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ORGANISM=GNPS-SELLECKCHEM-FDA-PART2 NAME=XL-184 free base (Cabozantinib) [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C12=C(C(=CC=N1)OC3=CC=C(C=C3)NC(C4(C(NC5=CC=C(C=C5)F)=O)CC4)=O)C=C(C(=C2)OC)OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078017 USI=mzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078017 SCANS=1285 44.898399353027344 176.0 45.043888092041016 140.0 45.280643463134766 208.0 45.295379638671875 156.0 45.68964767456055 180.0 46.0580940246582 196.0 46.12971496582031 140.0 46.25281524658203 180.0 46.296142578125 172.0 46.56332015991211 148.0 46.685638427734375 160.0 46.89530563354492 176.0 47.02488327026367 152.0 47.0713005065918 148.0 47.23667907714844 200.0 47.248992919921875 148.0 47.264041900634766 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2002.0794677734375 144.0 2002.900634765625 180.0 END IONS BEGIN IONS TITLE=CCMSLIB00000078085 PEPMASS=312.232636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=27.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=77f51c88eb8b467eb4a01dd2d0cb90d2/Plate2_1_20_GG5_01_16493.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SELLECKCHEM-FDA-PART2 NAME=Biperiden hydrochloride [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C1(=CC(=CC=C1)C(CCN2CCCCC2)(C3CC4C=CC(C4)3)O).Cl INCHI=InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H INCHIAUX=RDNLAULGBSQZMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078085 USI=mzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078085 SCANS=1180 45.98582077026367 204.0 46.58296585083008 272.0 46.73931884765625 172.0 46.8836669921875 144.0 47.11699676513672 168.0 47.48522186279297 140.0 47.57029724121094 172.0 47.67193603515625 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244.0 2001.9161376953125 192.0 END IONS BEGIN IONS TITLE=CCMSLIB00000078132 PEPMASS=368.10495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=29.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=77f51c88eb8b467eb4a01dd2d0cb90d2/Plate2_41_60_GG7_01_16495.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SELLECKCHEM-FDA-PART2 NAME=Omeprazole (Prilosec) [M+Na]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C1=C(C=C2C(=C1)NC(=N2)S(=O)CC3=C(C(=C(C=N3)C)OC)C)OC 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=SUBDBMMJDZJVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078132 USI=mzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078132 SCANS=1082 48.301307678222656 156.0 61.07747268676758 148.0 61.699684143066406 156.0 62.260643005371094 176.0 73.816162109375 148.0 74.1534194946289 168.0 77.70856475830078 196.0 79.18580627441406 140.0 80.51971435546875 180.0 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1998.3228759765625 164.0 1998.7410888671875 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00000078473 PEPMASS=230.028992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=77f51c88eb8b467eb4a01dd2d0cb90d2/Plate7_41_60_GD4_01_15769.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SELLECKCHEM-FDA-PART2 NAME=Clonidine hydrochloride (Catapres) [largely precursor] [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C1(=CC=C(C(=C1Cl)NC2NCCN=2)Cl).Cl INCHI=InChI=1S/C9H9Cl2N3.ClH/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;/h1-3H,4-5H2,(H2,12,13,14);1H INCHIAUX=ZNIFSRGNXRYGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078473 USI=mzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078473 SCANS=949 45.28738021850586 164.0 45.314170837402344 164.0 45.4495964050293 156.0 45.99601745605469 144.0 46.06218338012695 140.0 46.80815124511719 140.0 47.61914825439453 180.0 48.08176040649414 160.0 48.28070831298828 172.0 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445.1548156738281 376.0 619.1370239257812 152.0 624.1142578125 148.0 1250.577392578125 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00000078505 PEPMASS=288.164093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=77f51c88eb8b467eb4a01dd2d0cb90d2/Plate8_21_40_GC10_01_15763.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SELLECKCHEM-FDA-PART2 NAME=Ritodrine hydrochloride (Yutopar) [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C1(=C(C=CC(=C1)[C@]([C@@](NCCC2=CC=C(C=C2)O)([H])C)([H])O)O).Cl INCHI=InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m1./s1 INCHIAUX=IDLSITKDRVDKRV-JSUROZADSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078505 USI=mzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078505 SCANS=971 48.05727005004883 184.0 49.93661880493164 208.0 50.325565338134766 176.0 50.8039436340332 140.0 53.72610092163086 204.0 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377.4342956542969 164.0 377.50811767578125 124.0 377.6075744628906 140.0 378.0943298339844 172.0 378.14697265625 4380.0 378.33642578125 156.0 378.5208740234375 180.0 378.7447814941406 96.0 379.0399475097656 144.0 379.1506042480469 940.0 379.1950378417969 160.0 380.1409912109375 124.0 380.26153564453125 148.0 380.3520202636719 128.0 380.4284362792969 108.0 381.58551025390625 116.0 510.1363830566406 176.0 619.4775390625 152.0 703.6630859375 172.0 1598.192138671875 208.0 1609.39111328125 140.0 1781.1591796875 184.0 END IONS BEGIN IONS TITLE=CCMSLIB00000078509 PEPMASS=748.498962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=39.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=77f51c88eb8b467eb4a01dd2d0cb90d2/Plate8_21_40_GC10_01_15763.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SELLECKCHEM-FDA-PART2 NAME="Clarithromycin (Biaxin, Klacid)" [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha 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INCHI=InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/t11-,12?,13?,16?;/m1./s1 INCHIAUX=FUHFQQPUHNRIQM-KAPAFUSYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078602 USI=mzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078602 SCANS=1097 45.348419189453125 160.0 46.14265441894531 192.0 46.211631774902344 172.0 46.69184112548828 216.0 47.037925720214844 184.0 48.216434478759766 140.0 48.49878692626953 164.0 49.86526107788086 192.0 50.88660430908203 184.0 51.72486877441406 144.0 53.301273345947266 152.0 53.75706481933594 212.0 53.970333099365234 180.0 61.389984130859375 192.0 65.64691162109375 256.0 65.67594146728516 164.0 69.09362030029297 160.0 69.46305084228516 192.0 69.79022216796875 144.0 71.76265716552734 176.0 72.16112518310547 140.0 73.86518096923828 200.0 74.83137512207031 168.0 77.0287094116211 160.0 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