40625 153.021393 3471180.5 154.029007 375174.8125 157.029099 65108.699219 159.971603 63518448.0 160.979401 13972533.0 165.0215 576389.625 167.000702 137312.5 174.995102 225868.40625 176.974396 74312.203125 181.016296 2464396.75 182.024094 48823924.0 187.9664 851894.5 188.998306 64708.199219 191.998001 518622.0 216.993103 4019661.0 218.001007 1541031.875 249.019302 43899528.0 END IONS BEGIN IONS PEPMASS=313.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_183.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Dydrogesterone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C INCHI="InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1" INCHIAUX= PUBMED=8699 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579818 SCANS=1 55.018002 86689.703125 55.054401 286141.90625 59.049301 43933.898438 67.054298 570290.8125 69.07 307378.59375 71.049202 1160546.5 79.054199 694869.625 81.069901 1181886.25 83.049202 1158476.5 83.085503 90667.5 85.064796 3157208.0 91.054199 576254.1875 93.069901 1346709.125 95.085503 2212491.5 97.064796 3108168.75 99.044098 458764.6875 99.080498 67068.296875 105.069901 1407704.625 107.049103 473838.1875 107.085503 1270526.375 109.064796 1177354.375 109.101196 997714.625 111.080399 326265.40625 113.059601 58255.398438 113.0961 229512.0 117.069901 341416.5 119.085602 1551085.75 121.064796 1273159.375 121.101303 766846.8125 123.080498 941916.625 123.116798 147007.90625 125.096001 136589.59375 127.0755 416961.90625 128.061905 61245.5 129.069901 587900.875 131.085495 1806096.125 133.064804 582120.625 133.101196 1672455.375 135.080505 333531.6875 135.116806 812713.625 137.095993 488610.0 141.069794 219672.703125 142.077698 285472.8125 143.085495 1539718.75 144.093094 51895.101562 145.064896 145381.203125 145.101196 1887639.625 147.080399 989468.375 147.116806 885533.625 149.0961 998337.125 149.132706 220181.40625 151.111893 319650.5 153.069107 57271.699219 155.085495 1424611.375 156.093201 204096.0 157.101196 2350665.0 158.072906 54879.5 159.080505 385685.1875 159.116898 2366790.0 160.087997 44273.199219 161.0961 1737709.0 161.132401 325104.59375 162.103897 81496.296875 163.111694 1528335.375 165.069794 61749.5 166.077805 137928.90625 167.085602 207579.203125 168.093002 73583.601562 169.101196 1295717.375 170.109207 42520.5 171.080399 1086576.0 171.116806 2016573.25 173.0961 2780685.25 173.132599 786822.625 175.111801 2087853.0 175.148407 218331.59375 177.127396 937302.1875 179.085602 80612.601562 180.092896 42275.101562 181.101105 780132.875 182.108902 186373.296875 183.116898 1437245.0 184.124496 75689.203125 185.095795 296168.1875 185.132507 975035.5 187.111603 644309.6875 187.148193 867966.375 189.127396 678264.125 189.163498 59286.800781 191.143097 153359.40625 192.093002 70184.203125 193.101196 248081.90625 194.108902 46684.800781 195.116806 1307349.5 195.125107 65737.398438 196.124298 261098.703125 197.095993 84892.101562 197.132507 1589455.375 198.139999 46257.601562 199.111801 1689819.625 199.1483 641812.625 201.127502 748590.375 201.163803 190418.5 203.143204 211051.296875 206.108597 85442.203125 207.116806 498847.40625 207.138702 41958.300781 208.124496 63480.601562 209.132401 755317.625 210.140198 217919.59375 211.111694 582404.375 211.148102 2445864.75 212.119797 65450.601562 213.127304 783180.875 213.163696 607051.625 214.135406 69651.703125 215.143295 482789.8125 215.179504 307822.6875 217.158493 269762.3125 220.125 45881.601562 221.132599 966035.0 222.140396 196180.796875 223.148193 235147.0 224.119995 65140.898438 225.127396 1096703.875 225.163803 1185446.625 227.143005 522903.1875 227.179306 210726.59375 228.151001 138798.5 229.158798 2093319.0 231.1745 262611.1875 234.140503 45092.5 235.148102 613893.8125 237.163696 1603433.125 239.143097 1580676.75 240.151093 59693.398438 241.158401 45014.800781 243.1745 486478.3125 245.190598 67976.796875 248.155197 48885.5 249.163803 342610.1875 251.179504 979962.875 252.186996 288229.1875 253.158997 432046.0 253.195099 2715349.75 255.174194 1770838.5 265.159698 64338.898438 267.174591 466905.09375 267.210693 326371.6875 269.190094 1741838.0 271.205688 1383583.75 277.19519 1938789.0 280.181793 46981.5 285.220703 50518.199219 295.205811 11909144.0 298.19281 69042.796875 313.216187 41844616.0 END IONS BEGIN IONS PEPMASS=309.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=42_MSMS.mgf SEQ=*..* IONMODE=Positive ORGANISM=CASMI NAME=Phenylbutazone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N/A INCHI="InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3" INCHIAUX= PUBMED=4781 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579819 SCANS=1 120.045403 10.0 132.046799 3.4 146.061996 4.3 160.112106 7.0 162.130005 6.4 188.107498 37.400002 190.123795 25.299999 211.086807 31.4 216.104599 7.5 253.098099 3.3 263.15451 3.1 309.1604 100.0 END IONS BEGIN IONS PEPMASS=345.242 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_184.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Medroxyprogesterone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1CC2C3CCC(O)(C(C)=O)C3(C)CCC2C2(C)CCC(=O)C=C12 INCHI="InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3" INCHIAUX= PUBMED=471209 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579820 SCANS=1 55.018002 285527.40625 55.054401 412595.6875 67.054298 1894711.875 69.033501 142377.796875 69.07 880729.625 77.038696 171688.40625 79.054199 1455671.625 81.069901 1735839.0 83.049103 3144332.25 85.064697 290655.40625 87.043999 424548.8125 91.054199 882107.8125 93.069801 2827761.75 95.049103 808775.1875 95.085503 3844034.0 97.064796 48537320.0 99.080299 365045.5 105.069801 2476091.5 107.085503 2378087.0 109.064697 1337175.75 109.101097 1119122.25 111.080498 829248.875 117.069801 477805.90625 119.085503 2987496.5 121.064697 544261.875 121.101196 1852472.0 123.080399 109552400.0 125.096199 154274.296875 129.069504 285043.09375 131.085495 1479777.0 133.101105 2269691.5 135.080307 1174845.0 135.116806 861198.1875 137.095993 5774269.5 143.085403 1178125.25 145.101105 2918121.75 147.080307 309562.8125 147.116699 2459613.0 149.096207 885657.625 149.132507 542928.1875 151.111694 400014.09375 155.085602 394600.90625 157.101105 1327104.0 159.116806 1911147.125 161.0961 770510.8125 161.132401 1743784.0 163.111694 1610488.25 163.148102 306965.8125 165.127396 151979.59375 169.101196 744534.6875 171.116699 1840016.75 173.132401 3378771.5 175.111801 1243169.0 175.148102 1898918.75 177.127304 1647218.0 183.116806 838298.375 185.095901 162708.0 185.132507 1835103.625 187.111893 728652.625 187.147995 1665943.25 189.127304 1509377.75 189.163696 591506.5 191.143097 1335402.25 195.116806 434073.59375 197.132294 1475848.0 199.148102 1602808.875 201.163803 433454.0 203.142807 1057714.625 203.179504 144110.5 205.158707 1469308.75 207.117798 127090.703125 209.132294 421936.09375 211.148193 1127381.125 213.127106 428225.6875 213.163498 816288.125 214.135101 995338.8125 215.143097 1804416.25 217.158905 778209.625 221.132401 149377.796875 223.147598 364982.5 225.164001 1081005.25 227.143097 167002.90625 227.179398 1333656.375 229.158997 562694.375 231.174301 517100.6875 235.148407 161301.5 237.163696 404119.1875 239.142593 821924.0 239.179398 490865.59375 241.1577 171497.0 241.195404 128341.898438 243.174301 388554.8125 245.189697 351389.0 251.179703 1023729.0 253.1586 286576.1875 255.174103 333989.5 257.153503 2606349.75 257.190002 366294.5 259.205811 302308.5 265.194885 305468.59375 266.202789 407577.8125 267.174103 284635.3125 267.210602 3423095.0 269.189697 1021098.1875 271.205597 131349.90625 273.184296 152308.796875 275.164093 1924698.375 281.227112 162743.203125 283.206085 822620.625 284.213287 698451.0 285.221405 2744336.5 287.200195 248167.703125 291.210907 753098.625 299.237396 335783.3125 303.231812 354226.40625 309.221313 2805859.0 327.231903 4376427.5 345.242401 126418304.0 END IONS BEGIN IONS PEPMASS=182.009 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_238.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0369_2-(Methylthio)benzothiazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CSC1=NC2=CC=CC=C2S1 INCHI="InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3" INCHIAUX=N/A PUBMED=1302 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579822 SCANS=1 109.010498 166779.0 135.013702 705946.125 136.021606 269312.3125 166.985794 16001314.0 182.009201 79143616.0 END IONS BEGIN IONS PEPMASS=494.151 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_185.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Glibenclamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1 INCHI="InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" INCHIAUX= PUBMED=3368 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579823 SCANS=1 53.038799 38327.398438 55.054401 82024.398438 77.038696 79265.398438 79.054298 29735.800781 83.085602 229041.796875 91.054199 141295.296875 95.049103 115103.5 100.112099 944146.375 103.054199 512128.40625 105.069901 449198.8125 107.049103 302940.6875 113.015198 226906.40625 119.049202 397442.09375 120.057098 40454.199219 121.064796 212167.296875 125.986603 206452.09375 129.010101 82817.101562 131.060394 473611.3125 134.036102 129398.796875 134.096405 234689.796875 138.022995 97850.601562 139.0056 155202.5 139.030899 30897.800781 141.010101 114515.796875 153.981506 32821.601562 154.9897 91595.601562 165.070007 40054.898438 166.026001 34019.699219 166.032303 36489.601562 167.016098 548787.8125 168.020996 207521.203125 169.005096 27879938.0 171.992096 93613.601562 195.080505 109820.703125 196.088501 36296.601562 198.031998 405757.1875 208.088303 124073.296875 209.096207 88054.601562 210.103806 282312.09375 217.041107 65797.398438 224.082901 66871.203125 244.052597 83806.898438 245.036102 66424.601562 245.073502 93256.796875 245.998703 71274.398438 259.052094 1250251.375 262.062988 313586.40625 271.052185 28346.199219 288.078613 587376.1875 303.065613 38598.300781 304.073608 2927882.25 352.041595 137838.296875 369.067291 18364930.0 370.051086 140984.296875 395.046509 1174510.0 494.152191 231787.796875 END IONS BEGIN IONS PEPMASS=231.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_239.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0001_Naproxen M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COc1ccc2cc(ccc2c1)C(C)C(O)=O INCHI="InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)" INCHIAUX=N/A PUBMED=3749 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579825 SCANS=1 56.049599 46872.800781 115.054001 92062.5 128.061905 54569.601562 129.069794 122921.101562 141.069794 45905.800781 142.077606 121788.601562 143.049194 35895.601562 152.061707 66224.796875 153.069794 935885.5 154.077606 1059100.0 155.085403 807920.8125 156.0569 111661.0 157.064804 95402.398438 158.072601 623676.875 169.064606 157007.90625 170.072495 3471907.75 171.080307 63441.898438 181.076202 74859.296875 184.088196 43948.398438 185.095993 25466526.0 189.102005 117285.703125 201.102295 31823.0 231.101593 1748290.875 END IONS BEGIN IONS PEPMASS=306.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_186.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Pirimiphos-methyl M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 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= PUBMED=31773 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579826 SCANS=1 62.0186 676013.1875 67.029099 47250576.0 68.049599 1721332.875 70.065201 2009653.5 78.994301 4870729.0 84.044197 1413423.375 88.0215 1468719.375 95.060402 63259796.0 99.091698 1279289.25 100.0215 4264937.5 108.055603 181890736.0 109.075996 18218098.0 116.052803 1859600.0 119.060402 2366477.5 121.063301 652995.1875 123.091599 9886106.0 124.982002 13423842.0 127.015404 6132583.0 136.086899 52340872.0 140.081696 846243.0 142.992599 29179498.0 150.031494 787508.1875 151.026703 6633070.5 157.008102 3758085.25 164.118195 218524672.0 168.059204 752132.8125 168.113205 4795801.5 179.057999 8312493.0 184.090195 839879.3125 196.144394 7594339.5 197.098801 1445972.0 207.089294 14443667.0 208.019302 1225173.0 218.015198 1299036.375 223.066193 1119160.5 233.014496 5741349.5 236.025497 2141292.75 246.046097 9194003.0 247.120102 1194134.25 250.041107 4861444.0 264.055908 1397752.75 274.077301 15059858.0 278.072296 33634400.0 304.088013 629104.625 306.103485 627351360.0 END IONS BEGIN IONS PEPMASS=429.24 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_240.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Irbesartan M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1 INCHI="InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" INCHIAUX=N/A PUBMED=688020 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579827 SCANS=1 67.054398 823007.125 79.054298 2027077.875 80.0495 1770439.25 84.080803 19236720.0 95.049301 930060.375 112.075897 966173.6875 129.044907 868781.375 140.049393 737549.625 152.062103 1365384.375 153.070007 2925483.25 165.069794 1515979.75 166.077805 505885.3125 167.072906 1013241.1875 167.154297 5464573.5 169.064804 264651.59375 178.065308 2745278.5 179.060394 571882.1875 179.072998 3527173.0 180.080902 35641376.0 181.076294 248808.203125 190.065201 5367533.5 191.072906 833385.8125 192.068298 7149816.5 192.080902 12767202.0 194.059998 1388797.75 195.149399 37357208.0 196.075806 4962374.5 205.076202 10660816.0 206.084106 32023200.0 207.091797 239922032.0 208.075806 2515930.75 235.098007 2461677.25 386.223114 7685096.5 401.233887 5365959.5 429.240204 175167856.0 END IONS BEGIN IONS PEPMASS=204.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_241.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0462_Crotamiton M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCN(C(=O)\C=C\C)c1ccccc1C INCHI="InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+" INCHIAUX=N/A PUBMED=91744 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579829 SCANS=1 68.0495 20158196.0 69.0336 171061152.0 71.085602 809422.8125 91.054199 4714855.5 96.080803 23905926.0 97.064796 2612952.25 105.069801 1314359.125 106.065102 7586802.5 107.072899 2831386.75 108.080803 11729935.0 109.064796 1344779.75 116.0495 809602.1875 118.065102 699656.125 121.0886 3983625.25 130.065201 603636.375 134.059998 50070988.0 134.096405 9299407.0 136.112 72889832.0 146.096298 572493.1875 148.112 631848.6875 158.096405 7721439.0 161.083206 767177.625 162.091293 15540649.0 162.127808 1057614.625 176.106903 3201472.5 176.143295 1016816.625 186.127594 1649185.0 204.138306 554218624.0 END IONS BEGIN IONS PEPMASS=302.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_187.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Fenoxycarb M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 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= PUBMED=46739 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579830 SCANS=1 66.046501 123799.898438 70.028801 1016973.1875 88.039299 49919984.0 91.054298 64141.398438 94.041397 422804.3125 107.049202 164125.40625 116.070702 24695512.0 118.041397 146271.40625 119.049301 111034.0 120.056999 277533.1875 129.069901 166054.796875 134.036194 104726.203125 141.069794 135717.0 163.062897 331908.1875 167.085495 109404.703125 169.064804 115087.601562 177.070007 51219.300781 183.080795 277099.40625 185.059799 180230.0 186.067505 326883.5 187.075607 136400.0 195.080505 150288.90625 211.075195 367836.59375 213.054596 491379.59375 213.091003 165627.296875 230.117798 57042.898438 238.086304 113960.0 256.096893 5717609.0 302.138885 3690388.0 END IONS BEGIN IONS PEPMASS=385.237 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_188.