BEGIN IONS TITLE=CCMSLIB00016151896 PEPMASS=465.196923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=FTI-2153 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1 INCHI=InChI=1S/C25H30N4O3S/c1-17-6-4-5-7-20(17)22-12-18(13-26-14-19-15-27-16-28-19)8-9-21(22)24(30)29-23(10-11-33-3)25(31)32-2/h4-9,12,15-16,23,26H,10-11,13-14H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=KZCMMZOLCBZLNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151896 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151896 SCANS=1028 115.0948715209961 1694.957763671875 119.9955825805664 1647.2442626953125 120.70552825927734 1803.553955078125 167.0867156982422 5294.05615234375 197.4740447998047 1828.55517578125 206.0741729736328 2027.9774169921875 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=RWJ-56423 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)N1CC(O)CC1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1 INCHI=InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23) INCHIAUX=VXDAVYUFYPFGDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151918 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151918 SCANS=1233 53.19011306762695 1547.9549560546875 57.975074768066406 9249.240234375 64.28761291503906 1295.4228515625 79.45611572265625 1527.04296875 87.42620849609375 1606.989501953125 94.28309631347656 1535.92724609375 124.0228271484375 2085.47265625 129.0675048828125 2962.325439453125 130.05677795410156 1666.519287109375 134.00704956054688 81904.703125 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151920 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151920 SCANS=2358 53.097537994384766 1814.0570068359375 57.03390884399414 2085.736328125 59.327232360839844 2042.636474609375 62.99357986450195 2203.766845703125 82.00550842285156 5704.99755859375 87.4231185913086 2116.67822265625 92.02639770507812 32042.6171875 93.03433227539062 2923.677734375 95.01353454589844 33760.0390625 96.04531860351562 2861.901123046875 106.06591796875 6511.66357421875 108.02159881591797 63919.0234375 122.02471923828125 261554.546875 123.0326919555664 2152.1708984375 140.03524780273438 80447.0546875 148.04017639160156 2316.805419921875 149.04840087890625 8569.216796875 150.0557403564453 16876.265625 152.88673400878906 2450.70458984375 162.05630493164062 4832.69189453125 164.07156372070312 30459.66796875 166.01451110839844 95026.9453125 188.10784912109375 3706.746337890625 190.05148315429688 5328.60107421875 207.05332946777344 4855.26708984375 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DATACOLLECTOR=Nina Zhao SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)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=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151923 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151923 SCANS=1334 51.439659118652344 1345.9990234375 53.6842041015625 1333.606689453125 69.05709838867188 1629.05224609375 70.1307373046875 1580.8736572265625 71.764892578125 2054.8037109375 74.99600219726562 2666.093505859375 82.06597137451172 4109.298828125 95.02507019042969 4481.0126953125 114.505859375 1928.126220703125 121.04083251953125 13724.34375 138.07972717285156 10754.2841796875 139.087890625 5387.9765625 151.08779907226562 4819.17626953125 164.09559631347656 24861.689453125 175.12359619140625 3852.46533203125 177.07110595703125 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151926 SCANS=1703 52.5250244140625 1545.97607421875 58.9463005065918 1436.6541748046875 58.99541473388672 1831.229248046875 60.974815368652344 8190.75439453125 63.23983383178711 1638.3599853515625 67.01856231689453 3933.6416015625 69.03406524658203 4118.4013671875 77.5049819946289 1484.4580078125 80.93919372558594 2000.080322265625 81.03430938720703 18290.94921875 86.32337951660156 1689.708740234375 92.99568176269531 1867.60888671875 95.01383209228516 6501.3662109375 97.02943420410156 3625.4140625 99.11254119873047 1702.094482421875 107.0136947631836 12931.2421875 108.02163696289062 4893.75439453125 123.00904846191406 12479.7529296875 123.04505157470703 3888.686279296875 124.01615905761719 2356.1005859375 125.02445983886719 20639.908203125 135.00875854492188 24138.52734375 140.16712951660156 1857.3575439453125 149.55397033691406 1762.5540771484375 156.08145141601562 3977.52685546875 170.0975341796875 10593.994140625 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IONS BEGIN IONS TITLE=CCMSLIB00016151951 PEPMASS=258.970576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_D4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Carbarsone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(=O)Nc1ccc([As](=O)(O)O)cc1 INCHI=InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14) INCHIAUX=WWXBHTZSYYGCSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151951 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151951 SCANS=154 50.05738830566406 972.9464111328125 51.11790084838867 917.5738525390625 57.35483932495117 982.4430541992188 88.75267791748047 1140.3984375 106.91181945800781 27976.3515625 107.03742980957031 23256.41796875 107.04441833496094 1278.429931640625 113.19944763183594 1319.46533203125 116.92881774902344 2060.891845703125 122.90687561035156 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NAME=84358-13-4 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1 INCHI=InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14) INCHIAUX=JWOHBPPVVDQMKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151959 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151959 SCANS=982 51.48374938964844 1032.1326904296875 65.95531463623047 1073.4638671875 73.0654067993164 4919.8291015625 83.37693786621094 1146.77685546875 85.21435546875 1401.970458984375 99.33316802978516 1183.45556640625 128.07171630859375 187904.46875 128.69190979003906 1381.1573486328125 228.12428283691406 180226.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016151960 PEPMASS=292.192126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=EMBUTRAMIDE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(CC)(CNC(=O)CCCO)c1cc(OC)ccc1 INCHI=InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20) INCHIAUX=LMBMDLOSPKIWAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151960 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151960 SCANS=1537 55.018218994140625 3450.109130859375 55.63473892211914 4688.5439453125 57.03400421142578 10644.1015625 83.01350402832031 7276.19873046875 85.0290298461914 336925.1875 86.0607681274414 29757.873046875 101.15745544433594 3935.59423828125 102.05615234375 4493.0126953125 106.0438461303711 3866.64306640625 108.02186584472656 10126.2783203125 112.04048156738281 22923.96484375 112.34475708007812 3913.402099609375 114.05599975585938 55744.984375 116.45709991455078 4147.80517578125 123.04501342773438 30320.44921875 163.11328125 7581.46826171875 165.95555114746094 4616.8837890625 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151990 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151990 SCANS=2144 53.14335250854492 1283.0771484375 55.65302276611328 1515.6015625 96.88959503173828 1858.9769287109375 101.05043029785156 1336.3935546875 104.00631713867188 1400.4111328125 118.00892639160156 1441.2835693359375 134.88766479492188 1668.150146484375 138.0360565185547 80356.8515625 142.0660400390625 7151.7890625 162.4798126220703 1674.0123291015625 171.0928955078125 1803.127685546875 171.87998962402344 1694.8564453125 192.0646209716797 2704.883056640625 192.08203125 53955.9765625 197.18141174316406 1525.2052001953125 234.07469177246094 2052.75537109375 249.13955688476562 25377.333984375 315.2562561035156 2127.95703125 335.2583312988281 4599.7109375 400.2452697753906 12399.1708984375 END IONS BEGIN IONS TITLE=CCMSLIB00016151991 PEPMASS=383.089172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL3380758 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCCCC1 INCHI=InChI=1S/C17H16ClF3N4O/c18-11-5-4-6-12(9-11)23-16-22-10-13(14(24-16)17(19,20)21)15(26)25-7-2-1-3-8-25/h4-6,9-10H,1-3,7-8H2,(H,22,23,24) INCHIAUX=GNUWMHZBYZTTRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151991 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151991 SCANS=2116 56.98681640625 4955.6259765625 64.00598907470703 3346.540771484375 65.01397705078125 3604.4697265625 65.99783325195312 19628.416015625 68.99513244628906 166381.75 70.66345977783203 1898.5738525390625 74.99626922607422 2343.055908203125 80.48078155517578 2120.720703125 92.00142669677734 2133.900146484375 101.36223602294922 2017.2479248046875 115.03007507324219 73057.8359375 115.57106018066406 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TITLE=CCMSLIB00016151992 PEPMASS=360.147169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=107813-63-8 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=c1cc(OCCCc2n[nH]nn2)cc(OCc2nc3ccccc3cc2)c1 INCHI=InChI=1S/C20H19N5O2/c1-2-8-19-15(5-1)10-11-16(21-19)14-27-18-7-3-6-17(13-18)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25) INCHIAUX=XDPLTERFGJAMRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151992 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151992 SCANS=1468 53.9796142578125 1574.6065673828125 55.091796875 1422.255615234375 73.22480010986328 1581.2462158203125 76.73057556152344 1736.23291015625 80.02651977539062 93978.40625 90.74687194824219 2003.07958984375 93.03441619873047 13372.1162109375 97.49610900878906 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SMILES=COC(=O)NC(C(=O)N1CCCC1c1ncc(C#CC#Cc2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C INCHI=InChI=1S/C38H46N8O6/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50) INCHIAUX=LFGSEWXATFKDOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151994 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151994 SCANS=1731 83.41608428955078 1952.55419921875 91.12969970703125 2277.393310546875 94.9535903930664 2033.792724609375 97.00440979003906 2436.0400390625 98.01183319091797 20929.076171875 113.78668212890625 2283.9697265625 121.41529083251953 2360.3232421875 141.0669403076172 199374.9375 187.068115234375 2734.038818359375 248.23471069335938 2855.04052734375 307.09942626953125 3095.427490234375 309.11407470703125 3802.796875 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INCHI=InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11) INCHIAUX=UUKWKUSGGZNXGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151995 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151995 SCANS=1083 63.02326965332031 185334.828125 64.01856231689453 4233.45166015625 67.01813507080078 3000.68994140625 72.99241638183594 3694.54296875 86.82149505615234 1141.4527587890625 91.01849365234375 25042.6328125 95.01341247558594 20226.048828125 123.00867462158203 3480.4443359375 137.01136779785156 7171.5224609375 153.00717163085938 1966.21484375 167.00979614257812 132392.296875 185.02056884765625 29652.40234375 210.01589965820312 48379.640625 210.0365447998047 2232.50341796875 210.99972534179688 12074.0654296875 END IONS BEGIN IONS TITLE=CCMSLIB00016151996 PEPMASS=448.297176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Nicodicosapent [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1 INCHI=InChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33) INCHIAUX=YYQALOWPCKMFDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151996 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151996 SCANS=2298 58.02925109863281 3006.31494140625 62.586368560791016 1571.781005859375 85.0405502319336 18462.53125 90.69822692871094 1793.546875 121.04083251953125 12233.537109375 127.92294311523438 1526.65185546875 129.49700927734375 1619.019287109375 140.8031768798828 1880.7069091796875 147.0563507080078 4627.3876953125 150.3485565185547 1746.9154052734375 164.08306884765625 200532.234375 190.0631103515625 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016151997 SCANS=751 64.02854919433594 1588.8905029296875 66.69662475585938 1380.9339599609375 67.02958679199219 6074.4609375 67.18118286132812 1610.047119140625 71.77131652832031 1287.4984130859375 84.00885772705078 2998.5400390625 85.88856506347656 1495.8907470703125 93.04531860351562 2267.56201171875 96.83062744140625 1432.8038330078125 101.0687026977539 1612.7130126953125 104.0173110961914 11357.3935546875 107.19001770019531 1497.23046875 113.03565979003906 11644.69140625 113.07200622558594 5486.01025390625 119.67790985107422 1644.9471435546875 120.0567398071289 3372.830810546875 125.03573608398438 11712.5537109375 131.0494842529297 1611.2593994140625 139.05116271972656 3643.360107421875 140.98829650878906 2838.815185546875 146.07247924804688 3329.75439453125 151.05178833007812 1753.04833984375 153.067138671875 1972.57861328125 153.99697875976562 3399.837646484375 163.4247283935547 1532.9150390625 164.04649353027344 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INCHIAUX=KEDVUOWPLAHMLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152001 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152001 SCANS=958 53.41591262817383 1159.20361328125 66.00907135009766 15003.75 79.02973937988281 3739.36328125 96.39637756347656 1232.9119873046875 106.0281982421875 2802.273681640625 121.0520248413086 190136.671875 136.1153106689453 1463.953125 147.06796264648438 1715.6260986328125 181.0555877685547 20115.064453125 233.59280395507812 1690.159912109375 266.781005859375 1806.9305419921875 END IONS BEGIN IONS TITLE=CCMSLIB00016152002 PEPMASS=412.170272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]-" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1 INCHI=InChI=1S/C22H27N3O3S/c1-14-9-23-19(13-29-21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)26-10-16-11-27-22(3,4)28-12-16/h5-9,16H,10-13H2,1-4H3,(H,24,25) INCHIAUX=PDJFCIIMPPXKEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152002 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152002 SCANS=1817 50.267459869384766 3534.055419921875 54.1301155090332 3104.783203125 57.97456741333008 55491.8359375 58.11641311645508 4199.53271484375 62.20204162597656 3855.2744140625 72.39339447021484 3229.50634765625 85.99835205078125 4619.9208984375 101.16638946533203 4845.26171875 104.0377197265625 21764.595703125 110.26436614990234 4174.40576171875 117.04576110839844 269731.6875 129.06088256835938 4050.224609375 130.06634521484375 6884.6796875 148.0100860595703 1254541.0 149.01776123046875 8540439.0 342.84130859375 4780.46875 392.23785400390625 5481.4921875 412.1700744628906 638850.25 END IONS BEGIN IONS TITLE=CCMSLIB00016152004 PEPMASS=507.220228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=difluprednate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3 INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152004 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152004 SCANS=2030 50.39646911621094 1655.4300537109375 50.8045539855957 1339.9903564453125 52.12217712402344 1663.3140869140625 52.425010681152344 1910.9534912109375 56.12085723876953 1404.383544921875 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FILENAME=reframe_drugs_neg_P2_E12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=139088-45-2 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1 INCHI=InChI=1S/C28H30N4O6/c1-19(27(35)36)20-9-7-10-21(15-20)30-28(37)29-17-25(33)32(23-13-8-14-24(16-23)38-3)18-26(34)31(2)22-11-5-4-6-12-22/h4-16,19H,17-18H2,1-3H3,(H,35,36)(H2,29,30,37) INCHIAUX=ZDOYTKRSYALDTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152015 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152015 SCANS=1410 51.25998306274414 1456.2103271484375 53.41095733642578 2012.54931640625 57.14366149902344 1605.36083984375 81.9931869506836 5735.17138671875 84.00874328613281 10440.1376953125 87.4221420288086 2337.326904296875 94.05786895751953 1694.9263916015625 101.96772766113281 1849.0009765625 103.38285064697266 1765.377685546875 106.06619262695312 4918.31591796875 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_F8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL129877 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1 INCHI=InChI=1S/C23H25N3O5/c24-22(26-7-9-30-10-8-26)16-1-3-17(4-2-16)23(29)25-19-5-6-20-18(13-19)11-15(14-31-20)12-21(27)28/h1-6,13,15,24H,7-12,14H2,(H,25,29)(H,27,28) INCHIAUX=LOLMVTRGQZKBHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152034 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152034 SCANS=938 54.28452682495117 1510.971923828125 85.11782836914062 1457.8077392578125 134.0249481201172 20058.025390625 161.084716796875 3420.106689453125 188.07119750976562 3265.595947265625 236.0595245361328 2467.43408203125 291.11383056640625 5271.19580078125 323.12799072265625 4753.7958984375 378.1820373535156 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INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32) INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152036 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152036 SCANS=1198 54.64039993286133 2308.634765625 62.96345901489258 3204.000732421875 64.9696273803711 3048.744384765625 65.53575134277344 2512.296875 78.9585952758789 1676483.625 96.96942901611328 336153.625 105.98404693603516 2332.245361328125 120.86314392089844 2344.224609375 121.9647216796875 4967.0341796875 136.78224182128906 2973.268798828125 172.0068359375 8937.271484375 184.65750122070312 3108.45068359375 218.55372619628906 2953.597412109375 225.03221130371094 11242.01171875 225.05154418945312 2631.63818359375 227.0866241455078 20285.0234375 268.0377502441406 5744.14013671875 295.0633850097656 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152039 SCANS=546 55.23837661743164 1015.8659057617188 57.70988082885742 1291.029541015625 58.98582077026367 1154.7021484375 63.81986999511719 1283.18408203125 66.77950286865234 1128.9486083984375 67.06759643554688 1135.7347412109375 79.95687866210938 147195.5625 80.96463012695312 7220.689453125 84.02410125732422 1255.092529296875 112.3999252319336 1409.7933349609375 122.96942901611328 2874.755126953125 179.28956604003906 1255.6192626953125 231.06976318359375 597022.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016152040 PEPMASS=340.155582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_F8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Efaproxiral [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 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DATACOLLECTOR=Nina Zhao SMILES=Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29) INCHIAUX=MUGXRYIUWFITCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152094 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152094 SCANS=1839 55.79006576538086 5828.81640625 60.05588150024414 3279.05615234375 68.05008697509766 7240.65673828125 71.27565002441406 3358.09228515625 80.93319702148438 3646.138671875 81.0453109741211 59932.37890625 82.02938079833984 8367.78125 92.20590209960938 3857.0810546875 93.00958251953125 4576.75830078125 95.06114196777344 307783.90625 96.04552459716797 10551.458984375 108.03282928466797 14602.548828125 122.04854583740234 76862.1875 123.05635833740234 15375396.