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Megestrol-17-acetate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI="InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1" INCHIAUX= PUBMED=11192 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579832 SCANS=1 55.054501 110394.796875 57.07 136325.40625 59.049301 400621.8125 67.054298 513737.6875 69.069901 169240.59375 71.049202 122728.601562 79.054298 530705.375 81.069901 1051657.75 83.049103 2042722.75 85.064796 674615.1875 91.054298 453134.8125 93.069901 1240602.375 95.085503 1024098.875 97.064796 3209771.25 99.080399 870126.375 105.069901 1290524.125 107.085503 1577140.875 109.064796 432346.40625 109.101196 1435941.75 111.080399 498009.5 113.059799 132205.40625 117.069801 441098.3125 119.085503 1484121.125 121.064796 1885397.75 121.101303 1089497.75 123.080498 621390.8125 123.1166 138955.40625 128.061707 115582.398438 129.069595 590572.125 131.085495 996633.8125 133.101105 3729363.25 135.080597 814795.0 135.116699 510311.09375 137.0961 794246.125 141.070007 109653.296875 142.077698 521030.6875 143.085297 992622.625 145.101105 2456297.0 147.080597 635163.625 147.116806 1415386.625 149.0961 815895.1875 151.111801 845782.875 155.085495 1082382.625 156.093399 329449.1875 157.101196 2838247.75 159.080093 518245.8125 159.116806 1673299.5 161.0961 3375403.75 161.132401 289951.0 162.103699 154409.90625 163.111694 587468.625 165.127304 127809.898438 167.085297 372671.1875 168.093399 175664.703125 169.101105 3444067.25 171.080505 425885.8125 171.116699 2921276.75 173.0961 2333456.25 173.132401 1225650.375 174.104095 167458.796875 175.111694 6828967.0 177.127106 181862.703125 179.085297 576097.3125 180.093399 150394.40625 181.101196 1009479.875 182.1091 295575.5 183.116806 6470991.5 185.096207 902521.875 185.132401 1505867.875 187.111694 6198518.5 187.147995 371635.5 188.120102 264348.0 189.127304 1595045.5 193.100998 987150.875 194.108994 764557.125 195.116806 1862237.125 196.124496 461688.5 197.132507 3441958.5 198.140198 2504477.5 199.111496 167458.90625 199.148193 1743015.375 200.155899 170868.703125 201.127304 497933.1875 201.163406 154951.296875 206.109299 127176.0 207.116699 1129338.25 208.124496 915014.375 209.132401 14467236.0 210.140198 1236245.5 211.111694 445638.59375 211.148102 6195341.5 212.155807 321971.90625 213.127197 794735.625 213.163696 633567.1875 215.143295 875693.3125 219.116898 551777.375 220.124695 106170.101562 221.132706 1067768.875 222.139893 799576.1875 223.148102 7272616.0 224.155899 33060008.0 225.126907 585309.375 225.163696 8377244.0 227.143005 180806.0 229.158997 358012.59375 231.138397 183534.5 232.125 129353.703125 233.132401 288450.40625 234.140503 1747027.625 235.148102 1067036.625 236.156204 168762.40625 237.126999 580614.1875 237.163696 2230460.0 239.142899 1329695.0 239.178894 685457.125 241.158707 3536544.5 243.174301 743777.6875 245.132202 128666.398438 247.148102 989185.5 248.156097 173534.5 249.163696 5421206.0 250.171295 578640.6875 251.143005 699782.375 252.151306 354711.1875 253.1586 660894.8125 255.174301 4378139.0 260.156189 128500.796875 263.179504 1823606.125 264.187286 826143.125 265.158905 1669578.375 265.195099 12760440.0 266.166809 269253.09375 267.174286 41568532.0 274.1716 120293.703125 281.190002 4625890.0 282.197815 14629504.0 283.205688 4508502.0 289.194885 1406899.5 292.181885 149623.90625 295.169891 134941.0 307.205688 5433808.5 310.192993 430271.09375 323.200806 167490.203125 325.216187 54950388.0 385.237305 103368080.0 END IONS BEGIN IONS PEPMASS=276.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_242.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0092_Dimethenamid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI="InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3" INCHIAUX=N/A PUBMED=16248 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579833 SCANS=1 56.049702 458056.40625 58.995201 1039637.625 73.064796 6859818.5 76.978897 4051163.25 93.069901 1370790.25 94.065102 465599.6875 95.072998 1313964.375 99.026398 774658.5 107.085602 467578.6875 108.080803 1675313.0 111.026299 28518442.0 112.033997 755842.3125 113.041901 1483700.5 114.037201 566286.375 116.026299 1243867.5 117.069901 911915.375 120.080803 790020.5 122.096397 582218.875 124.033997 942869.8125 125.041901 2829265.75 126.037201 8372657.5 127.021301 1220062.75 127.044998 725037.8125 127.057602 1574357.125 128.052795 3084541.5 129.037003 1397601.375 133.088593 565661.625 134.096405 1933605.875 135.104202 4879508.0 137.029495 1184621.25 138.037094 4053085.75 139.057495 573686.0 140.052795 1257590.875 141.073196 521889.3125 149.042007 495865.59375 150.037201 2868765.0 151.044907 802599.8125 151.057602 8518532.0 152.016403 1674580.5 152.052795 5961555.0 153.024307 3738165.25 153.060699 1310058.0 154.032196 843583.625 166.032196 2017049.0 166.068497 2450289.75 167.076294 8150389.5 168.084198 112347136.0 174.013702 572814.8125 186.013901 6750033.0 202.008804 1414602.125 203.016602 3794343.0 204.024597 2410602.25 244.055801 435716000.0 276.082092 52765740.0 END IONS BEGIN IONS PEPMASS=368.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_189.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Picoxystrobin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F 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" INCHIAUX= PUBMED=26469327 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579835 SCANS=1 91.054298 969919.625 102.046402 461105.3125 103.054298 458665.09375 115.054298 5749381.0 117.069901 9052673.0 129.069901 464573.0 130.041397 1203585.125 131.049194 595898.125 131.085495 464042.1875 145.064804 87365488.0 146.0728 1275061.625 147.080505 167179.0 162.995499 99836.203125 173.059799 1456225.875 177.091095 1528212.5 190.063095 114744.898438 205.085999 35562592.0 END IONS BEGIN IONS PEPMASS=226.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_243.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0484_Methiocarb M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNC(=O)Oc1cc(C)c(SC)c(C)c1 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=N/A PUBMED=3016 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579836 SCANS=1 53.038799 336464.1875 67.054398 83133.0 77.038498 818147.1875 79.0541 150179.0 91.054199 4205415.5 93.069901 8579418.0 95.049202 1201635.625 95.085503 191422.703125 103.0541 154932.59375 105.0448 362659.59375 107.049103 1405719.75 109.065002 100917.0 121.064796 82437304.0 122.072601 20691862.0 123.080498 1039945.125 139.075302 237274.703125 141.073395 337832.1875 153.037003 648829.1875 153.091003 1367759.375 154.044601 1017839.875 169.0681 76492496.0 226.0896 463539.1875 END IONS BEGIN IONS PEPMASS=559.26 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_190.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Atorvastatin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1 INCHI="InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1" INCHIAUX= PUBMED=54810 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579838 SCANS=1 53.038799 52011.0 55.054401 137492.296875 57.0336 29261.400391 59.049301 49533.800781 65.038696 38952.800781 71.012901 152745.0 71.049202 97880.796875 77.038597 46675.601562 79.054199 625669.625 83.049103 493040.09375 85.064796 23572.099609 89.0233 170638.203125 91.054298 35724.898438 92.0495 601248.6875 95.049103 196925.5 97.028397 109519.5 97.064697 87659.101562 99.080498 41984.101562 101.0597 325379.1875 104.0494 88785.101562 105.07 23067.800781 107.049004 83864.601562 109.044701 116953.398438 115.054298 181164.296875 117.057404 79437.898438 120.044403 536960.5 122.039902 144098.796875 125.059799 97284.796875 128.061996 35359.898438 129.070007 179763.40625 132.044296 47545.699219 133.044693 218292.09375 135.047699 43022.0 147.060303 44423.699219 154.065094 49624.199219 167.072693 24493.300781 172.055496 33431.800781 179.085693 34403.699219 180.080399 27914.199219 185.076508 73493.601562 197.0961 26782.099609 198.070999 23749.199219 203.085495 172236.90625 209.076202 328717.5 215.085403 27527.099609 218.096802 30352.300781 221.075897 86137.101562 222.084503 30065.900391 223.091705 165303.90625 223.100998 22313.900391 230.096298 356704.6875 233.076096 833550.125 234.084 39110.398438 235.079102 417444.09375 236.087097 90606.296875 237.094696 373723.8125 238.1026 1676439.75 242.096893 24251.800781 248.087097 1078958.0 249.094803 2072166.25 250.102707 21213996.0 251.110001 117564.5 252.118393 670224.625 256.07489 25119.599609 259.092896 69900.203125 261.094696 276979.90625 262.102814 1244493.75 263.110504 86870.796875 264.081909 382204.1875 264.118103 453477.09375 264.13089 24659.699219 274.102386 253440.90625 275.110504 265591.8125 275.122803 30932.400391 276.082886 775685.0 276.118408 8344824.5 277.088501 26037.0 277.126312 415460.5 278.097198 130350.203125 278.134094 174905.0 279.141815 296990.8125 280.149689 613143.1875 287.109497 35306.601562 288.118408 340864.5 289.125793 153545.296875 290.134186 514663.09375 291.142303 23434.400391 292.149597 7249022.5 294.09259 99216.898438 294.128815 126595.796875 294.165314 1051017.0 300.118591 110881.5 301.125793 82074.101562 302.097504 309733.59375 302.133911 1167992.5 303.105408 26650.099609 303.141602 145468.203125 304.114105 37189.199219 304.149506 101851.398438 306.128998 642185.8125 308.145386 27263.0 316.11261 21416.300781 316.149414 332678.0 318.128906 319506.3125 318.165314 1210724.25 320.108093 160714.59375 320.144592 779551.5 326.134888 23086.800781 334.123291 43785.699219 334.197205 35643.300781 336.139191 49136.699219 336.175903 300862.3125 342.129395 98883.203125 344.144287 433050.40625 344.181396 84199.898438 346.124512 37512.199219 360.139099 152150.296875 360.212585 40620.601562 361.147491 102249.796875 362.15509 2696239.25 362.187805 202866.796875 369.139893 47611.199219 370.123901 89732.0 378.223694 158388.40625 379.157806 280525.59375 380.16571 3796425.75 380.200592 298596.1875 398.176086 561082.0 402.186401 178836.703125 404.202515 676426.6875 406.144592 92832.203125 406.181885 128191.0 413.201996 91917.398438 422.212708 2452867.75 424.156708 157670.40625 430.182312 174758.0 440.223389 18073622.0 448.192413 439363.3125 466.202698 4588019.0 467.206512 87945.0 541.248474 79389.601562 559.260498 11950396.0 END IONS BEGIN IONS PEPMASS=285.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_244.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0162_Diazepam M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 INCHI="InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" INCHIAUX=N/A PUBMED=13097 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579839 SCANS=1 58.0289 777782.125 91.054199 4248206.5 104.0494 504232.5 105.033501 4522394.5 116.049301 767483.6875 117.057198 1239935.875 118.065002 735858.8125 119.072899 358256.40625 125.015198 629371.3125 140.026001 366065.1875 141.033905 823510.625 143.060196 330037.40625 144.0681 305907.90625 147.067795 1095638.5 150.010605 555004.625 152.026093 635643.125 154.041702 28520484.0 165.069901 336893.6875 167.013199 2543112.75 172.063095 2446509.5 179.036896 2367659.75 180.020996 2142178.5 182.036606 5429814.5 192.080795 403344.09375 193.088501 18969536.0 194.096695 438708.90625 204.080902 566672.125 205.088196 477873.1875 206.083694 432099.1875 207.031906 266425.0 207.0914 679776.625 216.057404 1259041.25 220.099503 358895.59375 221.107193 1823702.75 222.115005 17109246.0 226.041504 629126.8125 227.049393 1657355.25 228.057297 11984853.0 230.072693 713672.625 240.056793 578008.125 241.052597 3497065.0 242.060104 906035.1875 255.068405 1555506.75 256.076294 244593.703125 257.083893 15165392.0 285.078796 215604592.0 END IONS BEGIN IONS PEPMASS=387.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_191.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Medroxyprogesteroneacetate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 INCHI="InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1" INCHIAUX= PUBMED=6043 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579840 SCANS=1 55.018101 117198.796875 55.054401 356078.59375 59.049301 79705.398438 61.028599 91065.0 67.054298 1472709.625 69.033699 70015.703125 69.069901 475057.8125 77.038803 83817.5 79.054199 966673.625 81.033501 96484.796875 81.069901 1456519.375 83.049103 2997756.75 85.064796 355322.40625 91.0541 624395.0 93.069901 2108608.0 95.049103 520390.8125 95.085503 3533908.75 97.064796 24094342.0 99.080399 753080.3125 105.069901 2164698.0 107.085503 1940895.75 108.0569 236634.5 109.064697 1058494.0 109.101196 1374050.0 111.080399 2399263.25 117.069801 419169.3125 119.085503 2321736.25 121.064598 548057.625 121.101196 1202195.75 123.080399 45001784.0 125.096298 105319.796875 129.069901 290242.1875 131.085403 1470780.875 133.101196 2189320.75 135.080399 811350.0 135.116806 970984.625 137.095993 5238769.0 139.111694 85972.398438 141.070206 88108.5 142.078003 82801.296875 143.085602 1238312.0 144.093094 93557.796875 145.101105 4352189.0 147.116699 4050924.0 149.0961 340858.09375 149.132599 490631.0 151.111801 424298.6875 155.085495 538263.125 156.093307 332984.90625 157.101105 1696440.5 158.108704 106318.398438 159.080307 145171.59375 159.116806 2307005.75 161.095993 466552.8125 161.132401 2707571.0 163.111694 750402.5 163.148102 782534.1875 165.127106 73261.5 169.101303 1101623.5 170.108994 67645.898438 171.116806 3207828.75 173.095993 267424.59375 173.132507 4593700.5 174.140503 130564.601562 175.111801 1250804.0 175.148102 6240289.0 177.127304 1115693.375 177.163696 89209.703125 181.101105 246722.796875 182.108704 235160.59375 183.116898 1084852.0 184.124405 86902.898438 185.132401 1850190.0 187.111801 897129.125 187.147995 2287212.0 189.127304 1519871.375 189.163895 499364.09375 191.143005 715510.375 195.116898 593398.375 196.124298 67184.796875 197.132507 1627614.875 198.139801 260051.09375 199.148102 1785692.125 201.127594 271519.40625 201.163803 770898.8125 203.143097 1199852.5 203.179398 317882.8125 205.1586 2562868.5 207.116806 93416.296875 209.132202 642255.625 211.148102 1415256.875 213.127304 439682.6875 213.163605 872050.8125 214.135101 4903721.5 215.143005 1749347.125 215.179504 100376.398438 217.158798 1030276.1875 221.132507 446340.59375 223.147705 370794.90625 224.155701 148517.0 225.163803 1822692.625 226.171204 146871.296875 227.143005 439543.5 227.179199 1747513.75 229.158905 115688.203125 231.174301 372028.8125 233.154099 64114.199219 235.147705 155869.703125 237.163696 220067.0 238.170898 78303.203125 239.142899 367733.6875 239.179993 450393.6875 241.158905 270027.5 241.194702 139092.5 243.173996 552829.125 245.189896 650823.1875 249.163406 312250.59375 251.179504 1007839.5 252.187698 68987.296875 253.158493 334423.8125 255.174606 85671.101562 257.153503 2305747.75 265.195007 696031.375 266.203003 1812677.125 267.174103 314198.1875 267.210693 6272048.5 269.190094 1269910.0 275.162903 71740.5 281.189789 126429.5 281.226898 223572.703125 283.205688 2138317.0 284.213715 1720395.75 285.221313 14479552.0 291.210785 1014476.8125 301.216705 79955.203125 303.232086 397333.0 309.221313 4369486.0 317.174896 91538.203125 327.231903 36001520.0 345.242401 435101.1875 387.252991 59813392.0 END IONS BEGIN IONS PEPMASS=279.