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152095 PEPMASS=518.093903 CHARGE=1 MSLEVEL=2 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INCHI=InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23) INCHIAUX=QDITZBLZQQZVEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152108 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152108 SCANS=1388 57.9750862121582 4191.93408203125 63.71764373779297 1595.248291015625 66.35572052001953 1620.8956298828125 73.3403549194336 6831.2822265625 75.03597259521484 1503.787109375 83.8315200805664 1496.43701171875 83.85350036621094 1522.8280029296875 84.87930297851562 1340.6807861328125 88.00446319580078 1689.5721435546875 130.88197326660156 1522.3865966796875 137.15496826171875 1581.3919677734375 163.9602813720703 3392.232666015625 178.8052978515625 1673.558837890625 210.59970092773438 3046.7197265625 229.0550079345703 2985.4501953125 229.0770263671875 48329.75390625 259.0337829589844 1573.064697265625 261.04913330078125 802055.375 288.0603332519531 4995.01025390625 289.04339599609375 6510.51708984375 294.8976135253906 1859.4365234375 332.0502624511719 489089.625 END IONS BEGIN IONS TITLE=CCMSLIB00016152110 PEPMASS=412.17795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CB-5083 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152110 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152110 SCANS=1723 65.0137939453125 87636.3125 74.56688690185547 23276.5390625 86.91270446777344 21628.728515625 99.18879699707031 35545.41015625 99.34830474853516 22283.626953125 99.72771453857422 21001.060546875 102.0346450805664 54852.83203125 106.04039764404297 23924.361328125 115.05510711669922 32070.2109375 116.05068969726562 33850.0234375 118.0406265258789 46997.3671875 130.04074096679688 47725.80859375 130.06602478027344 411613.25 132.4085693359375 20066.62109375 142.0660858154297 122389.3046875 147.06768798828125 94812.015625 155.06150817871094 354186.71875 155.34140014648438 20656.1015625 159.0565185546875 83828.703125 166.06626892089844 373783.21875 173.07186889648438 5934637.0 180.05909729003906 20101.630859375 183.0928192138672 49244.625 184.723388671875 23321.91015625 198.06736755371094 210661.25 208.08810424804688 260138.28125 222.4012451171875 24592.240234375 232.69515991210938 24484.572265625 246.09124755859375 77418.7734375 261.1142272949219 337685.875 279.12554931640625 137067.625 280.1231994628906 20650.0703125 286.110107421875 312891.875 287.0932312011719 165663.765625 290.1054992675781 36064.4609375 292.12060546875 96409.4375 303.1111145019531 26375.421875 304.1204528808594 2209278.5 337.1478271484375 25065.505859375 355.3247375488281 38150.59375 365.1402282714844 29573.251953125 366.1389465332031 29326.37890625 380.1520080566406 224664.734375 382.1673889160156 11787135.0 412.1778564453125 14038999.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152111 PEPMASS=418.16614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ragaglitazar [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28) INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152111 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152111 SCANS=1764 50.778038024902344 1459.6600341796875 53.0963249206543 1192.2279052734375 80.72876739501953 1880.205078125 103.36882019042969 1457.1016845703125 106.98633575439453 2430.086669921875 111.19808197021484 1531.845947265625 117.0345687866211 17903.1796875 119.05016326904297 110225.8984375 121.02957916259766 4279.658203125 125.60396575927734 1733.68603515625 162.03302001953125 2572.20947265625 181.05349731445312 4674.97998046875 182.06105041503906 15606.9697265625 284.7641296386719 1806.227783203125 300.10357666015625 17106.912109375 312.1031494140625 6150.63232421875 328.1344909667969 3497.287353515625 372.1241455078125 85839.3828125 418.1657409667969 17837.76953125 END IONS BEGIN IONS TITLE=CCMSLIB00016152112 PEPMASS=477.110427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL1644299 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1 INCHI=InChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30) INCHIAUX=ODUUUGYLEOEHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152112 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152112 SCANS=1630 57.68452453613281 1414.26123046875 63.85443115234375 1400.2418212890625 70.99541473388672 15452.8740234375 78.21434020996094 1746.94970703125 78.58304595947266 1596.5838623046875 122.96908569335938 1936.2213134765625 131.0377960205078 13242.056640625 132.04554748535156 71918.1171875 145.05319213867188 6640.4365234375 146.06117248535156 299407.5 148.04034423828125 2718.505859375 162.05599975585938 7926.45654296875 163.06398010253906 20338.5625 199.3572540283203 1780.9873046875 220.25689697265625 2055.8369140625 242.02565002441406 8668.80078125 271.9126892089844 1984.4085693359375 419.1060485839844 27687.439453125 430.888671875 2290.563232421875 END IONS BEGIN IONS TITLE=CCMSLIB00016152113 PEPMASS=498.083269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Sodelglitazar [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30) INCHIAUX=ZUGQWAYOWCBWGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152113 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152113 SCANS=1942 58.08377456665039 1427.63037109375 74.40290069580078 1611.25830078125 80.22479248046875 1541.4713134765625 87.96759796142578 1733.8089599609375 122.85548400878906 1905.6580810546875 138.0145263671875 331293.0 161.15054321289062 1851.113037109375 258.5328369140625 1861.1014404296875 271.24798583984375 2477.002197265625 412.0447998046875 15664.0400390625 438.6620788574219 2376.708740234375 END IONS BEGIN IONS TITLE=CCMSLIB00016152114 PEPMASS=401.115446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=250266-51-4 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCNCCc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C18H21F3N2O3S/c1-2-12-22-13-11-14-3-5-15(6-4-14)23-27(24,25)17-9-7-16(8-10-17)26-18(19,20)21/h3-10,22-23H,2,11-13H2,1H3 INCHIAUX=JGGQWSXZZQPZTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152114 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152114 SCANS=2055 66.89250946044922 1529.041259765625 69.50554656982422 1675.5615234375 71.0964126586914 1512.2747802734375 73.13893127441406 1623.484375 82.86287689208984 1701.9227294921875 84.99019622802734 144177.046875 149.27349853515625 1653.945556640625 157.07688903808594 1744.1568603515625 177.01622009277344 3712.184326171875 177.13949584960938 8232.951171875 187.53067016601562 1705.3134765625 196.07669067382812 2286.016357421875 224.98410034179688 116324.1484375 227.93516540527344 1772.9068603515625 329.0340881347656 13112.0751953125 333.264892578125 7703.49267578125 336.26171875 2128.75244140625 337.1544494628906 3950.255126953125 342.0404357910156 3693.825927734375 361.02374267578125 14431.5888671875 401.1155090332031 374857.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016152115 PEPMASS=427.166548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ono-1301 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1 INCHI=InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30) INCHIAUX=WBBLIRPKRKYMTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152115 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152115 SCANS=1429 51.08606719970703 1226.3785400390625 54.30687713623047 1321.158447265625 56.4996223449707 1373.7005615234375 59.01301193237305 1677.7655029296875 62.767608642578125 1328.734619140625 63.356510162353516 1407.9013671875 74.99615478515625 2638.74560546875 93.03459167480469 4605.83837890625 94.02979278564453 11040.0849609375 100.10963439941406 1875.3055419921875 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INCHI=InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25) INCHIAUX=WPDCHTSXOPUOII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152116 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152116 SCANS=1833 57.888153076171875 1811.56689453125 61.392982482910156 1791.1181640625 61.98794174194336 2116.72216796875 63.26233673095703 1790.884033203125 65.01398468017578 2451.340576171875 65.99786376953125 3478.789306640625 68.01361846923828 2562.911865234375 76.68653869628906 1960.9244384765625 78.90392303466797 1884.652587890625 78.98536682128906 4700.04150390625 79.63532257080078 2008.8466796875 92.1957015991211 8465.4306640625 96.99420166015625 2305.22607421875 112.28087615966797 2268.992919921875 124.0150375366211 4069.540283203125 131.0485076904297 2723.369140625 132.0323028564453 3401.876220703125 143.29856872558594 2514.8017578125 147.0436248779297 5214.8720703125 159.0567626953125 2789.546142578125 160.01461791992188 2758.000244140625 179.99925231933594 3987.883056640625 186.05384826660156 2504.23046875 195.0234375 91986.875 205.41482543945312 2270.60009765625 210.03440856933594 214169.859375 211.01820373535156 4943.35791015625 211.06240844726562 16145.36328125 213.04261779785156 3988.25439453125 214.05027770996094 6236.65966796875 220.01849365234375 5014.52685546875 222.03433227539062 3119.21484375 223.0179901123047 13048.9951171875 238.0294647216797 27767.216796875 243.97088623046875 2107.987548828125 247.0290069580078 3178.680908203125 250.02955627441406 12508.58984375 265.04022216796875 92093.6328125 275.0241394042969 24414.6484375 276.0318603515625 6576.10986328125 277.040283203125 40648.8203125 278.010986328125 4727.75830078125 279.0561218261719 4771.50732421875 293.0353698730469 957263.1875 294.04296875 41804.59765625 305.06964111328125 3019.58642578125 307.05096435546875 3793.4091796875 308.0588073730469 14702.189453125 309.0667724609375 52588.96484375 377.115234375 15877.3193359375 385.121826171875 2473.865478515625 392.14013671875 74859.5234375 392.19122314453125 3735.914794921875 399.1864929199219 3166.674072265625 463.0567321777344 3411.86669921875 463.1537780761719 125813.8125 478.17681884765625 909716.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016152117 PEPMASS=531.116135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL5690000 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1 INCHI=InChI=1S/C26H28O8S2/c1-36(31,32)34-24-12-10-23(11-13-24)33-16-14-19-2-4-21(5-3-19)18-25(26(28)29)35(30)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=YDPROYMEVUKYHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152117 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152117 SCANS=1158 63.96184539794922 20984.94140625 66.72040557861328 1704.6236572265625 76.57474517822266 1759.110107421875 78.98550415039062 77653.15625 82.31360626220703 2120.23583984375 85.02935028076172 4318.8388671875 87.42929077148438 2400.478759765625 94.9807357788086 12371.5947265625 95.01385498046875 3288.565673828125 108.02172088623047 56878.40625 109.02960968017578 47817.19140625 119.05036926269531 291663.4375 123.04545593261719 7464.986328125 155.05381774902344 1823.9774169921875 169.0331573486328 71796.5234375 187.0067901611328 3543.5537109375 239.1079864501953 20733.1953125 244.61509704589844 1925.1453857421875 271.0794677734375 9955.095703125 299.1119689941406 34293.25390625 317.0846862792969 2345.15673828125 409.1475830078125 67742.2890625 END IONS BEGIN IONS TITLE=CCMSLIB00016152119 PEPMASS=492.094939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD161602 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31) INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152119 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152119 SCANS=1612 57.55466079711914 1748.4073486328125 68.99504089355469 459784.21875 69.16712188720703 1840.943115234375 88.00005340576172 12126.9970703125 106.55614471435547 1746.3668212890625 109.66947937011719 1836.6610107421875 111.00110626220703 2299.7353515625 114.14313507080078 1759.0419921875 128.0501708984375 7381.505859375 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NAME="1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3c(C)nc(C(F)(F)F)cc3)n2c1=O INCHI=InChI=1S/C26H21ClF3N7O2/c1-4-35-25(39)37-23(34-35)21(16-5-8-19(27)9-6-16)22(18-11-31-15(3)32-12-18)24(38)36(37)13-17-7-10-20(26(28,29)30)33-14(17)2/h5-12H,4,13H2,1-3H3 INCHIAUX=KYOICGKIVJTIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152120 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152120 SCANS=1937 52.45652770996094 1684.9544677734375 56.00071716308594 2626.489501953125 56.86794662475586 2007.750244140625 58.009918212890625 1825.8367919921875 59.402591705322266 1565.9532470703125 60.05817413330078 1710.0128173828125 68.0016098022461 2370.31201171875 90.9461898803711 1660.469970703125 99.11642456054688 1853.03662109375 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[M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1 INCHI=InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25) INCHIAUX=YZCUMZWULWOUMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152126 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152126 SCANS=1588 54.89200973510742 1614.138671875 57.12867736816406 1647.2529296875 61.967105865478516 2542.70556640625 61.970123291015625 35064.421875 63.961997985839844 37326.91015625 75.98594665527344 15642.5625 78.00104522705078 1492.78076171875 90.99153137207031 2009.1920166015625 199.031005859375 18525.640625 202.0789031982422 9951.470703125 230.37904357910156 1730.94091796875 245.0957489013672 2197.6494140625 273.7336730957031 1816.4554443359375 276.05792236328125 3820.717041015625 280.0873107910156 1675.982421875 286.0971984863281 2215.468994140625 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3675.666259765625 116.05082702636719 3342.069091796875 121.0300064086914 1982.43505859375 130.06629943847656 6895.0966796875 132.0819549560547 5439.42236328125 144.08181762695312 6071.0703125 165.07135009765625 6273.54345703125 174.0572052001953 2505.75341796875 188.07199096679688 4108.779296875 189.079345703125 4941.56640625 196.0354461669922 54535.51171875 197.04324340820312 230931.0 209.04225158691406 1745.1552734375 211.0585479736328 3323.7216796875 236.0552520751953 1958.3834228515625 258.502685546875 1796.094970703125 340.1170959472656 3356.111083984375 342.13134765625 2765.105224609375 423.847900390625 2256.06494140625 430.1119079589844 69582.1640625 END IONS BEGIN IONS TITLE=CCMSLIB00016152137 PEPMASS=350.143277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Estradiol 3-sulfamate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC12CCC3c4c(cc(OS(N)(=O)=O)cc4)CCC3C1CCC2O INCHI=InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22) INCHIAUX=YXYXCSOJKUAPJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152137 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152137 SCANS=1811 54.7625617980957 1282.20703125 58.704002380371094 1218.51123046875 59.1179313659668 1237.7320556640625 63.96160888671875 2939.906494140625 64.62423706054688 1449.0325927734375 72.29598999023438 1261.143798828125 77.96492767333984 288461.40625 83.88176727294922 1630.6036376953125 96.09284210205078 1289.6513671875 97.30484008789062 1573.8350830078125 103.00209045410156 1371.5665283203125 110.57947540283203 1810.5648193359375 155.3971710205078 1981.6326904296875 165.95413208007812 1517.457763671875 331.6268310546875 2221.936279296875 350.1420593261719 5096.75634765625 END IONS BEGIN IONS TITLE=CCMSLIB00016152138 PEPMASS=293.179385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=myristyl sulfate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCCCCCCCCCCCOS(=O)(=O)O INCHI=InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) INCHIAUX=URLJMZWTXZTZRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152138 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152138 SCANS=1794 53.79768371582031 1635.808837890625 57.34375762939453 1779.0474853515625 59.59703826904297 1736.2872314453125 59.66507339477539 2221.527587890625 72.66284942626953 1803.7176513671875 79.95249938964844 2878.54052734375 79.9566879272461 67283.53125 95.95186614990234 19078.083984375 96.95977020263672 2626522.0 106.98656463623047 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152159 SCANS=1526 54.64011001586914 3609.114990234375 54.82350158691406 5147.11376953125 54.82581329345703 8495.587890625 55.02939987182617 7015.50390625 63.0150032043457 3584.654541015625 77.42467498779297 3901.032958984375 84.57605743408203 3665.946533203125 93.03446197509766 8922.2021484375 99.01988983154297 4243039.5 118.0300521850586 27373.841796875 142.06199645996094 19925.79296875 142.98733520507812 26509.556640625 154.00660705566406 15216.048828125 187.03712463378906 26806.853515625 224.0234375 8468.7109375 227.71780395507812 5198.0771484375 230.03805541992188 650908.375 233.45596313476562 4238.86279296875 330.06475830078125 22530.962890625 330.1333312988281 6277.17724609375 344.59722900390625 5017.70166015625 END IONS BEGIN IONS TITLE=CCMSLIB00016152160 PEPMASS=418.109619 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_D12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL517646 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)cc1C1CC1 INCHI=InChI=1S/C21H23Cl2N3O2/c22-15-3-4-19(18(23)9-15)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27) INCHIAUX=RSZNJMNZSVCMKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152160 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152160 SCANS=1919 50.24098205566406 3583.305419921875 54.458518981933594 3140.982421875 67.88401794433594 4486.4599609375 69.47479248046875 3358.71728515625 85.26704406738281 3268.638671875 106.06683349609375 4129.8076171875 168.99856567382812 7269.771484375 184.9677734375 5813.66162109375 241.0540313720703 139121.359375 277.0307312011719 43509.43359375 351.0472717285156 4067.830810546875 418.1096496582031 2099563.5 END IONS 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INCHI=InChI=1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30) INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152175 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152175 SCANS=1553 54.01259994506836 1269.791015625 62.855831146240234 1328.315185546875 66.4088363647461 1406.633544921875 69.7571029663086 1667.3148193359375 89.58727264404297 1475.52490234375 108.27498626708984 1901.312255859375 116.6255111694336 1816.8985595703125 175.0876007080078 2211.332275390625 189.1159210205078 5218.15087890625 202.75587463378906 1619.0701904296875 227.119873046875 2087.52880859375 229.13450622558594 16583.916015625 231.11309814453125 2225.201171875 258.1609191894531 7333.7216796875 260.1766357421875 1969.30810546875 267.1507263183594 24235.412109375 285.1613464355469 28049.740234375 296.1772766113281 6661.6689453125 314.18756103515625 4350.298828125 364.2405700683594 19442.765625 402.2545166015625 18828.0625 420.26593017578125 265226.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016152177 PEPMASS=371.193722 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=KP-1461 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCCCCOC(=O)NC1=NCN(C2CC(O)C(CO)O2)C(=O)N1 INCHI=InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24) INCHIAUX=SZWIAFVYPPMZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152177 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152177 SCANS=1454 67.02935028076172 11666.2255859375 73.21725463867188 1329.5411376953125 74.99588775634766 3793.05126953125 78.31484985351562 1390.200439453125 78.61012268066406 1204.5399169921875 78.66255950927734 1480.1744384765625 88.32127380371094 1392.7833251953125 91.92086791992188 1517.1544189453125 96.01956176757812 1510.93408203125 144.25674438476562 1480.1278076171875 153.2838134765625 1563.6732177734375 158.04627990722656 3182.8720703125 165.04177856445312 80945.8828125 255.07373046875 111486.3359375 315.2431640625 1914.636962890625 393.9375 1592.045654296875 END IONS BEGIN IONS TITLE=CCMSLIB00016152178 PEPMASS=326.114952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL7862700 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(OC2=NNC(=O)C3CC23)C1O INCHI=InChI=1S/C17H17N3O4/c1-17(2)14(21)13(11-5-8(7-18)3-4-12(11)24-17)23-16-10-6-9(10)15(22)19-20-16/h3-5,9-10,13-14,21H,6H2,1-2H3,(H,19,22) INCHIAUX=UBZSYBDVYPMRKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152178 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152178 