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_245.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0347_Triphenylphosphine oxide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" INCHIAUX=N/A PUBMED=22206 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579841 SCANS=1 77.039001 2660580.75 95.004501 1686122.75 95.049103 1796848.375 128.062103 1403155.125 129.069702 1981625.375 141.009796 2206018.0 154.077393 1275669.0 171.035706 3264421.75 173.051498 22824944.0 183.035706 3449903.0 201.046295 181014064.0 219.0569 216666144.0 233.072495 33938260.0 278.085602 961708.875 279.093292 842304960.0 END IONS BEGIN IONS PEPMASS=491.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_192.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Glimepiride M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O INCHI="InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)" INCHIAUX= PUBMED=3357 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579842 SCANS=1 53.038799 71720.101562 55.054401 680690.625 70.0653 154143.703125 77.038696 105520.5 79.054199 191155.59375 81.069901 832467.5 83.085602 300088.59375 91.054199 102829.796875 93.057297 52086.601562 95.049202 187470.0 96.044403 89785.203125 96.080803 106988.703125 97.052299 134227.0 97.101196 332883.59375 98.060097 342816.59375 98.096497 252973.59375 103.054199 1006803.8125 108.080803 505494.5 109.064796 1245743.0 110.059898 40341.0 114.1278 521183.09375 118.065201 419786.8125 119.049301 88686.203125 120.056999 36219.800781 120.080902 92767.0 121.064903 741742.8125 124.075699 1520648.0 126.0914 27720652.0 131.060394 1241664.125 151.021103 180300.40625 151.086502 174644.5 152.070496 561079.1875 160.076004 32817.898438 167.016205 2192483.75 168.065399 43274.601562 170.081207 2110500.75 174.066299 595129.6875 179.081696 192877.203125 181.097198 2622148.0 184.042801 114195.5 184.097107 138046.90625 192.011902 81119.601562 210.022095 431630.8125 228.032394 103920.203125 229.064606 109948.398438 242.048798 46707.800781 243.148407 28286.599609 246.042999 90515.5 260.058594 41866.5 271.144104 118123.5 287.139191 132561.0 292.099304 178467.90625 335.10611 1341148.875 352.13269 22406742.0 353.118011 36175.601562 353.139008 38491.800781 378.112 638606.0 491.233307 179109.59375 END IONS BEGIN IONS PEPMASS=230.117 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_246.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0202_Terbuthylazine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCNc1nc(Cl)nc(NC(C)(C)C)n1 INCHI="InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)" INCHIAUX=N/A PUBMED=2193 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579843 SCANS=1 57.07 4968346.0 61.979198 926225.3125 68.024399 8260521.0 71.060402 5704668.0 79.005798 32686646.0 90.010498 993175.8125 96.055603 35256820.0 104.000999 13807425.0 110.046097 3104611.25 128.056503 467596.1875 132.032196 32116888.0 138.077301 9158501.0 146.022705 24699758.0 174.054092 443093184.0 230.116699 259611920.0 END IONS BEGIN IONS PEPMASS=428.891 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_193.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="Tris(1,3-dichlorisopropyl)phosphate (TDCPP)" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl INCHI="InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2" INCHIAUX= PUBMED=24388 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579844 SCANS=1 74.999702 947051.1875 80.973701 11299.5 98.984299 7231364.5 116.994797 27775.0 131.010498 44846.601562 136.999802 23385.5 172.976898 31791.699219 180.080902 17709.900391 208.9534 1452398.75 240.979706 16776.900391 318.922607 1460056.5 428.891907 410103.40625 END IONS BEGIN IONS PEPMASS=287.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_247.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0507_4-Androstene-3.17-dione M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O INCHI="InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3" INCHIAUX=N/A PUBMED=91755 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579845 SCANS=1 55.018101 336159.5 67.054298 725783.6875 69.069901 1006630.375 79.054199 3190217.75 81.069901 2623457.0 83.049103 3663994.75 91.054199 556257.375 93.069901 1131960.75 95.049103 298318.5 95.085503 1157111.75 97.064796 101788664.0 105.069901 1332570.125 107.085503 1012575.375 109.064796 66362120.0 117.069901 421494.8125 119.085503 1517431.0 121.064697 268239.1875 121.101097 923770.625 123.080399 5509244.5 131.085495 1162733.875 133.101196 1525097.0 135.116699 388449.59375 137.095993 358168.6875 143.085403 578269.125 145.101105 2166819.25 147.116699 1047300.875 149.0961 259585.59375 155.085403 346062.5 157.101196 751080.625 159.116699 1672489.125 161.132294 690786.6875 163.111603 317728.6875 169.101196 1000229.875 171.116806 918887.8125 173.096405 302619.0 173.132507 2820577.75 179.143005 274355.8125 183.116699 649952.0 185.132507 1752816.125 187.148193 1089003.375 195.116898 754647.5 199.148193 597572.1875 205.159103 395698.0 209.132507 793858.3125 211.147995 2718414.0 213.127304 317761.8125 217.158203 528916.125 225.163696 461694.59375 227.179398 566494.625 229.158798 1133613.375 241.194901 339036.5 251.179398 2157119.0 269.190002 4365398.0 287.2005 171760416.0 END IONS BEGIN IONS PEPMASS=334.105 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_248.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0511_Flurtamone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CNC1=C(C(=O)C(O1)c1ccccc1)c1cccc(c1)C(F)(F)F INCHI="InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3" INCHIAUX=N/A PUBMED=32154 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579846 SCANS=1 53.038799 1020031.375 58.0289 21215622.0 77.038498 1677682.125 91.054199 1033501.125 95.049202 3819202.5 103.054199 9101756.0 105.033501 80836840.0 118.065102 829313.3125 120.080803 18920904.0 131.049103 7105258.5 159.041397 525245.6875 171.041504 6397029.5 173.020905 901694.0 178.077698 35624876.0 188.068298 706241.375 196.068695 1424594.0 197.020996 3912868.25 199.036407 3643446.75 200.0681 719573.875 207.060501 7002057.5 209.076202 4389943.5 210.052399 896289.3125 214.058395 529966.125 225.015701 6865008.0 227.066605 31868426.0 228.063095 2505318.0 229.082306 2754569.75 237.071198 2471255.0 238.046906 1051062.25 243.026306 2350306.5 246.065201 1600522.5 247.072906 168124464.0 249.088501 2036399.75 255.061295 853521.125 255.080994 629605.8125 256.0578 4198822.5 257.042694 500400.1875 257.077087 5547316.0 259.073486 968418.625 262.059814 716880.8125 269.0979 1009319.5 275.06781 37922488.0 275.087402 6561772.0 277.083496 10431531.0 278.114899 1150707.375 279.099915 1282158.125 283.056 646916.5 286.103912 1915219.75 288.099396 4066244.0 303.062805 36640364.0 306.109985 27178558.0 314.097992 1067635.875 316.094788 3149966.0 334.104889 433662720.0 END IONS BEGIN IONS PEPMASS=358.977 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_194.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Chlorfenvinphos M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOP(=O)(OCC)O\C(=C/Cl)c1ccc(Cl)cc1Cl 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= PUBMED=4526760 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579847 SCANS=1 80.973701 124576.796875 98.9842 45337940.0 109.004799 347102.5 116.994598 156115.40625 127.015503 20813464.0 131.010406 176542.09375 155.046707 34428564.0 168.960602 361451.5 169.968399 17662026.0 196.966705 59373.398438 200.986298 46979.398438 204.937302 20570846.0 236.963394 59913.800781 330.945496 1583408.625 358.976898 7408686.5 END IONS BEGIN IONS PEPMASS=374.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_195.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Pyrazophos M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C INCHI="InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3" INCHIAUX= PUBMED=24247 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579848 SCANS=1 64.978699 4212585.5 82.989197 749445.125 93.010002 3736844.5 96.950699 3032888.0 98.9664 434607.1875 98.9842 875556.1875 109.004799 547187.1875 110.9664 408068.40625 111.0205 380596.3125 113.953499 13474328.0 114.961304 17909108.0 124.982201 291950.90625 125.989799 1105135.625 128.976898 704190.6875 130.956207 947103.1875 133.063202 386637.09375 139.050201 803679.1875 141.984802 4179511.25 142.992493 2674403.75 148.0504 3254603.75 149.034698 479192.1875 150.065994 466545.8125 151.050293 386063.40625 159.042603 1828887.625 165.011597 1018442.3125 166.061096 2788030.25 170.0159 4062492.0 176.045395 34975160.0 177.029495 1579161.5 177.053207 14287903.0 178.061096 744237.0 180.089294 823717.625 181.006393 1906753.375 183.022293 12870353.0 190.007095 328667.90625 192.022507 4340511.5 194.056 125104272.0 195.076004 348544.09375 199.017105 719762.375 205.084503 11413653.0 206.092606 850235.1875 208.017502 3428406.75 208.071396 551079.875 209.037506 929393.625 210.033096 18364794.0 211.053497 11004269.0 222.087204 143017424.0 227.048096 344403.3125 236.048706 8200346.0 238.064301 38239968.0 239.084396 195021.703125 250.118393 401702.8125 253.978104 925309.375 256.01181 962625.125 266.09549 693989.625 271.9888 2105370.25 274.022095 686665.8125 289.998901 890994.5 300.020386 3348763.75 302.053497 501732.0 304.014313 337185.3125 318.030914 4672215.0 328.051514 1654388.875 332.046509 479762.40625 346.062012 15742050.0 374.093414 194669600.0 END IONS BEGIN IONS PEPMASS=256.029 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_249.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2538_Propyzamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C 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=N/A PUBMED=54678486 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579849 SCANS=1 57.070099 53720.601562 65.038696 2150379.5 67.054298 6239675.5 84.983902 202143.5 85.064796 410564.59375 108.9841 104565.203125 120.960602 53449.300781 126.994499 257019.90625 128.002304 163654.796875 139.0056 114528.203125 144.960205 225119.90625 146.976196 1628967.875 158.976196 85069.398438 162.971207 454418.09375 171.971207 230175.796875 172.955597 29633734.0 172.966095 1497553.375 189.981995 52486704.0 201.981903 137476.296875 256.028992 19981698.0 END IONS BEGIN IONS PEPMASS=288.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_196.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Lauryl diethanolamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCCCCC(=O)N(CCO)CCO INCHI="InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3" INCHIAUX= PUBMED=8123 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579850 SCANS=1 55.054401 326087.3125 57.070099 6202333.5 67.054298 1419384.625 68.0495 395303.40625 69.07 376957.59375 70.065201 22178336.0 71.085602 3913844.5 73.028397 357800.5 81.069901 1621048.75 83.085503 1020201.875 85.101196 1876334.75 88.075699 80336192.0 95.085503 3434200.5 97.101196 589375.0 106.086197 143572192.0 109.101097 1504761.0 123.116699 266964.5 183.174301 316606.09375 226.216202 436852.8125 227.2005 27861010.0 270.242706 5429833.0 288.253296 67618416.0 END IONS BEGIN IONS PEPMASS=309.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_250.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Warfarin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O INCHI="InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" INCHIAUX=N/A PUBMED=3034285 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579851 SCANS=1 68.997299 42510.398438 77.038902 38349.5 91.054298 85936.296875 95.049202 198073.796875 105.07 45020.0 121.028503 1083135.5 129.070007 642921.1875 131.049103 336220.09375 147.080505 3335871.0 155.085602 687768.6875 157.028793 56964.699219 163.039093 19449144.0 167.085693 230772.703125 171.080307 174984.09375 173.023499 273239.1875 175.039307 176708.09375 178.077805 54469.398438 179.085602 74684.5 183.080704 1258254.625 189.054703 191889.90625 191.033997 2288582.5 194.008408 38917.0 195.080704 47613.800781 205.049805 77540.796875 205.065002 182121.09375 223.075607 665600.375 233.059799 334129.09375 251.070496 13155198.0 291.102295 303983.1875 309.112396 8860281.0 END IONS BEGIN IONS PEPMASS=254.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_197.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=10-Azabenzo[a]pyrene M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34 INCHI=InChI=1S/C19H11N/c1-3-12-6-7-14-11-15-5-2-10-20-19(15)16-9-8-13(4-1)17(12)18(14)16/h1-11H INCHIAUX= PUBMED=19953113 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579852 SCANS=1 226.076797 1403074.0 253.088593 18249866.0 254.096405 731748096.0 END IONS BEGIN IONS PEPMASS=404.124 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_251.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0155_Azoxystrobin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 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=N/A PUBMED=213013 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579853 SCANS=1 82.028801 697929.8125 83.012802 508732.5 89.038498 925449.5 91.054298 654137.6875 103.054199 577384.8125 106.065002 568774.8125 107.049103 1042054.5 114.033798 665085.6875 116.0494 490087.3125 120.044296 1844126.375 121.064796 537019.875 127.041603 255325.90625 129.044693 3024322.5 130.039993 1642814.25 130.052505 479412.3125 131.049103 509025.5 132.044403 623791.1875 133.028397 287961.3125 133.0522 2784848.25 134.059998 9341163.0 141.0448 1056524.875 143.036804 598030.1875 143.060303 4571719.0 144.044693 266902.40625 145.028397 3373257.0 145.052094 2637527.0 146.060104 554568.125 147.044098 422161.0 155.060501 875127.125 156.044296 8295523.5 157.028397 421468.59375 159.055298 728040.875 160.0392 793866.8125 161.070999 246272.203125 162.030899 273379.09375 162.054794 990282.1875 169.039505 2774888.0 170.047394 685196.875 170.059998 572575.3125 171.031296 1360420.25 171.055206 3263710.5 172.0392 12027999.0 173.046997 1458418.75 175.0392 242848.59375 177.054398 1936960.5 182.047607 1047797.8125 182.071396 2020205.0 183.055298 17706098.0 184.039505 580400.5 185.023407 623836.875 186.054901 547496.375 186.066406 471087.8125 187.050095 875624.0 197.070999 264284.1875 199.050095 3101661.25 200.034103 4718584.5 201.042007 7388675.5 201.065796 3743809.5 202.049805 444970.0 207.055298 493381.59375 210.042297 5909020.5 210.066101 2433294.25 211.050095 1076381.0 212.034103 475192.40625 216.065598 7202045.0 227.045303 460966.09375 231.091904 552531.6875 232.075699 252561.59375 233.071106 271948.0 242.031906 2593947.75 244.087204 574571.875 245.070694 596705.625 245.095093 483838.8125 246.078995 1056121.5 247.086807 246752.90625 256.086487 246209.59375 258.079498 389008.0 259.086609 618909.0 260.070587 242535.90625 261.066498 362869.3125 261.078705 580246.8125 261.102509 280383.0 262.086395 568244.1875 271.086792 535913.6875 272.070587 311992.90625 272.082001 5046256.5 273.065887 3098746.25 273.089386 4870110.5 274.073486 938345.3125 275.081787 1057447.875 284.081787 664060.125 285.066498 267590.09375 286.073486 574499.3125 287.081299 3482442.0 288.06601 1184890.375 288.089203 266328.5 288.113403 738375.125 289.096802 1309592.0 299.080902 469308.3125 300.076599 5304902.5 301.084106 10958783.0 303.076202 3181832.0 312.076691 1305487.0 313.060791 597587.125 314.092712 243630.296875 315.076813 647208.0 315.100189 1984621.75 316.108185 10822300.0 317.092285 1539706.0 328.071686 15151355.0 329.079498 61639124.0 340.071289 440793.59375 344.102997 69643464.0 372.097992 240009152.0 404.124115 11540683.0 END IONS BEGIN IONS PEPMASS=267.172 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_198.