SCANS=1435 69.03378295898438 23555.771484375 69.0368881225586 1797.0570068359375 71.01319122314453 5296.36083984375 84.35151672363281 1530.488037109375 84.585205078125 1808.46630859375 87.4316177368164 1577.95947265625 94.66606903076172 1653.3359375 97.0290756225586 14486.349609375 102.034912109375 5109.96875 105.1281967163086 1764.619384765625 109.0406494140625 11621.580078125 110.0246810913086 199446.46875 118.02983093261719 50288.6796875 124.02774810791016 299800.875 125.03556823730469 1193176.375 126.05403137207031 1907.084228515625 127.05133056640625 10034.4765625 128.0356903076172 1752.969482421875 131.0373992919922 6008.54052734375 133.01724243164062 5557.0732421875 136.0762481689453 10248.041015625 141.62646484375 2107.475830078125 142.03114318847656 2205.867919921875 143.0250244140625 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Cobimetinib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152179 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152179 SCANS=2279 71.04647827148438 1881.1129150390625 73.42963409423828 1925.781494140625 84.94145202636719 1975.480712890625 113.02960205078125 2081.10546875 113.74197387695312 2028.655029296875 126.9051284790039 436241.75 141.59495544433594 1900.452880859375 167.0186004638672 3446.8525390625 182.04266357421875 6256.3984375 234.5622100830078 2248.035400390625 235.9380645751953 136442.21875 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INCHI=InChI=1S/C22H19ClF3N3O3S/c23-15-3-6-18-17(11-15)29(21(32)33-18)12-19(30)28-9-7-13(8-10-28)20(31)27-16-4-1-14(2-5-16)22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,31) INCHIAUX=GXCACTNXGZGRGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152180 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152180 SCANS=2105 50.76008224487305 31197.2421875 51.18119430541992 52607.87109375 51.67411804199219 33239.00390625 65.0946273803711 49359.41796875 71.8539047241211 29776.53125 80.24193572998047 31178.275390625 85.13793182373047 30464.416015625 89.62316131591797 94824.0078125 110.06124877929688 38785.2109375 111.0550765991211 32671.34765625 111.73058319091797 36194.2109375 134.0069122314453 44979.25 138.0359344482422 70952.3046875 147.98634338378906 98019.5625 148.5601043701172 34585.07421875 160.03799438476562 6730979.0 161.021484375 37156.60546875 167.96836853027344 193096.765625 169.9836883544922 2110037.25 183.96292114257812 1411255.25 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152181 SCANS=1245 52.640708923339844 3306.69189453125 57.97522735595703 15944.513671875 65.35405731201172 7090.81201171875 68.72856140136719 6062.39208984375 78.74584197998047 5322.14453125 86.90280151367188 4739.62451171875 109.14508819580078 4862.57080078125 117.04630279541016 6306.94140625 121.59801483154297 4639.63525390625 134.0071258544922 4904.8173828125 138.99037170410156 6187.3671875 141.04615783691406 15009.767578125 142.04107666015625 139559.734375 145.99488830566406 15758.46484375 151.99783325195312 101176.765625 155.0491485595703 12706.8017578125 166.0007781982422 462144.1875 167.00863647460938 81352.15625 173.00523376464844 10691.8681640625 174.0130615234375 6708.5791015625 204.4278106689453 5060.60498046875 209.05218505859375 25353.314453125 212.52398681640625 4881.91357421875 216.05703735351562 26480.841796875 221.01821899414062 90364.8125 234.0479278564453 11992.3173828125 236.063720703125 41441.17578125 241.02420043945312 50002.80078125 242.0323028564453 46744.70703125 243.0399627685547 30564.240234375 245.0190887451172 36770.25390625 247.02076721191406 22741.984375 248.02931213378906 11164.8232421875 255.04159545898438 7791.4345703125 267.0397644042969 27643.53125 268.0352478027344 4046184.0 281.0438537597656 9543.701171875 282.0508728027344 1047204.75 284.0301513671875 310114.34375 284.061767578125 12122.291015625 297.1947937011719 5512.78076171875 310.0450744628906 39607.44140625 326.0408020019531 35431.68359375 354.0355224609375 18610.55859375 END IONS BEGIN IONS TITLE=CCMSLIB00016152182 PEPMASS=427.191626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CP-105696 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)C1(c2cc3c(cc2)C(O)C(Cc2ccc(-c4ccccc4)cc2)CO3)CCCC1 INCHI=InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31) INCHIAUX=KMNLXCBYBKHKSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152182 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152182 SCANS=2100 55.61726379394531 1574.3184814453125 68.09451293945312 1577.3770751953125 79.20365905761719 1568.9503173828125 99.18191528320312 1572.3924560546875 132.56887817382812 1739.271240234375 167.0868377685547 30690.806640625 202.3406219482422 1813.0863037109375 291.4827880859375 1760.46630859375 336.2637939453125 2432.186279296875 365.1911315917969 139412.046875 403.29351806640625 1879.928466796875 434.0574035644531 2158.291748046875 END IONS BEGIN IONS TITLE=CCMSLIB00016152183 PEPMASS=1138.499826 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Anidulafungin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1 INCHI=InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79) INCHIAUX=JHVAMHSQVVQIOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152183 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152183 SCANS=1900 59.63069152832031 3142.4990234375 63.18938446044922 3556.375732421875 73.0401840209961 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SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152192 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152192 SCANS=1660 68.01343536376953 3333.0693359375 69.61470031738281 2241.427978515625 96.28445434570312 2816.61572265625 102.03498077392578 4095.84521484375 105.03445434570312 5870.37744140625 106.9369125366211 2540.8193359375 107.02984619140625 5486.94921875 109.45536804199219 2576.744384765625 114.03462982177734 3680.94580078125 115.93260192871094 2906.671875 116.0140380859375 6225.947265625 118.02971649169922 18740.646484375 118.33274841308594 2423.570068359375 122.04071044921875 23512.923828125 127.03659057617188 3326.400146484375 134.0410919189453 25220.42578125 136.0204620361328 5998.96533203125 138.0358428955078 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152212 SCANS=193 56.867523193359375 1246.913818359375 62.96344757080078 19217.16015625 64.50425720214844 1138.540283203125 70.59064483642578 1270.8280029296875 78.95867919921875 4739.1845703125 80.97422790527344 14404.296875 83.02584075927734 1431.959716796875 92.02535247802734 2973.640869140625 92.97454071044922 2828.6953125 107.03631591796875 13735.5791015625 110.98535919189453 20129.396484375 119.51022338867188 1393.996337890625 134.0472869873047 255241.953125 137.00088500976562 83422.2734375 272.0555419921875 168103.09375 272.0875549316406 2679.3681640625 END IONS BEGIN IONS TITLE=CCMSLIB00016152213 PEPMASS=208.038278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_E3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Cgp 40116 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=CC(N)C(=O)O)CP(=O)(O)O INCHI=InChI=1S/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12) INCHIAUX=BDYHNCZIGYIOGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152213 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152213 SCANS=152 56.58903884887695 911.0958862304688 58.0546760559082 1051.2100830078125 59.944210052490234 1038.8055419921875 61.75541687011719 1076.0450439453125 65.41649627685547 1203.45947265625 74.12618255615234 1096.52783203125 75.24628448486328 1071.914794921875 78.95841979980469 86148.8125 95.13892364501953 1226.577392578125 96.9130630493164 1346.084716796875 111.04512786865234 7105.90087890625 122.96955108642578 5171.81591796875 129.01028442382812 1741.6424560546875 147.0220184326172 1703.1558837890625 164.04818725585938 4374.2177734375 191.0131072998047 1278.344970703125 208.03826904296875 5438.95458984375 210.66189575195312 1276.1800537109375 END IONS BEGIN IONS 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TITLE=CCMSLIB00016152323 PEPMASS=443.129181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL2106754 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1 INCHI=InChI=1S/C22H22ClFN4O3/c23-20-11-14-10-17(26-19(14)12-25-20)21(30)27-18(9-13-1-3-15(24)4-2-13)22(31)28-7-5-16(29)6-8-28/h1-4,10-12,16,18,26,29H,5-9H2,(H,27,30) INCHIAUX=QHKYOEZNQSPNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152323 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152323 SCANS=1509 54.50890350341797 6462.6708984375 60.2043342590332 12915.1279296875 70.26582336425781 5546.08935546875 89.01470947265625 6720.6513671875 96.92535400390625 13470.775390625 102.02220916748047 27952.95703125 115.03013610839844 52138.25390625 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SCANS=1222 54.292110443115234 1042.085205078125 57.566654205322266 1066.1324462890625 67.01834106445312 3605.79541015625 73.55796813964844 1300.7559814453125 100.96817779541016 2242.850341796875 144.05787658691406 2872.830810546875 147.1965789794922 1274.081787109375 157.0657196044922 5496.6796875 159.08154296875 121678.125 166.95362854003906 1272.0469970703125 203.0714569091797 4995.6474609375 268.6656494140625 1439.4298095703125 END IONS BEGIN IONS TITLE=CCMSLIB00016152393 PEPMASS=299.041595 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Sulazepam [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H13ClN2S/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=MWGWTOPCKLQYEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152393 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152393 SCANS=2119 50.550132751464844 1249.561767578125 53.43436050415039 1189.738525390625 66.68013763427734 1265.8758544921875 67.21769714355469 1330.8240966796875 67.60256958007812 1275.3707275390625 71.11336517333984 1287.2578125 73.64842987060547 1170.9063720703125 81.2370834350586 1444.172607421875 87.42571258544922 1901.48486328125 106.9859619140625 2710.788818359375 116.92876434326172 1804.2586669921875 140.55722045898438 1354.497314453125 142.32989501953125 1687.4437255859375 190.06591796875 1827.7801513671875 190.5802001953125 1456.1412353515625 226.0430145263672 359437.53125 227.25515747070312 1576.0291748046875 251.0380096435547 2042.1060791015625 END IONS BEGIN IONS TITLE=CCMSLIB00016152395 PEPMASS=446.129255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B1_id.mzML 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INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-7-20-15-9-13(3-4-14(15)17)18-16(19)12-6-8-21-10-12/h3-6,8-10H,7H2,1-2H3,(H,18,19) INCHIAUX=VTOXVPRIXAQQSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152396 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152396 SCANS=2222 50.65453338623047 14200.130859375 50.82017135620117 26572.89453125 50.91167449951172 17384.576171875 53.724266052246094 17215.234375 55.8977165222168 15886.4404296875 61.20501708984375 17642.71875 62.6204833984375 19624.830078125 65.99812316894531 50557.88671875 76.01853942871094 35858.41796875 77.40985107421875 15565.375 79.2410659790039 19464.015625 79.24529266357422 16027.4990234375 82.99591064453125 80300.7421875 84.7776870727539 17830.716796875 89.1585464477539 15801.876953125 97.51651000976562 17804.24609375 100.60596466064453 15664.9833984375 118.03056335449219 18775.01171875 132.00912475585938 122561.6328125 147.9991912841797 30329.13671875 158.007080078125 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28447.880859375 69.00875854492188 5434.99462890625 72.53463745117188 1936.4500732421875 77.0139389038086 4496.4853515625 85.5177230834961 1881.1220703125 90.00920867919922 15791.3203125 91.02961730957031 13619.494140625 92.02488708496094 3532.11572265625 95.06111145019531 5919.91015625 97.0767822265625 1022929.75 97.734130859375 1973.7069091796875 107.01229095458984 7807.80517578125 116.02535247802734 4978.16162109375 118.38016510009766 1839.3564453125 119.0244140625 3584.5126953125 121.07708740234375 28590.990234375 130.69171142578125 1909.7679443359375 163.09854125976562 3714.3779296875 168.4700164794922 1814.580078125 191.09408569335938 34798.015625 211.04917907714844 24392.626953125 234.0533447265625 2775.51708984375 235.04847717285156 7428.70703125 239.04391479492188 8132.3212890625 246.0416259765625 5802.54248046875 247.04867553710938 23574.576171875 247.3293914794922 2545.768798828125 249.05142211914062 5023.826171875 251.10694885253906 2533.301513671875 260.0441589355469 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL459119 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CNc1nccc(-c2cc3c(ccc(C(=O)NC(CN(c4ccccc4)c4ccccn4)C(=O)O)c3)[nH]2)n1 INCHI=InChI=1S/C28H25N7O3/c1-29-28-31-14-12-22(34-28)23-16-19-15-18(10-11-21(19)32-23)26(36)33-24(27(37)38)17-35(20-7-3-2-4-8-20)25-9-5-6-13-30-25/h2-16,24,32H,17H2,1H3,(H,33,36)(H,37,38)(H,29,31,34) INCHIAUX=ICBAJJBPHLBVEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152407 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152407 SCANS=1392 60.107696533203125 1621.667724609375 61.9290657043457 1751.1397705078125 91.91770935058594 2132.75048828125 129.30029296875 1852.364990234375 141.04600524902344 5939.6005859375 142.0663604736328 4147.623046875 143.2873992919922 1862.9757080078125 150.71591186523438 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INCHI=InChI=1S/C8H8N6O/c1-5-3-2-4-6(9-5)7(15)10-8-11-13-14-12-8/h2-4H,1H3,(H2,10,11,12,13,14,15) INCHIAUX=UQHAIRDRZJDIBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152408 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152408 SCANS=634 56.89666748046875 964.1419067382812 69.47265625 1064.7237548828125 70.90730285644531 1074.7501220703125 82.80096435546875 1054.7581787109375 85.42916107177734 1352.4075927734375 92.0502700805664 3491.727783203125 98.971923828125 2139.44921875 100.96743774414062 3512.8017578125 102.96450805664062 4836.86865234375 117.04597473144531 5024.72998046875 136.96875 1480.434326171875 147.0564727783203 3450.32568359375 160.05160522460938 320240.71875 160.93405151367188 2453.701904296875 160.9462890625 1723.1895751953125 174.08338928222656 1229.667236328125 178.95736694335938 1770.2420654296875 200.67401123046875 1231.4041748046875 200.9353485107422 1798.306884765625 202.8905792236328 14546.263671875 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_F10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=RP 70676 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1 INCHI=InChI=1S/C25H28N4S/c1-19-18-20(2)29(28-19)16-10-5-11-17-30-25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27) INCHIAUX=UUPITLNVYVCTFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152411 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152411 SCANS=2167 50.46662139892578 2387.607177734375 50.46879959106445 2450.93701171875 50.557861328125 2765.230224609375 53.59299087524414 1704.01806640625 55.23873519897461 1697.038818359375 57.975067138671875 33272.9609375 62.093441009521484 1656.5797119140625 62.389495849609375 2321.634033203125 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_F10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=NEDOCROMIL [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152413 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152413 SCANS=200 75.56049346923828 1504.2005615234375 76.93716430664062 1545.29296875 93.88080596923828 1345.326171875 106.9408950805664 1737.396484375 154.40065002441406 1485.7535400390625 163.80197143554688 1528.18896484375 181.05282592773438 2763.14013671875 183.44932556152344 1428.405517578125 196.04025268554688 2052.2109375 197.04739379882812 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1 INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3 INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152425 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152425 SCANS=1440 52.5427360534668 1252.1475830078125 56.979766845703125 1464.0220947265625 57.67251205444336 1215.0416259765625 58.99540328979492 11571.1240234375 63.96183776855469 1571.2003173828125 82.99562072753906 109760.984375 87.74476623535156 1515.9808349609375 91.58184051513672 1501.6412353515625 99.60115051269531 1458.041748046875 111.08145904541016 138954.984375 133.02064514160156 1452.5201416015625 147.081787109375 1806.358154296875 159.0815887451172 1646.87451171875 177.25732421875 1650.9761962890625 178.04342651367188 1701.30322265625 193.06922912597656 209047.703125 195.08474731445312 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INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32) INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152427 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152427 SCANS=2127 51.73292922973633 4730.16748046875 62.72721481323242 19643.84375 68.25167846679688 4702.6416015625 72.72171783447266 4839.67236328125 73.49027252197266 5436.75732421875 89.2959976196289 8277.462890625 93.03450775146484 34815.62890625 117.64708709716797 5257.1865234375 165.07119750976562 181462.859375 167.08673095703125 2919817.5 206.07290649414062 13149.2890625 207.08164978027344 107851.6328125 224.10826110839844 335198.625 246.05001831054688 5443.08154296875 250.08750915527344 397812.34375 418.1814270019531 1490912.625 END IONS BEGIN IONS TITLE=CCMSLIB00016152429 PEPMASS=462.07089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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INCHIAUX=HPSVKKBHHFGZKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152430 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152430 SCANS=2219 51.9981575012207 1889.38818359375 57.974666595458984 19249.791015625 70.91197967529297 1670.129638671875 104.03765869140625 18451.669921875 105.79341125488281 1842.580078125 117.04581451416016 74559.875 148.0100860595703 758081.0 149.01776123046875 2191648.0 150.03857421875 6512.0419921875 153.02796936035156 1999.1103515625 180.53919982910156 1938.3646240234375 219.97064208984375 2186.8408203125 224.63340759277344 2067.927001953125 278.9656677246094 1835.919189453125 335.2267150878906 1995.6214599609375 340.14898681640625 134679.828125 345.5865173339844 1840.3380126953125 346.1672668457031 2164.4541015625 END IONS BEGIN IONS TITLE=CCMSLIB00016152431 PEPMASS=439.152916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Prednisolone phosphate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28) INCHIAUX=JDOZJEUDSLGTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152431 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152431 SCANS=1045 59.50198745727539 2935.30810546875 59.568580627441406 1979.9034423828125 62.96352005004883 2820.989013671875 69.24861145019531 1703.0391845703125 69.53425598144531 1956.9825439453125 78.95874786376953 2011998.125 96.96956634521484 556789.0 132.6001739501953 2447.734619140625 138.98043823242188 13171.9697265625 147.92384338378906 2333.154541015625 174.00927734375 4144.791015625 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PEPMASS=531.159787 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD160887 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1 INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33) INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152434 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152434 SCANS=1604 55.13948440551758 1822.2098388671875 65.13569641113281 1579.5823974609375 89.94681549072266 1838.4188232421875 92.05025482177734 39349.36328125 92.05557250976562 2287.50390625 106.98666381835938 2059.77880859375 114.89482116699219 