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Tri-isobutyl phosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)COP(=O)(OCC(C)C)OCC(C)C INCHI="InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3" INCHIAUX= PUBMED=29088 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579854 SCANS=1 57.070099 11817642.0 80.973801 792526.375 98.9842 537032448.0 116.994797 2280673.75 131.010406 2866014.0 155.046799 21246850.0 211.109497 8789442.0 267.172089 710493.0 END IONS BEGIN IONS PEPMASS=343.04 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_252.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0489_Boscalid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl 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=N/A PUBMED=26176 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579855 SCANS=1 76.018303 94858.5 78.033897 467148.1875 94.028702 123768.296875 96.044403 2127693.25 110.060303 83471.398438 111.994904 386620.0 112.039299 2328691.5 114.010498 868007.375 130.005402 684298.375 139.9897 17470030.0 152.062195 122996.703125 227.072998 55010.800781 228.080704 137959.0 229.088898 204370.09375 230.036697 115034.601562 238.041794 136783.796875 242.083405 186722.5 243.091599 1272902.75 244.076096 56449.898438 244.099701 517021.8125 253.076004 798973.875 254.083801 1214866.125 264.056885 191983.09375 270.0784 356719.5 271.086609 15691660.0 272.094391 15598401.0 279.068298 147219.09375 289.052704 2745669.75 305.048187 98632.898438 306.055786 166457.5 307.063293 53400040.0 343.0401 45516488.0 END IONS BEGIN IONS PEPMASS=258.243 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_199.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Lauric isopropanolamide M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCCCCC(=O)NCC(C)O INCHI="InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)" INCHIAUX= PUBMED=8078903 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579856 SCANS=1 55.054401 509661.1875 57.07 11527404.0 58.0653 117545624.0 59.049301 365232.09375 67.054298 2246016.0 69.069901 740966.3125 71.085602 7306884.5 76.075699 141254864.0 81.069901 2790309.25 83.085503 1485786.375 85.101196 4291677.0 95.085503 6987417.0 97.101196 625265.6875 109.101196 3843417.0 123.116798 817652.1875 165.163696 370337.90625 183.174393 1549092.75 240.232101 24607316.0 241.216202 6788698.5 258.242798 58541636.0 END IONS BEGIN IONS PEPMASS=327.008 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_253.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0327_Tris(1-chloro-2-propyl)phosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI="InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3" INCHIAUX=N/A PUBMED=11487 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579857 SCANS=1 77.015297 451955.6875 80.973503 258462.5 98.9842 104550232.0 116.994698 297422.40625 131.0103 446653.59375 139.015503 167971.90625 174.992203 20160226.0 251.000198 14892229.0 327.008301 3043875.75 END IONS BEGIN IONS PEPMASS=329.059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_200.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Acid Orange 7 (free acid) M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O INCHI="InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)" INCHIAUX= PUBMED=21535662 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579858 SCANS=1 75.023102 17138.5 77.038696 20570.599609 80.0495 73955.796875 81.0336 10493.900391 91.054199 39005.898438 92.049599 16054.200195 95.049103 35677.300781 101.038498 30670.300781 105.0448 6819.0 108.044403 757758.6875 109.0522 69463.898438 115.054199 6160.899902 119.049103 46439.0 127.041298 5186.600098 128.0495 3980933.5 129.0448 114865.101562 146.060104 630127.375 156.044403 4325810.0 158.060196 35628.199219 160.075806 63754.5 173.014206 2335554.5 174.055099 478062.8125 174.992203 23485.0 188.070694 195911.09375 218.084106 15387.700195 219.091797 53629.0 220.076004 5083.299805 220.099396 17360.199219 229.076294 12718.599609 230.083893 15995.200195 231.091705 51568.601562 232.099792 23395.699219 235.086594 7272.299805 247.086899 61147.601562 248.094498 89144.203125 249.102295 21958.099609 250.074097 5717.0 251.000793 6343.299805 279.076691 5339.899902 301.063904 7415.799805 311.048706 384661.09375 312.056488 1597540.5 314.035614 29963.300781 328.051208 15444.799805 329.059296 4854131.5 END IONS BEGIN IONS PEPMASS=170.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_254.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Diphenylamin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" INCHIAUX=N/A PUBMED=39042 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579859 SCANS=1 65.038597 457652.90625 92.0494 9904585.0 93.057198 11863854.0 124.0755 174298.59375 128.061996 187711.90625 143.085495 353644.8125 152.062103 212281.09375 153.069702 931235.875 155.072906 187481.40625 168.081406 92539.601562 169.088501 230447.5 170.096298 73664448.0 END IONS BEGIN IONS PEPMASS=361.12 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_201.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Fenofibrate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1 INCHI="InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3" INCHIAUX= PUBMED=3222 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579860 SCANS=1 59.049301 1588407.375 65.038696 1048295.125 75.023102 414482.5 86.999603 1015966.375 87.043999 1631832.125 93.033302 736164.3125 110.999298 1376882.875 111.044098 1781051.5 121.028397 110236448.0 129.010193 3113185.25 138.994507 241362960.0 233.036407 177678720.0 273.067596 1239428.875 319.072998 1253784.5 361.120087 69980552.0 END IONS BEGIN IONS PEPMASS=362.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_255.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0009_Bezafibrate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O INCHI="InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)" INCHIAUX=N/A PUBMED=5408 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579861 SCANS=1 59.049301 1768813.125 69.033501 1020993.625 75.023102 119585.5 77.038696 188005.09375 86.999603 224197.90625 87.043999 1965699.875 91.0541 1020027.125 93.033401 144951.09375 93.069801 2351575.0 95.049103 332978.3125 103.054199 1194394.5 105.044601 115019.703125 105.069801 248894.40625 107.049004 291682.5 110.999298 335369.8125 119.049103 170932.0 119.085503 730442.5 120.0569 669640.6875 121.064697 39269272.0 129.010101 643324.875 133.064606 495340.40625 133.101105 181805.796875 138.9944 71861808.0 143.085495 166502.40625 146.072495 138325.09375 156.021103 226298.703125 161.095993 8455784.0 171.0802 287140.90625 178.122498 266127.09375 182.036606 280354.3125 189.090897 839554.375 207.101593 1351518.75 276.078491 15753066.0 299.083588 149739.40625 316.109802 27848706.0 326.094086 214107.90625 344.104706 2485956.5 362.115204 20178416.0 END IONS BEGIN IONS PEPMASS=282.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_202.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Pendimethalin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[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= PUBMED=35265 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579862 SCANS=1 57.070099 4578.899902 60.081001 32698.199219 66.033997 3096.399902 67.041801 5304.399902 68.049599 3143.199951 69.070099 3204.300049 71.085701 40116.699219 72.088997 12163.099609 73.064903 30006.400391 78.033897 13745.799805 80.0495 15607.0 81.053001 7338.399902 81.07 3744.600098 91.041702 43204.101562 91.054298 4675.700195 92.045097 19169.800781 92.049599 6804.299805 95.085602 3724.399902 96.044502 5545.899902 103.041702 5140.799805 104.045097 3257.399902 105.044899 6902.5 107.060402 4684.899902 108.080902 4030.600098 109.101601 2926.199951 118.052597 20451.0 119.056 12778.099609 119.060501 14445.0 119.085503 3773.800049 120.063904 11745.299805 120.080902 6544.899902 121.039803 2989.5 131.048294 3628.600098 131.060303 2855.399902 133.088699 6977.899902 134.096405 52877.699219 135.055099 5590.399902 136.058594 3551.100098 145.089096 4425.299805 146.096603 23317.099609 147.055298 7121.399902 148.063095 15173.599609 148.093506 3545.399902 148.112 4083.300049 149.058701 13434.599609 149.066696 11489.099609 150.061996 5217.899902 150.068207 2848.199951 151.062805 3497.399902 158.096497 11543.599609 159.104401 5468.100098 160.112 20867.400391 163.050507 3651.300049 176.143494 324637.3125 177.053207 4582.299805 178.060806 5233.200195 179.065094 3369.899902 181.050598 3115.600098 184.052505 13885.900391 187.045395 3648.199951 194.056198 32710.800781 195.052307 3711.899902 195.059601 36704.699219 196.060806 61854.601562 197.068893 17124.599609 202.122299 3185.5 212.066696 75745.898438 214.071503 556748.625 238.048004 3740.0 242.050995 29735.699219 256.058105 5748.299805 269.07431 5338.299805 284.01889 12255.200195 284.053711 13781.700195 284.098785 30734.800781 END IONS BEGIN IONS PEPMASS=289.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_256.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0495_Testosterone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O INCHI="InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3" INCHIAUX=N/A PUBMED=36242 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579863 SCANS=1 67.054298 1223732.25 69.07 939374.625 79.054199 3872160.25 81.069901 5142792.0 83.049202 4755417.5 85.064796 169297.59375 91.054199 1301948.375 93.069901 3668721.75 95.049202 343906.8125 95.085503 3702892.75 97.064796 96674160.0 105.069901 2105386.75 107.049301 284720.5 107.085602 2383804.0 109.064796 76927896.0 117.07 374174.59375 119.085602 2511104.25 121.064796 973757.625 121.101196 2058930.75 123.080498 6578774.5 129.070007 172203.59375 131.085495 1387347.25 133.101303 1799651.75 135.080597 166512.0 135.116806 984942.625 137.095993 303405.40625 143.085495 1051379.25 145.101105 2082168.75 147.116806 2044828.0 149.0961 451298.8125 149.132599 666943.375 155.085602 356537.0 157.101303 1635319.125 159.116898 2185679.25 161.096298 336203.1875 161.132401 1300539.875 163.111801 1118181.375 163.148102 453532.59375 169.101196 347874.59375 171.116806 1579531.75 173.132507 987236.8125 175.111893 531248.6875 175.148193 1891875.0 177.127396 899222.1875 183.116501 624187.8125 185.132599 793901.375 187.148193 1955872.375 189.127304 520748.09375 189.164093 1190914.5 197.132507 1338265.625 199.148193 1456633.25 201.163803 999869.5 211.148102 1213665.625 213.163803 1807748.125 215.143097 343637.8125 219.174393 365600.59375 225.163895 492862.0 227.179703 607185.375 243.210693 345980.90625 253.195099 6305178.5 271.205811 5955988.5 289.216309 160475136.0 END IONS BEGIN IONS PEPMASS=284.024 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_257.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2385_Procymidone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1 INCHI="InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3" INCHIAUX=N/A PUBMED=6336 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579864 SCANS=1 60.080898 15879.700195 65.038696 17904.0 67.054398 200833.0 69.0336 13204.200195 69.07 36107.101562 95.049202 183492.203125 96.056999 6091.200195 113.059601 15485.200195 127.018097 3042.600098 132.960693 3279.399902 134.096695 3819.899902 146.096405 4088.899902 151.018494 4511.100098 157.029007 3920.800049 157.088898 12978.900391 158.096603 5266.700195 159.971603 67137.5 161.987106 5530.799805 165.034195 5306.600098 171.971603 31932.5 172.966797 5665.899902 173.987595 6232.299805 177.046799 5954.600098 178.041901 31976.699219 179.013306 11170.299805 179.049698 6842.600098 180.020996 48021.0 185.987305 91980.0 187.966507 53037.101562 188.002304 3733.5 192.057404 49034.5 193.065506 29335.699219 197.987198 24258.900391 199.9664 16438.699219 200.002808 4191.5 202.042007 4837.0 203.049698 18996.0 206.037292 2875.100098 212.003006 44740.898438 213.011703 3633.899902 213.022705 5707.299805 213.982193 69931.398438 214.018707 12769.299805 214.990097 3503.300049 220.052505 22359.900391 221.060104 18896.199219 227.997803 5671.399902 228.034103 88767.796875 238.0186 34105.800781 241.005203 11796.799805 256.029114 498745.09375 284.0242 1338189.5 END IONS BEGIN IONS PEPMASS=384.995 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_203.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Ethion M+H PI=CASMI DATACOLLECTOR=CASMI2016 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= PUBMED=3171 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579865 SCANS=1 63.026501 220522.796875 64.978996 279329.8125 75.026299 1066889.5 78.940201 74061.296875 78.967102 111233.101562 96.950798 7591976.5 110.9664 919204.1875 112.999802 252771.203125 114.961304 38002108.0 115.967697 77046.703125 124.982101 1578928.375 126.943604 1396433.375 128.922806 705608.625 128.977005 2764640.0 132.971695 66680.0 140.959503 92260.398438 142.938507 54893680.0 153.013306 2018197.875 154.974792 1086833.0 156.954102 353073.40625 157.008499 353667.6875 158.969803 499705.90625 170.969803 27595040.0 171.023895 7465846.0 174.910507 900299.6875 174.964401 62870.800781 184.985397 393100.8125 185.039597 1105910.5 187.001007 270229.8125 199.001099 50156372.0 202.941498 485813.1875 215.032394 5315290.0 230.973206 3184530.0 276.987793 68827.398438 292.96521 339183.40625 338.953613 81559.796875 339.007599 632276.8125 384.994904 235150.296875 END IONS BEGIN IONS PEPMASS=369.125 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_204.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Tricresylphosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1 INCHI="InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3" INCHIAUX= PUBMED=21106216 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579866 SCANS=1 65.038696 7478796.0 77.038597 662546.625 79.054298 6176837.5 91.054199 45062512.0 95.049103 964945.375 105.069801 746656.5 107.049103 21482052.0 108.056999 890023.6875 109.064796 6173166.0 119.060402 3166215.0 141.069794 1805210.875 152.062195 978633.8125 153.009903 1356004.875 153.069901 4643327.0 154.017807 1667338.125 165.069901 43234232.0 166.077698 64675780.0 171.020798 594042.375 178.077606 1476796.25 179.085403 6142181.0 180.093307 1290568.625 181.101105 11147562.0 187.015503 935984.125 189.031097 3704083.75 195.080704 711339.8125 196.088303 8732537.0 197.096298 795987.3125 199.111694 3141494.75 215.062195 1340665.5 241.101196 5057482.0 243.057007 9345969.0 255.116699 2095677.5 256.124603 10069195.0 261.067596 44938748.0 271.148193 808657.875 275.083099 3241891.25 277.0625 616223.625 279.078186 15022648.0 333.104187 524646.875 351.114288 1432606.75 369.125214 333196768.0 END IONS BEGIN IONS PEPMASS=289.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_258.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0043_Myclobutanil M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1 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=N/A PUBMED=16115 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579867 SCANS=1 55.054401 226928.90625 57.07 136804.0 70.040001 72588136.0 81.07 255206.0 82.065102 187812.203125 83.047897 312762.3125 95.072998 173212.90625 115.0541 180074.703125 116.062202 147463.40625 125.015297 17283560.0 130.065094 218823.703125 139.031006 127376.296875 149.015198 212735.0 150.010498 227850.90625 151.030899 3924956.75 153.069901 173392.5 164.026093 1215328.875 165.033997 371415.0 166.041901 548397.375 167.085693 76770.601562 168.093307 397462.3125 175.030899 261041.203125 178.041794 1000750.625 185.119705 116751.296875 191.049896 123304.601562 192.057404 290517.09375 193.077698 562143.1875 203.062302 558113.6875 220.088699 1656138.75 289.12149 50278860.0 END IONS BEGIN IONS PEPMASS=331.19 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_205.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Dicyclohexyl phthalate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 INCHI="InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2" INCHIAUX= PUBMED=6519 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579868 SCANS=1 55.054401 295133.8125 65.038902 226532.40625 83.085503 992051.125 121.028297 490173.5 149.0233 75907032.0 163.038895 1372835.375 167.033798 17993046.0 181.049393 1202583.625 231.101593 941512.5 249.112106 6594526.0 331.190308 1221939.5 END IONS BEGIN IONS PEPMASS=291.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_259.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0343_Chloroxuron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 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=N/A PUBMED=15842092 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579869 SCANS=1 56.013302 780297.0 70.040001 5286555.0 72.044403 203569280.0 106.065102 542304.1875 118.065201 3317829.5 119.072998 1042427.3125 120.080597 371162.0 126.9944 453605.8125 147.067902 1614797.75 163.030899 1675649.0 163.086502 1127976.5 164.094498 6231268.0 218.036804 7364475.5 246.031601 440838.90625 291.0896 166706496.0 END IONS BEGIN IONS PEPMASS=489.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_206.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Flufenoxuron M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F 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= PUBMED=82863 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579870 SCANS=1 63.023201 66345.203125 111.047897 239956.703125 113.019699 65374.101562 140.030594 395527.0 141.014603 17981164.0 158.041199 27228146.0 286.024414 42593.800781 306.030396 695729.375 489.043915 2545921.5 END IONS BEGIN IONS PEPMASS=280.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_260.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0431_Metolachlor OA M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O INCHI="InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)" INCHIAUX=N/A PUBMED=33528 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579871 SCANS=1 59.049301 1057398.25 73.064903 7616466.0 91.054199 851691.6875 93.069901 433670.8125 105.069901 165638.5 108.080803 147823.296875 117.057198 112464.203125 117.069901 641459.8125 118.065102 762615.125 119.072899 393396.3125 119.085503 785418.6875 120.080803 333860.8125 129.069901 406940.8125 130.065094 186064.203125 131.072906 3686960.75 132.080795 1359854.5 133.088593 887598.3125 134.060196 403422.59375 134.096405 2525952.25 144.080795 2804737.5 145.088699 833034.375 146.096405 8460843.0 147.104095 271269.1875 148.112 5661447.0 158.096497 182366.796875 159.104294 388291.8125 160.075699 819437.875 160.112106 1365449.75 161.119797 128543.796875 162.091293 1802000.75 174.0914 292750.8125 174.127808 1075799.125 176.143494 3308903.5 184.112396 294871.3125 202.122604 1192365.625 204.138397 622289.125 206.154297 227501.0 208.096893 340442.40625 220.133194 1872424.125 234.148895 899152.875 248.128204 78366600.0 280.15451 5911862.0 END IONS BEGIN IONS PEPMASS=303.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_207.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Abietic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1 INCHI="InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1" INCHIAUX= PUBMED=10127 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579872 SCANS=1 57.070099 5411.899902 67.054298 14675.5 69.07 11975.900391 79.054298 16903.599609 81.069901 54113.898438 91.054199 5980.799805 93.069901 64514.800781 95.085503 14999.5 105.069901 6788.399902 107.085503 48909.398438 109.101303 63831.601562 111.116798 2995.5 119.085503 5190.700195 121.101196 82112.796875 123.116898 219272.40625 133.101395 22729.0 135.116898 60318.800781 137.132599 23617.400391 139.111893 27373.900391 147.116699 19204.800781 149.132507 80082.0 159.116501 4395.600098 161.132706 3097.800049 167.106705 23787.599609 173.132401 4251.799805 179.106705 3763.5 193.122696 3562.100098 201.163696 14450.900391 257.226501 72581.398438 285.221008 23965.599609 303.232086 179607.40625 END IONS BEGIN IONS PEPMASS=214.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_261.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0226_2-Octyl-4-isothiazolin-3-one M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCN1SC=CC1=O INCHI="InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3" INCHIAUX=N/A PUBMED=9177 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579873 SCANS=1 57.070099 69374736.0 58.995201 775342.0 71.085602 71046880.0 83.990196 764047.625 84.974197 813966.125 102.000801 422698912.0 214.126007 251384144.0 END IONS BEGIN IONS PEPMASS=496.4 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Challenge_208.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Orlistat M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O INCHI="InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1" INCHIAUX= PUBMED=2298564 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579874 SCANS=1 55.054501 883554.1875 57.070099 672043.1875 58.0289 68445.203125 67.054298 2258234.5 69.07 4354553.5 71.049301 27346.400391 71.085602 517767.0 72.044502 88286.203125 79.054298 375177.6875 81.069901 3518488.0 83.049202 117258.101562 83.085503 1569496.0 85.064796 37602.5 85.101196 266120.90625 86.096497 1348530.5 91.054199 238393.09375 93.069901 483670.90625 95.085503 4225460.5 97.064903 131858.90625 97.101196 1464032.125 99.080597 27895.800781 105.069901 312262.1875 107.085602 359816.59375 108.004097 24595.199219 109.064796 649222.1875 109.101196 1988245.0 111.116898 614564.1875 113.0961 91016.601562 114.0914 4485701.0 119.085602 220806.5 121.101303 410245.40625 123.080597 132055.296875 123.116798 931217.1875 125.132301 172161.90625 127.111702 25167.900391 132.101898 860162.3125 133.101196 241115.5 135.112396 27122.199219 135.116699 223250.5 137.095993 33283.101562 137.132401 540774.6875 142.086304 1565873.5 147.117004 52564.199219 149.132401 166021.796875 151.148193 340128.3125 160.096893 4819909.0 161.132706 107196.296875 163.148193 101961.101562 165.163696 224557.59375 167.143097 180152.0 175.148407 159592.703125 177.163895 121443.796875 179.143097 731451.3125 179.179504 161174.59375 181.158798 103285.203125 189.164093 217046.0 191.179398 313678.40625 193.158905 193823.796875 193.195206 1087328.375 198.209198 21511.800781 203.179993 96311.101562 205.195297 98011.703125 207.174698 89982.0 207.210907 90013.101562 211.169006 25313.199219 211.205795 154333.203125 217.195007 197558.0 219.210602 38851.0 221.190094 111640.203125 223.120605 21988.0 231.211197 106195.0 235.205704 109108.5 238.070404 23448.5 241.006195 24943.400391 245.226105 26906.900391 246.303696 23889.199219 249.221298 34249.398438 291.30481 889534.875 295.262604 27557.099609 301.289307 1262735.5 319.299805 8321038.5 329.075989 24358.900391 337.310303 2874919.5 370.295685 40841.800781 409.216003 23284.900391 447.347107 400010.3125 448.350311 137315.59375 468.403687 38733.5 496.400299 162047.203125 END IONS BEGIN IONS PEPMASS=280.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_262.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="Dibenz[a,j]acridine" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC=C2C(C=CC3=NC4=C(C=C23)C2=CC=CC=C2C=C4)=C1 INCHI=InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H INCHIAUX=N/A PUBMED=1988 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579875 SCANS=1 278.0961 278398.5 279.104095 601532.625 280.112 135579856.0 END IONS BEGIN IONS PEPMASS=270.125 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_263.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0932_Acetochlor M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOCN(C(=O)CCl)c1c(C)cccc1CC INCHI="InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" INCHIAUX=N/A PUBMED=6450826 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579876 SCANS=1 59.049301 3102108.25 75.994797 22122.900391 76.978798 157845.59375 90.010498 987846.6875 91.054398 71649.203125 93.070099 14704.099609 104.026199 24049.599609 105.069801 15891.799805 117.057297 15831.099609 120.080902 133350.203125 131.0728 27511.900391 131.085495 426621.40625 132.080704 227303.203125 133.088593 1210669.625 134.096497 55250.800781 143.073303 24880.800781 144.080902 23848.300781 145.088593 58245.601562 146.096497 183650.5 147.104507 127422.796875 148.112106 9116538.0 149.096207 794041.125 156.0811 19297.599609 157.088699 16200.099609 158.096405 92022.101562 159.104507 25424.900391 160.112106 71944.296875 170.096405 75169.398438 171.104202 29896.099609 173.083893 25544.900391 188.107193 90926.5 192.057495 108192.0 194.073196 340329.59375 206.073303 390306.1875 210.067993 245722.796875 224.083694 14386414.0 240.114899 110763.601562 256.109985 58713.101562 270.12561 2280662.0 END IONS BEGIN IONS PEPMASS=296.141 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_264.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0144_Pethoxamid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1 INCHI="InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3" INCHIAUX=N/A PUBMED=17531 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579877 SCANS=1 65.038696 449628.09375 70.0401 341805.1875 73.064796 13444339.0 91.054199 62730916.0 103.054298 2007650.375 104.0494 534243.8125 105.069901 3301083.0 115.0541 2248859.25 116.062103 8088593.5 120.021103 592950.1875 128.062195 441369.3125 129.069901 16813960.0 131.085495 247297792.0 132.080597 325693.6875 133.064804 456611.0 134.036697 1366642.75 146.096405 464740.59375 147.104004 971038.1875 148.052307 2061559.25 148.112 440948.5 159.104202 340568.1875 160.112106 3674969.75 172.111801 280894.1875 174.127808 1804793.875 176.106995 1398966.25 190.122406 599553.5 219.161896 833019.8125 220.169601 8217656.0 250.099396 98153544.0 296.141296 66403700.0 END IONS BEGIN IONS PEPMASS=346.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_265.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0182_Ethyl azinphos M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O 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=N/A PUBMED=73665 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579878 SCANS=1 50.0154 32734.099609 51.023201 49148.699219 53.038799 351999.3125 64.978798 35307.199219 77.038597 768000.875 81.033501 36063.5 94.041199 57064.398438 95.049202 1298168.25 96.950798 1750896.5 104.0495 1734334.0 105.033501 1488818.375 105.044701 468881.5 109.010597 458192.90625 110.9664 152340.296875 114.961403 8188838.5 120.044403 120214.203125 120.985298 32747.900391 123.026703 33911.101562 124.982002 235667.296875 126.943703 47622.101562 128.977005 584849.8125 130.039795 223839.296875 132.044403 4883695.0 135.997803 45434.5 136.0215 66275.398438 137.0056 5796791.5 142.938507 3249579.75 142.992706 207204.59375 148.0215 369429.0 149.059906 123702.0 150.054993 413202.90625 152.982803 170049.5 153.000504 282884.40625 153.013199 235033.796875 160.050598 932808.875 164.070801 137877.203125 166.032104 493528.40625 168.977905 65368.199219 170.969803 1670536.625 171.024002 878511.125 172.982407 137903.40625 182.009506 75646.203125 182.039902 39303.699219 185.039597 129634.898438 199.001007 377770.8125 214.938202 116770.703125 216.972107 132267.0 232.949203 2663792.75 260.980408 2052453.625 261.976013 227510.796875 289.011688 534742.0 END IONS BEGIN IONS PEPMASS=376.038 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_266.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0091_Prochloraz M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1 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=N/A PUBMED=86429 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579879 SCANS=1 56.049702 1763456.5 57.057499 462644.09375 59.049301 180267.203125 60.044498 300046.40625 70.028801 19717426.0 70.065201 14521108.0 72.044502 133848.59375 74.060097 491271.8125 84.080704 209843.703125 85.0886 2366402.5 98.059998 626338.1875 106.041901 163365.296875 113.083603 310631.59375 138.010803 221573.296875 158.976196 495241.59375 159.984299 110037.101562 160.955399 122010.0 161.963699 257647.40625 166.005493 323112.0 166.921799 330634.8125 167.013306 433068.6875 173.987305 546165.625 174.971298 1129288.25 179.929703 156895.796875 180.020905 143431.90625 186.9711 63992.699219 187.979202 200370.59375 192.937393 107429.703125 194.916595 2017815.375 194.952896 209735.703125 196.932297 763956.125 201.982101 1679884.75 206.928101 102737.703125 208.052399 153391.0 209.060303 315839.3125 215.997894 143536.796875 222.947998 1783791.875 237.958603 595615.8125 239.974503 785622.375 244.029205 1075377.0 245.037003 593388.8125 265.953796 4167338.75 280.005798 1376913.0 283.9646 207963.203125 297.980103 528976.5 308.000793 52908180.0 340.027008 1381751.625 376.038391 1577577.0 END IONS BEGIN IONS PEPMASS=364.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_267.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0127_Flufenacet M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1 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=N/A PUBMED=119361 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579880 SCANS=1 57.070099 573053.0 83.029198 116552.5 97.0448 2555368.0 104.049599 110280.703125 109.0448 9990032.0 110.0401 208803.0 112.055702 151768.40625 123.024101 600484.875 124.055702 33464464.0 125.039597 213499.90625 132.044296 296292.40625 135.060394 111853.5 137.063705 127914.0 138.034897 145930.5 152.050705 66704092.0 152.087006 9286693.0 166.102707 1030232.8125 194.097702 38023692.0 210.978607 109396.203125 364.073914 1942412.5 END IONS BEGIN IONS PEPMASS=312.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_268.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0490_Prothioconazole-desthio M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1 INCHI="InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2" INCHIAUX=N/A PUBMED=29393 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579881 SCANS=1 56.049702 431440.59375 57.033699 255139.09375 65.038597 581617.1875 67.054298 444246.59375 70.0401 131259616.0 74.999702 486675.8125 83.049103 459762.0 85.088699 290510.40625 89.015297 301590.8125 101.015297 358346.6875 103.054199 854463.5 113.015198 512313.59375 115.054298 754203.8125 116.062103 693276.625 125.015297 42052492.0 128.061798 452154.09375 129.069794 307218.0 130.077606 290033.0 137.015305 284470.09375 139.030899 2725389.25 141.069794 460959.1875 142.077805 1200474.625 143.085693 250580.203125 144.093506 445646.90625 149.015396 311804.09375 151.030899 2197333.5 153.070007 1941204.0 154.077698 2615726.5 155.025803 285348.5 158.976395 599063.375 163.030701 562821.1875 165.0466 312448.1875 177.046494 902149.0 179.061996 525376.1875 189.0466 2661562.25 196.992004 249279.40625 225.023605 231008.796875 269.948608 428297.5 312.066589 141360816.0 END IONS BEGIN IONS PEPMASS=347.