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PEPMASS=298.093443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=N-(4-carboxyphenyl)hexopyranosylamine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-6(2-4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20) INCHIAUX=VXMVXDITZWJXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152435 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152435 SCANS=177 59.01305389404297 7598.37646484375 66.53031921386719 1323.65380859375 69.1777114868164 1326.3836669921875 71.01327514648438 3709.387939453125 83.50653839111328 1376.8475341796875 91.0423355102539 7371.28515625 92.05026245117188 8707.462890625 101.02442932128906 2727.244873046875 102.0344009399414 2010.4805908203125 106.06604766845703 7204.18212890625 107.05030822753906 2324.8115234375 108.04525756835938 2439.956787109375 116.0505599975586 23721.822265625 119.03495788574219 3902.087158203125 120.04557037353516 3477.814697265625 121.02942657470703 35811.69921875 132.0455780029297 2634.468994140625 134.06114196777344 153522.21875 136.04031372070312 18763.130859375 146.02516174316406 2602.39599609375 148.04086303710938 3698.243408203125 150.0561065673828 2517.984130859375 159.312255859375 1581.7176513671875 160.0406036376953 5399.4765625 164.0607452392578 1565.0775146484375 165.97415161132812 1759.5653076171875 170.1294708251953 1505.579345703125 178.051025390625 643517.3125 189.11703491210938 1409.509765625 208.06185913085938 2311.55810546875 247.7517547607422 1648.9627685546875 276.31158447265625 1788.302978515625 END IONS BEGIN IONS TITLE=CCMSLIB00016152436 PEPMASS=452.060914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=317318-70-0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152436 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152436 SCANS=1652 52.70473861694336 1896.725830078125 54.720855712890625 2155.0048828125 59.704986572265625 2069.67333984375 98.09764099121094 2716.684814453125 109.97021484375 2458.70263671875 116.92858123779297 3428.06396484375 123.01834106445312 5183.24462890625 123.02737426757812 94289.9921875 129.9546356201172 2539.466064453125 137.00613403320312 4890.8818359375 138.01441955566406 3367706.0 139.02191162109375 3525.72412109375 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152439 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152439 SCANS=1210 73.5970687866211 3754.700927734375 79.09550476074219 3758.234130859375 92.35816192626953 4281.25537109375 95.49282836914062 3863.347412109375 132.03317260742188 16315.1357421875 133.040771484375 10339464.0 134.04444885253906 5544.33642578125 178.4500732421875 4790.2744140625 190.06219482421875 120290.0703125 END IONS BEGIN IONS TITLE=CCMSLIB00016152440 PEPMASS=443.114746 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Seladelpar [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(OCC(=O)O)cc1 INCHI=InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26) INCHIAUX=JWHYSEDOYMYMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152440 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152440 SCANS=1613 62.644832611083984 1821.8724365234375 63.10950469970703 1801.572509765625 88.3504638671875 1556.3118896484375 88.83362579345703 1701.336669921875 106.98625946044922 1648.9261474609375 114.23104858398438 1684.3394775390625 119.45906829833984 1744.5172119140625 134.73387145996094 2151.75244140625 138.01461791992188 430283.5625 139.02198791503906 8881.654296875 152.0304718017578 7762.28125 161.0221405029297 159402.078125 200.2851104736328 1886.961669921875 216.82540893554688 1934.2523193359375 245.908447265625 1951.5579833984375 256.5544128417969 1893.573486328125 318.93243408203125 2293.158447265625 385.1092224121094 239127.828125 443.116455078125 15007.568359375 END IONS BEGIN IONS TITLE=CCMSLIB00016152441 PEPMASS=262.029216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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INCHI=InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32) INCHIAUX=WXJFKKQWPMNTIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152442 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152442 SCANS=1805 58.14053726196289 1673.1474609375 62.96333694458008 241082.125 63.673091888427734 2088.197021484375 67.02941131591797 15183.01171875 76.97904968261719 2771.912841796875 78.95838165283203 25301.20703125 80.97405242919922 66651.203125 81.60745239257812 1956.0882568359375 83.81201934814453 1883.035400390625 85.41809844970703 1895.8016357421875 85.42745208740234 2309.63720703125 92.97437286376953 7686.43603515625 94.99010467529297 7596.79248046875 97.49691009521484 2204.975830078125 104.15655517578125 2052.3056640625 110.0357894897461 26800.9375 110.98516082763672 139496.078125 115.49073791503906 2087.687255859375 149.00054931640625 2504.08056640625 151.286376953125 2315.560302734375 167.0127410888672 3974.97509765625 217.03836059570312 54570.85546875 235.04908752441406 75231.2265625 260.0440673828125 10801.1259765625 278.0549011230469 33972.7421875 393.2787170410156 7199.765625 449.3052673339844 3354.859619140625 517.3413696289062 251557.53125 521.3322143554688 2501.94189453125 560.3466796875 395585.5 END IONS BEGIN IONS TITLE=CCMSLIB00016152444 PEPMASS=591.137634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD163004 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccccc3OC)cc(C(=O)NC(C)(C)C)cc2)cc1F INCHI=InChI=1S/C28H30ClFN2O7S/c1-6-38-26(33)15-18-13-19(29)24(16-20(18)30)39-22-12-11-17(27(34)31-28(2,3)4)14-21(22)32-40(35,36)25-10-8-7-9-23(25)37-5/h7-14,16,32H,6,15H2,1-5H3,(H,31,34) INCHIAUX=FEZYPXFAUJADME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152444 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152444 SCANS=2223 52.122642517089844 3549.53271484375 55.68251419067383 3666.09326171875 60.751834869384766 4396.5029296875 63.448333740234375 4022.54296875 63.961326599121094 24062.05078125 77.03937530517578 9889.251953125 93.03417205810547 234425.46875 105.03446197509766 9484.5419921875 107.05004119873047 50048.83984375 116.32354736328125 4578.46044921875 116.92859649658203 5153.88134765625 121.02945709228516 46672.83203125 123.04528045654297 20848.095703125 151.04006958007812 13933.7451171875 171.01222229003906 10048239.0 178.7813262939453 5488.97119140625 238.92991638183594 5424.08203125 264.606201171875 4663.3193359375 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_D2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ONO-5334 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C INCHI=InChI=1S/C21H34N4O4S/c1-14-13-30-21(25(14)2)24-23-20(28)18(26)17(15-9-11-29-12-10-15)22-19(27)16-7-5-3-4-6-8-16/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,28) INCHIAUX=BTZCSXIUAFVRTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152504 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152504 SCANS=1538 52.76477813720703 1342.114013671875 53.02312088012695 1506.8636474609375 55.02946090698242 38302.7265625 65.18057250976562 1464.7774658203125 69.03224182128906 1682.4775390625 98.03583526611328 119474.0703125 100.7774658203125 1889.5302734375 119.97015380859375 1749.2281494140625 132.26109313964844 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INCHI=InChI=1S/C16H12F3NO5S2/c1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h2-6,23H,7H2,1H3,(H,20,22) INCHIAUX=NAFSYPCVPLWHFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152505 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152505 SCANS=1718 56.97975158691406 28046.376953125 59.013126373291016 19628.82421875 59.284095764160156 14484.5205078125 60.722904205322266 22910.107421875 61.53233337402344 13651.021484375 63.96165084838867 181052.015625 65.76187133789062 11471.8779296875 68.99507141113281 251479.171875 82.99565124511719 157007.0 90.03475952148438 34321.28125 93.03441619873047 13780.11328125 107.99159240722656 41106.81640625 139.00135803222656 44584.91796875 140.05043029785156 17556.279296875 154.06629943847656 20593.1796875 159.02981567382812 19226.060546875 160.02276611328125 26038.736328125 162.01905822753906 19217.103515625 163.0221405029297 43942.828125 168.0449676513672 22816.775390625 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SMILES=O=C(O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 INCHI=InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25) INCHIAUX=JIMHYXZZCWVCMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152508 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152508 SCANS=1689 56.97999572753906 2326.28125 57.97517395019531 16451.857421875 65.03258514404297 1638.123779296875 66.35858917236328 1494.83984375 66.67125701904297 1825.95556640625 79.30135345458984 1591.9232177734375 84.4034423828125 1795.681396484375 84.5650405883789 1794.1959228515625 90.73845672607422 1701.8338623046875 94.52420806884766 1531.5589599609375 101.04046630859375 8229.1904296875 102.86349487304688 1614.7919921875 117.03492736816406 15344.6201171875 123.80972290039062 1773.947021484375 133.01194763183594 295507.96875 161.00686645507812 93546.1171875 161.02056884765625 3480.9345703125 163.97613525390625 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INCHIAUX=ALQXIMVNPRVWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152515 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152515 SCANS=1553 66.1161117553711 1240.2642822265625 69.06747436523438 1057.71044921875 78.56217193603516 1615.12109375 95.04985046386719 9188.287109375 150.36715698242188 1269.3262939453125 197.0972137451172 31526.23046875 199.1129913330078 13326.9453125 211.0999298095703 1469.8780517578125 226.12387084960938 2149.263671875 243.85797119140625 1251.4390869140625 END IONS BEGIN IONS TITLE=CCMSLIB00016152516 PEPMASS=260.059631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=97627-24-2 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(NC(=O)Nc2ccncc2)c(Cl)ccc1 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SPECTRUMID=CCMSLIB00016152521 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152521 SCANS=1149 57.675662994384766 2736.50732421875 61.98446273803711 2239.34130859375 62.963443756103516 7686.42919921875 78.95857238769531 3488885.5 82.07141876220703 2297.216796875 85.44552612304688 2485.790771484375 89.80851745605469 2525.166015625 96.96968841552734 3235.679931640625 119.13643646240234 2627.346923828125 187.95384216308594 2742.700439453125 302.7370300292969 2836.062744140625 423.8201599121094 3134.097900390625 467.96221923828125 2961.625732421875 479.97503662109375 3099.40234375 545.5958251953125 3238.679931640625 570.037353515625 2912.305908203125 629.131591796875 8988.