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_269.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2536_Oryzalin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O INCHI="InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)" INCHIAUX=N/A PUBMED=4169 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579882 SCANS=1 52.018398 22392.400391 53.002399 20814.199219 56.013302 128523.0 56.049702 10467.099609 57.033699 61138.398438 58.0289 3338.199951 58.0653 17209.800781 59.0494 12911.799805 60.080898 12570.700195 63.985298 18242.199219 64.018303 7565.200195 65.0261 19055.5 66.021301 3843.5 66.033897 5711.5 68.013199 7458.799805 70.0289 6919.899902 70.0653 3600.800049 77.0261 3224.399902 78.033897 47887.800781 79.029099 23215.5 79.041801 4819.299805 80.013199 20672.300781 80.036797 3593.600098 80.0495 7210.399902 84.044403 15069.200195 85.088799 3348.399902 91.029099 3839.300049 91.054199 6638.200195 92.013298 4475.799805 92.036903 27298.900391 92.0495 5954.200195 93.021004 6498.799805 93.0448 16896.800781 93.07 2943.100098 94.028801 7397.200195 94.052597 4432.200195 95.024101 13769.599609 96.008102 4615.5 102.054901 7152.100098 103.054298 4646.899902 104.024498 4001.699951 104.0494 19445.300781 105.021103 2876.0 105.0448 32633.400391 105.057198 6415.0 106.052597 4487.600098 107.024002 7424.600098 108.007896 4139.799805 109.0158 5649.899902 115.054497 4767.0 117.032097 4890.100098 117.0448 6495.799805 117.057404 70556.703125 118.039703 3179.5 118.064903 5165.700195 119.024101 36348.300781 120.055702 6063.700195 120.080704 17596.5 121.039597 23968.199219 122.023903 3152.5 123.018799 4818.0 124.026604 3529.899902 125.034302 2958.699951 130.065201 4734.0 131.024094 3824.699951 131.060303 14104.700195 131.073105 5615.600098 132.018707 3069.399902 132.031693 44083.101562 132.055695 3547.300049 132.080795 51529.5 133.039703 90984.703125 133.052094 6410.399902 134.035095 3287.399902 134.047501 14991.900391 135.018799 6104.600098 135.042603 5431.100098 136.026794 14797.200195 137.034698 4962.5 143.059906 4349.700195 144.101898 20522.0 145.039703 110165.398438 145.076004 19875.099609 145.105194 33361.800781 146.084305 3200.600098 148.014206 20560.5 148.050507 17877.800781 148.075607 17352.5 149.022202 6080.700195 149.034698 43950.199219 150.030106 5224.5 150.042099 3521.800049 151.050003 5325.700195 152.0215 14072.299805 159.055206 6983.0 160.063599 3964.600098 161.045593 3095.5 161.070801 39726.898438 163.050293 3834.5 165.017197 4520.600098 165.029495 7006.399902 166.037094 3180.800049 167.045303 6503.700195 168.016693 5072.299805 170.014404 25880.199219 171.022293 29190.199219 176.081696 3552.100098 177.065994 36604.199219 178.024902 13886.400391 178.073898 15057.400391 179.032501 13628.0 180.040405 13850.700195 182.019699 16046.599609 182.096207 3179.899902 184.035202 12172.0 194.018707 3805.0 196.035294 6577.899902 197.025208 24050.300781 198.014603 408692.09375 201.020599 4946.200195 206.030807 26809.099609 212.012405 39879.101562 213.020401 69377.0 214.016403 3699.399902 214.028503 11995.5 217.015106 22239.300781 218.022705 3735.199951 223.041 4084.399902 224.048904 13087.599609 224.066696 13949.200195 225.057007 26359.199219 227.023605 3068.699951 227.995804 8391.700195 228.007401 115571.703125 229.986603 5966.700195 230.011993 2820.399902 230.023407 13946.0 231.018295 49369.800781 231.979202 4709.700195 232.002396 56832.898438 238.028 4379.799805 240.044006 37024.800781 240.0616 288759.6875 241.0513 7334.100098 241.986801 11856.799805 242.010498 39033.800781 243.018402 296100.3125 244.986206 3330.800049 244.997894 29268.300781 245.981705 371355.5 246.005295 20551.099609 247.013306 352822.8125 255.017899 4167.0 256.038788 48617.398438 256.055511 6591.399902 259.013306 267804.5 263.008301 254154.203125 267.122192 4709.200195 269.034088 34488.0 270.042114 23668.0 271.049591 62753.601562 271.087402 3689.399902 278.007812 6125.299805 287.044586 158032.5 288.028687 642758.375 289.060089 14591.900391 301.060394 124378.101562 305.055206 588422.3125 309.060699 19203.099609 313.096985 26385.900391 329.091797 6736.0 347.102203 2782456.5 END IONS BEGIN IONS PEPMASS=284.141 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_270.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0274_Metolachlor M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCc1cccc(C)c1N(C(C)COC)C(=O)CCl INCHI="InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3" INCHIAUX=N/A PUBMED=4632 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579883 SCANS=1 73.064903 9762565.0 76.978897 2815087.0 91.054199 1182187.25 108.080902 709954.8125 109.064796 385782.59375 117.069901 1021589.125 118.065201 499369.8125 119.085701 1183721.375 120.080704 1283588.5 130.065308 379430.5 131.073105 749079.3125 131.085602 627702.875 132.080795 1103882.75 133.088593 3304414.75 134.096405 12760770.0 135.080399 764498.875 136.112 369563.6875 143.0728 820837.8125 144.080902 902197.875 145.088501 1714005.75 146.096405 5538485.5 147.104095 832069.125 148.112 1513018.875 158.096497 3108009.5 159.104294 1502547.5 160.112106 5137976.5 162.091095 1082940.125 174.128098 791588.125 176.143402 73564512.0 184.052505 3799268.75 194.073196 2229232.5 202.123001 395825.5 212.083694 5567271.5 224.082794 330467.6875 224.120193 567369.1875 252.115005 329699584.0 284.141296 54971064.0 END IONS BEGIN IONS PEPMASS=229.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_271.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0081_Benzophenone-3 M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COc1ccc(C(=O)c2ccccc2)c(O)c1 INCHI="InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" INCHIAUX=N/A PUBMED=3317081 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579884 SCANS=1 53.038799 229677.90625 65.038696 182518.90625 67.054298 172656.796875 77.038597 1363379.5 81.033501 118793.101562 94.041298 222433.59375 95.049103 5009391.0 105.033501 46115456.0 108.020401 306081.1875 123.044098 611906.875 141.054703 105502.703125 151.038895 101408072.0 168.056702 120579.101562 211.075302 105858.101562 229.085907 85562624.0 END IONS BEGIN IONS PEPMASS=330.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_272.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0157_Epoxiconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=CC=CC=C1Cl 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=N/A PUBMED=6426849 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579885 SCANS=1 70.040001 25238856.0 75.023003 1389331.25 77.038597 1580224.875 91.054199 3442133.0 95.028999 590356.125 95.049103 985120.5 101.038498 1871625.125 109.0448 927963.125 113.015297 2464742.75 113.039703 1475633.875 119.049103 2731117.5 121.0448 252602240.0 123.024101 68056544.0 129.0448 10426696.0 138.9944 3447264.25 141.010101 23433714.0 190.077606 432215.0 196.068604 356883.3125 197.076096 299934.6875 231.037292 326268.8125 261.048309 740382.875 274.042908 281402.0 330.080505 141280704.0 END IONS BEGIN IONS PEPMASS=330.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_273.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0432_Metolachlor ESA M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O INCHI="InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)" INCHIAUX=N/A PUBMED=73675 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579886 SCANS=1 73.064903 1676160.875 82.065201 200330.0 108.080902 89096.0 117.070099 49199.0 120.080803 136116.203125 131.073196 62116.800781 132.080795 551916.875 133.088806 213203.703125 133.101196 58272.0 134.096497 628937.8125 135.104294 58787.601562 136.112106 722788.1875 143.085602 256127.59375 144.080795 343877.6875 145.088699 242325.0 145.101196 83923.796875 146.096497 1263207.5 148.075699 79192.0 148.112106 246323.203125 158.096497 337264.0 158.1091 238108.296875 159.104401 339808.1875 160.112106 7689288.0 162.0914 64019.898438 174.127899 3445361.75 175.135696 1326587.375 176.143494 3133228.75 188.107101 514837.5 188.143402 106005.703125 202.122696 12924505.0 216.138901 88097.296875 217.146194 421093.09375 218.154205 158328.203125 232.133102 120191.796875 234.149094 414653.8125 240.069 75152.796875 258.07959 307569.90625 280.099792 132424.203125 298.110992 40890944.0 330.137207 8185291.5 END IONS BEGIN IONS PEPMASS=316.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_274.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0064_Flusilazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 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=N/A PUBMED=3033 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579887 SCANS=1 53.038799 3918596.75 61.010601 2099829.25 77.038597 14175326.0 79.000999 2321392.75 79.054298 5313500.0 81.033501 806997.375 91.054199 11665068.0 94.041298 1777474.75 95.049103 17414358.0 103.054199 3202449.0 105.044701 6426512.5 105.069901 11802979.0 109.031502 2382309.5 109.044701 4248805.0 115.054199 2890774.0 128.062195 1665976.75 129.069702 617785.8125 139.054092 658094.875 141.016693 1172342.0 141.069794 5562485.5 151.037292 1863545.625 152.062103 8715924.0 153.069794 11527930.0 155.085495 1150586.0 159.060501 856909.375 164.061905 2624020.5 165.069901 168059232.0 166.077698 20652620.0 167.032394 1784047.25 168.057098 715087.625 169.028 1078381.0 169.047897 9338276.0 171.043594 10439287.0 171.080399 721819.5 175.022095 2966199.75 178.077606 4243778.0 179.085495 4304613.0 181.075699 1103262.625 181.101105 769170.875 183.060501 7078201.5 183.079895 466404.3125 184.068405 566016.125 185.076096 22565396.0 188.064804 920923.0 189.037598 888408.375 193.075897 674222.3125 199.038406 1038557.0 205.069107 678556.6875 217.048004 4056253.75 219.043503 1702318.0 220.069794 1593802.75 227.068497 3873108.25 231.044006 989867.6875 232.050995 1296837.625 233.059601 630642.0 235.039093 1134355.875 235.058304 1705227.0 237.054306 4518818.5 245.059006 757171.875 245.079407 3294585.0 247.075104 4220856.0 249.054001 778361.625 253.048996 656004.875 265.085205 2571141.5 316.107697 430144800.0 END IONS BEGIN IONS PEPMASS=296.024 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_275.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0235_Diclofenac M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI="InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" INCHIAUX=N/A PUBMED=74867 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579888 SCANS=1 179.072906 104462.296875 180.080597 639834.375 214.041702 38789420.0 215.0495 48646516.0 243.040207 294922.1875 250.018494 25827958.0 278.013397 13993288.0 296.023987 8031105.0 END IONS BEGIN IONS PEPMASS=221.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_276.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=3-Acetylphenanthren M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1 INCHI="InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3" INCHIAUX=N/A PUBMED=86102 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579889 SCANS=1 88.075699 3111.699951 178.078003 4647.100098 179.085495 184419.296875 221.0961 2305002.75 END IONS BEGIN IONS PEPMASS=308.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_277.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0319_Tebuconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 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=N/A PUBMED=3715 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579890 SCANS=1 57.070099 2443147.25 59.049301 3479367.5 67.029198 3335523.5 69.069801 536689.8125 70.040001 313774240.0 71.085602 375650.1875 78.9944 343948.1875 83.085503 2163527.0 95.060402 4271407.0 108.055603 12635908.0 109.058998 719267.1875 109.075996 1078200.5 115.054199 1439384.25 116.062103 1645913.125 123.091698 566291.1875 125.015198 17653248.0 130.077805 690154.6875 136.086899 3574114.25 139.030807 3016854.5 151.030899 9403078.0 164.118195 12385477.0 165.0466 2408336.25 165.121506 745699.375 168.112793 331678.5 179.061493 411759.40625 196.143906 391068.0 207.089493 628947.875 308.152313 202175648.0 END IONS BEGIN IONS PEPMASS=358.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_278.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2328_Indometacin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 INCHI="InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" INCHIAUX=N/A PUBMED=6697 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579891 SCANS=1 51.023102 387753.5 75.022797 311514.90625 79.017799 129007.296875 86.999603 880373.625 93.033501 440674.8125 110.999496 626014.8125 111.044197 180379.5 128.002106 166961.296875 129.010101 2663542.25 131.072693 204711.59375 138.9944 114542224.0 139.0056 6750428.0 159.067902 323969.6875 174.0914 9205125.0 202.086502 179489.796875 220.097 303839.8125 312.078613 506831.5 358.084106 18462166.0 END IONS BEGIN IONS PEPMASS=231.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_279.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="1,9-Benz-10-anthrone" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=C1c2ccccc2-c2cccc3cccc1c23 INCHI=InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H INCHIAUX=N/A PUBMED=64139 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579892 SCANS=1 202.077698 8780502.0 203.085602 9801012.0 230.072205 726415.8125 231.080505 404766912.0 END IONS BEGIN IONS PEPMASS=316.035 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_280.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2254_Efavirenz M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 INCHI="InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" INCHIAUX=N/A PUBMED=43234 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579893 SCANS=1 50.015301 24999.900391 51.023201 273264.6875 53.038799 7054372.5 81.0336 94038.5 138.027695 35087.0 141.069901 24860.199219 142.077606 39657.300781 151.018402 274284.0 154.065002 93490.898438 164.026093 247430.296875 166.065094 238779.703125 167.072998 1575250.625 168.080795 8447915.0 170.052704 90388.398438 174.010406 92635.296875 175.018402 196438.296875 177.057007 38560.601562 182.0168 80197.898438 182.033798 35482.398438 183.995697 32332.900391 184.996307 25269.599609 185.0448 432550.6875 185.063705 114402.5 188.026199 1466490.75 189.038406 622866.625 192.001297 167295.5 195.048004 144660.703125 196.056107 86784.703125 197.063705 461447.5 198.052505 94314.0 198.071106 91800.0 200.007294 243081.703125 200.026306 45456.699219 201.033997 1904754.25 202.041702 1829404.0 203.049698 2723566.25 204.001495 37526.199219 206.016495 50179.199219 206.041199 98447.296875 208.037506 30283.099609 209.044601 286308.8125 210.011505 98926.601562 212.007294 811677.375 212.0168 43962.5 214.046402 29227.099609 215.054199 473209.8125 216.036804 43460.601562 216.061996 806276.8125 217.069901 1091323.25 218.036697 36102.800781 219.024704 185275.0 220.013596 1092442.875 220.032196 89186.898438 222.052597 1966509.5 223.042603 52004.898438 224.007294 4918920.0 226.0233 24032.400391 228.021301 54726.300781 229.029007 298418.0 230.016907 512667.5 230.035599 26390.400391 231.024994 29329.5 232.013794 5543670.0 232.032104 3025969.25 235.060303 567256.125 236.068298 1649777.375 237.015305 685550.875 237.076096 3741606.5 239.030807 126745.796875 243.048996 43403.898438 244.013702 11550640.0 247.039703 106672.5 248.026901 94444.601562 250.023102 2194329.0 251.030502 28542.5 252.038696 1891144.0 256.013214 97196.796875 257.021088 312910.6875 258.011414 149734.09375 263.055206 169994.40625 270.029114 806765.1875 272.044891 4261467.5 276.022614 93703.101562 278.018005 1080645.375 296.028809 125060.203125 298.024292 846576.875 316.034912 3849261.0 END IONS BEGIN IONS PEPMASS=342.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_281.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0232_Propiconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl 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=N/A PUBMED=4920 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579894 SCANS=1 53.002399 363957.3125 53.997601 114744.296875 67.054298 1090423.5 69.069901 33716832.0 70.040001 3818067.0 87.080399 389604.09375 122.999702 162992.59375 158.976303 76131904.0 169.005005 122766.101562 172.955597 2212636.0 172.992096 486595.09375 186.971207 4153530.75 190.966003 1245482.0 204.981796 3733486.25 220.0271 116449.703125 256.003815 275834.6875 259.028687 1103031.5 273.044403 771486.875 342.077209 92810136.0 END IONS BEGIN IONS PEPMASS=315.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_282.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0221_Progesterone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI="InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3" INCHIAUX=N/A PUBMED=51369 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579895 SCANS=1 55.018101 484735.09375 67.054298 1752598.75 69.069901 1652322.375 71.049202 1153583.75 79.054199 6809145.0 81.069901 7497771.0 83.049103 6102340.5 85.064796 3776120.75 91.0541 2050434.625 93.069901 3394556.25 95.049103 516566.40625 95.085503 5152012.0 97.064796 144627712.0 105.069901 3125766.0 107.049202 404347.6875 107.085503 3258817.75 109.064796 118683000.0 111.080399 438855.8125 117.069801 767965.625 119.085503 4050873.75 121.064796 1020087.8125 121.101097 3490758.5 123.080399 10626579.0 129.069901 453872.1875 131.085495 2925661.5 133.101196 3511858.25 135.080399 203086.703125 135.116699 1710998.5 137.0961 1593564.25 143.085602 1002654.0 145.101105 3897441.75 147.116699 3291288.5 149.095993 1219414.875 149.132294 971166.875 151.111603 690735.375 155.085495 397719.90625 157.101105 1834042.5 159.116699 4130232.75 161.0961 394613.59375 161.132401 2154752.5 163.111603 2125855.0 163.147903 769193.875 169.101196 665072.625 171.116806 2396930.75 173.132507 3149636.5 175.112305 321313.8125 175.148102 1178774.5 177.127396 2831930.75 179.1427 390733.40625 183.116699 1271816.75 185.132599 1357336.875 187.111801 445292.40625 187.148102 1417481.125 189.127304 1291851.75 189.163498 766125.375 191.143005 938687.8125 195.116699 216457.203125 197.132599 1221488.25 199.148193 1093496.5 201.127396 493033.90625 201.163696 2267453.5 203.143005 384131.8125 205.158493 206988.40625 209.132401 706503.1875 211.147797 562391.875 213.163803 1749098.375 215.142899 1013901.3125 215.179504 2215216.5 219.174393 521074.1875 223.147995 1538748.25 225.1633 395196.3125 227.143204 230331.296875 227.179398 1376965.125 229.158493 920437.375 231.174393 405284.40625 233.189896 806246.6875 237.163605 628685.375 239.179306 2698151.0 241.158295 1378404.75 245.190399 754230.375 251.179504 422896.0 253.194901 1403604.875 255.174103 509131.8125 255.210693 3410191.0 257.189301 712534.125 269.226593 235936.296875 271.2052 530022.3125 273.2211 1937370.5 279.210785 4627982.0 297.221313 12298523.0 315.231903 192575456.0 END IONS BEGIN IONS PEPMASS=326.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_283.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2329_Benalaxyl M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C 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=N/A PUBMED=53423421 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579896 SCANS=1 65.038597 497298.1875 91.054199 58677508.0 105.069801 302760.90625 106.065002 453231.40625 107.072899 155290.90625 118.065102 144442.0 120.080803 375537.40625 121.088501 30084514.0 122.096298 2466727.0 131.085602 240467.0 133.088196 420077.3125 148.111893 106403408.0 208.133102 39869828.0 211.1353 120749.703125 266.153809 14936248.0 294.148712 39971332.0 326.174988 21486014.0 END IONS BEGIN IONS PEPMASS=232.052 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_284.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0195_2-(2-(Chlorophenyl)amino)benzaldehyde M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClC1=CC=CC=C1NC1=CC=CC=C1C=O INCHI="InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H" INCHIAUX=N/A PUBMED=3017 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579897 SCANS=1 168.081406 47719.601562 178.065094 351636.6875 179.0728 308190.40625 180.080704 1288020.0 196.075806 236507.59375 197.084305 153289.59375 213.034805 44048.898438 214.041702 37308196.0 232.052307 1745882.125 END IONS BEGIN IONS PEPMASS=305.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_285.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0033_Diazinone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)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=N/A PUBMED=86210 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579898 SCANS=1 70.065201 5021269.5 84.044403 14476990.0 96.950798 18479134.0 98.096497 774436.375 98.9842 2947699.75 100.021599 19003216.0 109.004898 5305052.5 110.9664 2241385.0 112.999901 718044.625 114.961403 88218576.0 124.982002 3123911.5 128.977005 4804262.0 142.992905 1390553.25 153.102295 222463184.0 168.072205 1223011.125 169.079407 399420864.0 171.024002 3022094.25 181.133606 7496407.0 197.110703 1621660.25 231.0354 1204945.375 249.045807 2112411.5 277.077209 3231589.0 305.10849 523535232.0 END IONS BEGIN IONS PEPMASS=320.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_286.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2227_Metconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 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=N/A PUBMED=8289 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579899 SCANS=1 59.049301 740808.625 67.054298 454647.09375 69.069901 903919.1875 70.040001 387390848.0 81.07 1188998.25 95.085503 4198041.0 107.085503 1621028.0 109.101196 423047.40625 125.015198 26358388.0 139.030807 2123321.75 142.077606 576782.875 151.030701 1131332.625 163.030899 1683180.5 165.0466 387853.40625 177.046494 5094110.5 191.062103 1649987.125 233.109299 2459703.0 320.152496 290455328.0 END IONS BEGIN IONS PEPMASS=327.078 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_287.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Triphenylphosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 INCHI="InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" INCHIAUX=N/A PUBMED=6422843 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579900 SCANS=1 51.023201 708761.875 53.038799 2881821.75 65.038696 423876.8125 77.038597 7379154.0 81.033501 488080.40625 93.033501 522129.1875 94.041298 1507389.375 95.049202 16426502.0 98.9842 520288.8125 105.044701 4913921.5 109.064796 368813.5 111.043999 301036.3125 121.028397 313608.5 138.994095 340904.5 141.069794 421631.1875 143.085495 238655.296875 151.054199 1060601.375 152.062103 27726410.0 153.069901 29045998.0 157.004898 437253.3125 168.057007 7790078.0 169.064804 2673304.5 170.072601 469288.0 171.080399 4142811.5 175.015503 2484613.0 179.060303 849669.5 181.075897 381150.40625 187.030807 1489422.625 202.077698 1130148.75 203.085602 341966.90625 215.025604 7481457.0 216.034103 431684.5 226.078003 286739.3125 227.085495 1942615.5 228.093399 10305158.0 229.101303 5710035.5 233.036301 40018040.0 244.088699 345008.40625 247.052002 2006446.25 251.046799 21490698.0 291.057098 524699.1875 309.067505 1669337.375 326.071014 228286.203125 327.078186 214828992.0 END IONS BEGIN IONS PEPMASS=388.106 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_288.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2539_Pyraclostrobin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 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=N/A PUBMED=7013 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579901 SCANS=1 65.038803 117051.796875 75.044098 766257.125 77.038597 175802.90625 78.033897 120020.796875 78.046501 127745.203125 79.054298 508584.5 89.038399 126489.796875 91.041702 131571.40625 91.054199 2500636.0 94.041397 389724.5 95.049103 156274.0 98.999603 104718.5 104.0495 4073915.25 105.057297 12011035.0 106.065102 2460791.0 107.049004 162052.796875 107.072998 933504.1875 108.044296 89259.296875 109.064697 847840.625 116.0495 897048.875 117.057404 863144.375 118.065201 3914451.25 119.036598 6445874.5 119.072998 325936.6875 120.044403 5242742.5 121.064903 1638764.25 123.067902 1402018.5 126.010498 510341.1875 128.0495 647432.8125 129.010101 164966.5 129.057205 166145.09375 130.028702 993940.6875 130.065201 108877.398438 132.044403 12055765.0 133.0522 28891530.0 134.023499 625915.375 134.060104 7764725.0 135.067902 437980.1875 137.059692 176388.59375 137.083496 94327.703125 138.010498 307955.8125 139.005798 538130.125 144.044693 122766.101562 144.080902 161777.5 146.060104 2381122.75 147.031601 107261.101562 148.039307 800119.375 149.047195 31990146.0 151.018402 115287.296875 151.063004 725493.6875 156.044403 313277.40625 159.055405 358475.6875 162.054993 16203627.0 163.062805 74861488.0 164.070602 38523148.0 166.086197 1046461.0 174.054993 919230.875 179.0009 95026.296875 179.057693 1031514.375 180.020996 132596.59375 181.015793 89736.703125 185.071106 98228.296875 188.070694 190838.59375 191.081497 426486.09375 193.016205 323809.09375 194.081299 88546712.0 196.097305 125267.898438 204.080704 169710.0 207.031403 89227.203125 216.065201 629254.375 218.083694 907621.625 219.091202 143261.296875 232.0755 181059.59375 233.094696 427841.09375 234.079498 153901.796875 241.052597 194416.90625 243.079498 887585.875 253.052795 1726278.75 261.089905 1737151.625 267.056 169782.40625 268.06369 440838.0 280.063507 499962.3125 281.048004 563802.375 288.076813 125308.398438 296.058685 23740262.0 298.074493 413328.09375 299.057709 93574.296875 300.064514 91096.5 324.053711 4185817.75 328.084595 463974.3125 356.079895 4942839.0 357.087006 523836.5 388.10611 7729760.5 END IONS BEGIN IONS PEPMASS=220.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_289.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=N-phenyl-1-naphthylamine M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32 INCHI="InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H" INCHIAUX=N/A PUBMED=8679 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579902 SCANS=1 65.038696 4765222.0 92.0494 54156268.0 93.057198 12853127.0 104.0494 990998.0 115.054199 22286870.0 124.075699 1661269.0 127.054398 932252.125 128.061996 22658944.0 142.065094 25905952.0 143.072906 248257568.0 155.060303 1032926.125 178.077606 1790009.625 193.101196 2243719.75 202.077896 4547206.5 203.085495 12793718.0 204.081207 3371772.5 204.093307 1130006.75 205.088593 9240188.0 218.096207 3215820.5 219.104706 6596482.5 220.112 911420352.0 END IONS BEGIN IONS PEPMASS=220.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_290.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=N-Phenyl-2-naphthylamin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1 INCHI="InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H" INCHIAUX=N/A PUBMED=4044 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579903 SCANS=1 65.038696 994999.5 92.0495 10826245.0 93.057297 2590309.0 104.0495 269800.8125 115.054199 4424522.0 124.0756 241457.0 128.061996 4734053.5 142.065094 5348327.5 143.072906 49743932.0 178.077606 387993.0 193.101898 415011.8125 202.077698 714216.125 203.085403 2573811.0 204.0811 759271.125 204.093002 297732.6875 205.088699 1631567.5 218.0961 481656.5 219.105103 1228454.5 220.112 171591408.0 END IONS BEGIN IONS PEPMASS=242.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_291.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0246_Mefenamic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Cc1cccc(Nc2ccccc2C(O)=O)c1C INCHI="InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)" INCHIAUX=N/A PUBMED=86173 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579904 SCANS=1 180.080597 1912380.25 181.088593 842067.1875 208.075607 2243723.25 209.083603 54013548.0 222.091202 1758174.875 223.099503 1152738.625 224.106995 411735424.0 242.117599 38070304.0 END IONS BEGIN IONS PEPMASS=406.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_292.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2528_Difenoconazole M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 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=N/A PUBMED=7547 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579905 SCANS=1 70.0401 567193.125 86.999496 153321.203125 126.994598 282314.5 129.010101 352879.6875 129.069901 1253844.375 139.005707 825282.125 139.030899 484771.40625 141.009995 1078080.0 152.062103 3232464.5 153.069901 1434396.125 163.031006 287902.90625 164.038605 1770058.875 181.064697 1706225.375 187.030899 3298045.25 188.038696 9848140.0 215.025497 1102343.75 216.033295 833678.1875 223.007599 5717790.5 251.002502 144259408.0 256.064911 256773.0 261.994598 602383.1875 263.003601 494434.8125 264.981812 5854790.5 273.031189 157847.59375 291.033813 3418746.25 323.023712 2146670.25 337.039307 12752695.0 406.072113 103909592.0 END IONS BEGIN IONS PEPMASS=314.985 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_293.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0322_Triclocarban M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1 INCHI="InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" INCHIAUX=N/A PUBMED=62020 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579906 SCANS=1 65.038696 33740.398438 92.0494 34626.601562 93.057297 8486202.0 98.999603 87584.5 126.010498 2661946.5 127.018303 17371686.0 128.026093 14351087.0 132.960495 71417.203125 154.005402 1177073.375 159.971497 1472317.125 161.987106 14567645.0 187.9664 619110.625 314.985291 30669090.0 END IONS BEGIN IONS PEPMASS=252.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_294.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0138_Prosulfocarb M+H PI=CASMI DATACOLLECTOR=CASMI2016 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=N/A PUBMED=91735 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579907 SCANS=1 65.038696 5160305.0 86.059998 16210704.0 91.054199 599956288.0 100.112198 1139992.375 128.106995 89875088.0 192.174805 1135115.75 252.141602 148000512.0 END IONS BEGIN IONS PEPMASS=395.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_295.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0063_Diflufenican M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1 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=N/A PUBMED=2347 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579908 SCANS=1 78.033897 67039.296875 95.012802 55830.5 96.044403 284016.1875 122.023804 66590.0 140.034698 116828.5 141.057205 79413.0 145.026093 43953.300781 158.039795 32780.800781 169.0522 416431.59375 172.037003 57129.398438 178.027298 75656.0 183.041595 962667.375 185.050995 109247.101562 188.050995 51919.601562 190.046204 759344.625 191.054092 79646.601562 196.038696 33274.5 197.047195 31626.199219 198.054703 93199.398438 210.052505 595960.125 213.045898 94407.703125 214.048706 97777.203125 216.0457 80158.703125 218.041199 1059274.5 219.048904 488401.0 233.052094 1211399.0 238.047394 3368421.0 246.036102 4939720.5 265.05481 296754.3125 266.042297 29899000.0 284.052887 2018071.75 298.06839 131025.296875 307.068298 105925.898438 335.0625 331191.8125 355.069 208399.90625 357.065796 111985.0 375.075287 596988.125 377.070709 335698.8125 395.081512 22458590.0 END IONS BEGIN IONS PEPMASS=313.143 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_296.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Phthals?_urebenzbutylester M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1 INCHI="InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3" INCHIAUX=N/A PUBMED=3026 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579909 SCANS=1 57.070099 484887.59375 65.038696 1114552.875 91.054199 95839864.0 121.028397 451610.3125 149.023407 38003172.0 163.038895 686730.1875 181.0495 626795.125 205.085999 3102814.25 END IONS BEGIN IONS PEPMASS=279.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_297.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Dibutyl phthalate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC INCHI="InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" INCHIAUX=N/A PUBMED=9578570 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579910 SCANS=1 57.070099 423217.40625 65.038597 42516.699219 93.0336 20765.699219 121.028503 307957.3125 121.039398 30915.199219 149.023407 15447920.0 163.039093 370617.3125 167.033997 20562.699219 181.049606 393853.8125 205.086105 513754.6875 END IONS BEGIN IONS PEPMASS=409.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_298.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0065_Trifloxystrobin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CO\N=C(/C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)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=N/A PUBMED=6540 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579911 SCANS=1 79.054199 825472.375 89.038498 3839010.75 90.046303 720607.8125 91.054199 6496000.5 101.019798 1115801.125 103.054199 1221642.875 105.069801 5409063.0 109.064796 733082.6875 115.054298 829500.875 116.0494 62060600.0 117.057198 8921239.0 118.041298 419757.0 118.065102 8184431.5 119.049202 2734619.25 119.072998 614025.875 128.049393 387256.8125 130.065094 5711629.0 131.072906 43581484.0 132.044403 4398893.0 132.080704 26581498.0 134.059998 5470606.5 143.030304 1319762.125 145.025894 54971168.0 146.059998 19290132.0 147.067795 3298485.0 148.075607 3518044.25 149.047104 623671.1875 159.041901 719900.1875 161.047104 3921713.75 162.091293 4650328.5 163.036301 3141165.25 173.032104 16820504.0 174.054993 466851.0 175.062897 1845818.375 178.085907 1176558.5 186.052505 285920256.0 192.065903 433436.5 206.0811 73196944.0 409.136993 27088734.0 END IONS BEGIN IONS PEPMASS=399.251 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_299.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0321_Tri(butoxyethyl)phosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC INCHI="InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" INCHIAUX=N/A PUBMED=3391107 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579912 SCANS=1 53.038799 600191.8125 55.054401 18882920.0 57.070099 49134664.0 59.049301 3910319.5 83.085503 12139197.0 89.059799 450968.6875 98.9842 14932583.0 101.0961 12755618.0 124.999802 3528435.25 143.010406 6689065.5 145.122803 95874.796875 151.015701 102165.703125 169.026001 124308.796875 199.072998 32104290.0 225.088593 1057697.125 243.099304 1032410.6875 255.135803 210336.09375 299.161896 46682764.0 343.187988 176916.203125 399.250793 35219552.0 END IONS BEGIN IONS PEPMASS=308.004 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_300.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0466_Quinoxyfen M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 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=N/A PUBMED=91688 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579913 SCANS=1 75.023102 705925.1875 95.029602 1032879.5 113.039703 2397011.0 122.999496 888525.8125 123.035301 3643652.0 133.052094 756773.625 150.010498 3502655.5 162.010406 3928068.0 166.005493 872776.875 168.020996 2868685.5 183.971497 1331035.125 184.979004 924388.6875 195.971603 807387.375 196.979294 66764092.0 209.0634 1463250.125 210.071503 989490.8125 212.973694 1202889.5 213.981995 32728588.0 217.021606 687084.875 225.034195 1287329.125 228.969193 19808886.0 237.058197 4333567.0 238.065994 862381.375 244.032394 9695990.0 245.040207 14079300.0 253.029099 1698138.25 254.036697 1468020.5 260.002014 910648.3125 272.027191 55602476.0 273.035187 1516468.25 280.009094 5843794.0 287.997589 4026871.25 308.003906 682862592.0 END IONS BEGIN IONS PEPMASS=282.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_301.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=1009_DCOIT M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O INCHI="InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3" INCHIAUX=N/A PUBMED=79633 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579914 SCANS=1 53.002399 308342.6875 55.054401 215212.703125 57.070099 22402594.0 69.07 227991.296875 71.085602 23764184.0 126.916901 510914.40625 134.953995 703752.125 151.912292 358097.3125 169.922806 94766344.0 282.048187 51421056.0 END IONS BEGIN IONS PEPMASS=255.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_302.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2-Isopropylthioxanthone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)C1=CC2=C(SC3=CC=CC=C3C2=O)C=C1 INCHI="InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3" INCHIAUX=N/A PUBMED=29732 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579915 SCANS=1 184.033997 1725401.125 185.041504 447005.90625 212.029297 231912.796875 213.036896 124025976.0 239.053406 443158.59375 240.060806 608375.1875 255.083893 145861056.0 END IONS BEGIN IONS PEPMASS=345.077 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_303.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2537_Oxadiazone M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl 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=N/A PUBMED=3294375 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579916 SCANS=1 53.002602 61378.5 57.070099 1243832.875 84.080803 68452.203125 84.983902 19212.300781 94.028801 21478.0 111.994904 54053.101562 112.978798 218786.90625 120.960602 59227.300781 122.023598 22156.800781 127.989799 159280.703125 128.997604 374791.09375 129.981598 52198.398438 130.005295 88689.398438 139.005707 54212.898438 139.989594 106997.203125 140.973694 548244.8125 147.971497 389959.6875 148.002701 178399.796875 148.955597 1693768.25 155.000504 75948.796875 155.984695 626526.6875 156.992203 17396.199219 163.9664 98004.601562 173.950806 892926.1875 175.966507 584241.625 176.9505 12841598.0 182.995605 218491.59375 183.979706 2341018.75 184.003006 162368.0 184.987503 11205482.0 191.961395 97575.5 195.068604 90712.5 201.945694 1041258.3125 202.9534 154036.90625 202.977707 84161.398438 208.976593 66861.898438 218.972595 197209.5 219.956299 14217690.0 223.063004 52989.101562 224.070999 21557.099609 233.971497 22583.099609 239.057999 29085.400391 246.967407 30856.599609 259.039703 163545.203125 285.063812 57074.800781 303.029907 16854656.0 307.062408 29513.5 321.040192 23084.900391 335.055695 190472.90625 345.076904 9125142.0 END IONS BEGIN IONS PEPMASS=377.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_304.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0513_Picolinafen M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1 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=N/A PUBMED=2730 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579917 SCANS=1 53.002399 150290.59375 73.0084 487157.3125 101.019699 94486.296875 113.039703 259001.796875 123.035301 326112.8125 141.057404 134282.203125 143.030396 93282.703125 145.025894 1874214.125 163.036499 468677.1875 173.032196 1944591.5 183.041595 1019281.3125 188.050705 253135.59375 190.046295 2231897.5 196.037994 68842.296875 210.052505 2576874.25 218.041199 770890.8125 236.051804 2403338.0 238.047394 48883908.0 243.056595 78480.398438 256.058014 68171888.0 257.064087 238924.59375 270.073608 2070661.75 284.053009 7184179.5 289.076996 573487.0 298.068787 215608.203125 309.083405 697032.8125 329.089996 410671.6875 337.078491 2252558.0 357.084595 1827780.625 359.080292 30883734.0 377.090912 60300776.0 END IONS BEGIN IONS PEPMASS=349.934 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_305.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Chlorpyrifos M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl 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=N/A PUBMED=5543 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579918 SCANS=1 64.978798 12565.900391 78.940201 3824.899902 96.950699 245315.203125 106.945 7196.200195 110.966499 34404.0 112.999702 19892.0 114.961304 2261239.75 124.982002 49626.199219 128.976898 139824.09375 132.971802 3813.199951 133.955795 50361.699219 142.992599 44289.800781 146.987396 3669.899902 150.917099 2851.100098 153.013306 16601.300781 157.008408 15381.700195 171.023895 312991.59375 177.927902 5561.299805 179.961197 84270.0 186.037994 3264.300049 195.938293 2938.300049 197.927399 2148848.5 212.897293 7317.600098 213.904602 225503.796875 224.0495 3403.399902 225.958405 15851.799805 275.860504 62966.101562 277.894592 4021.399902 293.870911 267775.1875 303.89209 7135.399902 307.887085 17052.5 321.902313 581769.6875 349.933685 821762.6875 END IONS BEGIN IONS PEPMASS=304.009 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_306.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=2544_Triallate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI="InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3" INCHIAUX=N/A PUBMED=9183 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579919 SCANS=1 53.002399 26902.300781 58.0653 104201.101562 78.940399 19371.800781 80.9561 9864.099609 82.945 645350.8125 86.059998 4217617.0 96.960701 70253.296875 104.956001 36993.398438 111.116798 25353.0 118.031998 54537.199219 128.106995 1452791.5 140.932602 871229.625 142.9216 6139770.5 160.079102 58826.0 176.909302 93565.601562 201.904495 31756.0 218.955994 21215.800781 219.915298 33392.699219 261.962189 713472.6875 304.009094 9212548.0 END IONS BEGIN IONS PEPMASS=280.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_307.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="Dibenz[a,h]acridine" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=C1=CC=C2C(C=CC3=NC4=C(C=CC5=CC=CC=C45)C=C23)=C1 INCHI=InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H INCHIAUX=N/A PUBMED=22571 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579920 SCANS=1 278.095795 58369.101562 279.103912 140571.5 280.111908 31494338.0 END IONS BEGIN IONS PEPMASS=362.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_308.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME="2-Ethylhexyl 2-cyano-3,3-diphenylacrylate" M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI="InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3" INCHIAUX=N/A PUBMED=699414 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579921 SCANS=1 53.038799 27471.0 57.07 566333.125 68.9972 29500.900391 71.085602 661419.3125 95.049202 69496.898438 104.0494 169804.40625 105.033501 2428747.75 113.1325 15338.200195 128.049393 27832.599609 129.033493 108794.398438 147.044006 125531.5 153.069901 32429.099609 154.028397 14415.5 157.028397 156405.203125 165.069595 25887.5 167.085495 12310.299805 175.039001 96423.398438 176.061798 101602.898438 177.069794 425089.3125 178.077499 79735.898438 179.085403 60287.898438 181.065308 25789.099609 182.096298 141215.09375 183.080399 45285.398438 195.080795 74651.398438 203.072906 459534.59375 204.080795 2564356.0 205.076004 126720.296875 206.096497 156119.40625 207.080307 70928.796875 222.0914 123620.5 232.075699 9349009.0 236.106903 54310.0 250.086304 10475952.0 264.102112 139448.796875 282.112396 74470.796875 362.211212 16032.299805 END IONS BEGIN IONS PEPMASS=179.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_309.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Methoxycinnamic acid M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=COC1=CC=C(\C=C\C(O)=O)C=C1 INCHI="InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+" INCHIAUX=N/A PUBMED=11833 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579922 SCANS=1 77.038803 17929.800781 79.054298 211035.0 90.046402 31550.300781 91.054298 19654.099609 94.041397 13452.5 95.049103 30372.900391 103.054199 227850.09375 105.069901 203057.09375 109.064796 61195.5 118.041298 352911.0 132.068405 15441.099609 133.064804 3610932.0 137.059692 88651.296875 146.036194 15139.5 146.994904 21871.099609 161.059692 11865142.0 179.070404 161281.796875 END IONS BEGIN IONS PEPMASS=161.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_310.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=4-Methylcoumarin M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CC1=CC(=O)OC2=CC=CC=C12 INCHI="InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3" INCHIAUX=N/A PUBMED=8343 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579923 SCANS=1 59.0494 3216.300049 79.054298 79828.203125 90.046402 19995.599609 91.054398 14388.900391 95.049202 4994.700195 101.059799 11530.200195 103.054298 74392.898438 105.044899 4435.299805 105.069901 74101.398438 117.069901 3081.0 118.041397 131953.703125 133.064896 966354.1875 146.036407 4623.200195 161.059799 1237729.375 END IONS BEGIN IONS PEPMASS=391.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_311.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=Di(2-ethylhexyl)phthalate (DEHP) M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC INCHI="InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" INCHIAUX=N/A PUBMED=9275 SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579924 SCANS=1 57.070099 10143480.0 65.038597 511509.09375 71.085701 16105630.0 93.033501 413773.90625 113.132599 1283183.125 121.028603 2821603.25 121.039703 363531.09375 149.023499 123207080.0 163.039093 3117786.75 167.034103 15592827.0 181.049606 2586962.75 279.159485 2500050.75 391.284912 281438.8125 END IONS BEGIN IONS PEPMASS=323.235 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=Training_312.mgf SEQ=*..* IONMODE= Positive ORGANISM=CASMI NAME=0827_Bis(2-ethylhexyl)phosphate M+H PI=CASMI DATACOLLECTOR=CASMI2016 SMILES=CCCCC(CC)COP(O)(=O)OCC(CC)CCCC INCHI="InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)" INCHIAUX=N/A PUBMED= SUBMITUSER=lfnothias LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000579925 SCANS=1 57.070099 592693.375 71.085602 890637.6875 98.9842 6920039.0 113.132599 42428.601562 116.994797 39000.101562 131.0103 65117.800781 END IONS