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016152522 PEPMASS=526.201974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Gliquidone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152522 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152522 SCANS=2119 59.20807647705078 2413.20263671875 61.06646728515625 2373.349853515625 61.970149993896484 10674.486328125 63.96198272705078 9859.15625 66.46507263183594 5724.1259765625 69.79834747314453 2352.154052734375 72.3812255859375 2283.656005859375 72.69410705566406 3377.058349609375 73.90312194824219 3503.94873046875 78.97315216064453 9236.7998046875 79.98086547851562 17811.634765625 84.09435272216797 2478.37939453125 85.43540954589844 2934.419921875 93.9599380493164 2851.71435546875 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SMILES=O=C(CCCCCl)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H19Cl2N3O3/c20-10-4-3-7-18(25)22-23-19(26)24-12-13-5-1-2-6-16(13)27-17-9-8-14(21)11-15(17)24/h1-2,5-6,8-9,11H,3-4,7,10,12H2,(H,22,25)(H,23,26) INCHIAUX=OUNSOXPSCMCFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152525 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152525 SCANS=1928 51.566280364990234 1966.48681640625 53.6453971862793 2090.44091796875 62.43619918823242 2002.6678466796875 73.85619354248047 2294.600341796875 76.15412902832031 2513.0341796875 83.04966735839844 2322.749267578125 87.39801788330078 2769.815185546875 87.7691650390625 2033.92529296875 93.03461456298828 3275.611083984375 118.02981567382812 6966.67822265625 123.14832305908203 2606.3125 127.08771514892578 2183.176513671875 139.05126953125 86947.6015625 140.4235382080078 2511.879150390625 141.96170043945312 2362.692138671875 154.00665283203125 3653.5234375 175.02854919433594 2821.232666015625 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SULFASYMAZINE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCc1nc(CC)nc(NS(=O)(=O)c2ccc(N)cc2)n1 INCHI=InChI=1S/C13H17N5O2S/c1-3-11-15-12(4-2)17-13(16-11)18-21(19,20)10-7-5-9(14)6-8-10/h5-8H,3-4,14H2,1-2H3,(H,15,16,17,18) INCHIAUX=ZQMQGBHQZZQTJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152527 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152527 SCANS=1361 53.32072830200195 3670.937255859375 53.67435836791992 3052.431884765625 54.034149169921875 5098.97705078125 61.74458694458008 3790.683349609375 61.969947814941406 14093.5859375 63.46704864501953 2883.846923828125 63.961875915527344 6948.39306640625 64.4521713256836 3786.2294921875 66.00911712646484 8550.0205078125 66.21627044677734 3146.887939453125 77.9650650024414 431462.90625 78.97286224365234 14721.2001953125 79.980712890625 41873.42578125 90.03472900390625 20201.181640625 96.05687713623047 6696.59326171875 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4287.705078125 232.09718322753906 28295.078125 242.1172637939453 50429.046875 242.14137268066406 33456.0078125 243.08868408203125 11817.4033203125 243.1262664794922 6337.7958984375 249.0462188720703 5975.56005859375 258.1118469238281 7922.0185546875 290.0728454589844 11012.17578125 306.10345458984375 6108628.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152529 PEPMASS=539.081482 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=MK-5596 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1 INCHI=InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34) INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152529 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152529 SCANS=2219 56.26944351196289 1570.9190673828125 81.0453109741211 5130.29150390625 92.74665069580078 2076.935791015625 124.05152130126953 200028.203125 258.234619140625 2334.6279296875 276.02398681640625 2488.86962890625 312.0008239746094 9288.9990234375 347.9747314453125 11376.580078125 370.9923400878906 7691.61083984375 374.986328125 87722.7734375 410.1885681152344 2212.515625 414.02276611328125 138770.234375 431.0464782714844 15972.0693359375 439.03009033203125 3016.037841796875 483.0182800292969 57489.6328125 539.081298828125 55049.49609375 END IONS BEGIN IONS TITLE=CCMSLIB00016152530 PEPMASS=488.216851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=BAY-1436032 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34) INCHIAUX=RNMAUIMMNAHKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152530 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152530 SCANS=2277 56.98305892944336 1611.7791748046875 59.01313781738281 8703.951171875 63.9758186340332 1905.474853515625 83.45479583740234 2031.2548828125 84.9903564453125 126220.140625 112.69641876220703 2141.061279296875 131.5534210205078 2143.758056640625 157.06427001953125 3597.757568359375 158.07286071777344 10623.876953125 201.02833557128906 2667.685791015625 219.0806884765625 4223.68701171875 223.07550048828125 14136.373046875 234.1044921875 3805.751708984375 235.07460021972656 4004.160400390625 236.08258056640625 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FILENAME=reframe_drugs_neg_P1_G10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PERFLUOROOCTANOIC ACID [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)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/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) INCHIAUX=SNGREZUHAYWORS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152531 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152531 SCANS=1379 51.349510192871094 1158.1895751953125 53.99946594238281 1757.9599609375 63.672447204589844 1437.325439453125 66.87826538085938 1517.9893798828125 68.99501037597656 2080.683349609375 85.34086608886719 1575.1575927734375 86.06410217285156 1735.84716796875 92.094482421875 1500.98876953125 106.98668670654297 2068.615966796875 117.48262023925781 1473.9471435546875 118.97978210449219 2037.2613525390625 118.98391723632812 2999.543212890625 118.99264526367188 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1336.688720703125 183.04116821289062 229478.125 193.7071990966797 1272.01611328125 199.22183227539062 1458.4588623046875 END IONS BEGIN IONS TITLE=CCMSLIB00016152535 PEPMASS=754.331694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=TMC310911 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1cc2c(cc1)nc(NC1CCN(C3CCCC3)CC1)s2 INCHI=InChI=1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45) INCHIAUX=JQUNFHFWXCXPRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152535 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278.1975402832031 4809.77197265625 295.0445251464844 4881.8525390625 313.1611633300781 8562.1943359375 315.0521240234375 727916.75 315.2548522949219 8382.9775390625 END IONS BEGIN IONS TITLE=CCMSLIB00016152539 PEPMASS=557.245778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=atorvastatin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O 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) INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152539 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152539 SCANS=1631 52.24201965332031 1810.2801513671875 54.25461196899414 1891.7774658203125 59.01302719116211 123406.546875 78.61874389648438 2032.4874267578125 79.7715072631836 1811.1103515625 85.02896881103516 109372.21875 92.05015563964844 19545.673828125 95.86161041259766 2547.240966796875 127.29451751708984 2585.5390625 141.3209991455078 2185.666748046875 262.1034851074219 15807.458984375 278.1351623535156 261918.859375 397.17218017578125 276558.375 453.1986389160156 118116.484375 477.2340393066406 3347.685302734375 479.21478271484375 15648.96484375 521.2234497070312 3624.62109375 557.2457885742188 81502.4296875 END IONS BEGIN IONS TITLE=CCMSLIB00016152540 PEPMASS=336.136919 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=linezolid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152540 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152540 SCANS=1160 50.24314498901367 1300.013916015625 52.81719207763672 1110.9171142578125 53.14738464355469 1181.549072265625 53.344905853271484 1222.55419921875 57.03398132324219 2304.164306640625 57.081825256347656 1218.43359375 58.02910614013672 11980.642578125 65.34837341308594 1490.03662109375 67.40089416503906 1511.06787109375 68.61241149902344 1394.5784912109375 84.0450439453125 17626.83984375 124.04425048828125 3554.29931640625 129.04542541503906 1660.6575927734375 129.1232452392578 1598.28076171875 134.3383331298828 1526.338134765625 135.0367889404297 1645.72412109375 137.05198669433594 15502.8720703125 145.0303192138672 1411.2354736328125 148.04420471191406 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Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(C(=O)NC(C=CC(=O)OCc1ccccc1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C30H33N5O7/c1-3-25(35-15-7-10-23(30(35)40)33-28(38)24-16-19(2)42-34-24)29(39)32-22(17-21-13-14-31-27(21)37)11-12-26(36)41-18-20-8-5-4-6-9-20/h4-12,15-16,21-22,25H,3,13-14,17-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,38) INCHIAUX=JCRZIFCWUXJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152541 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152541 SCANS=1876 52.857566833496094 1909.1478271484375 53.11665725708008 2266.98291015625 64.01839447021484 5086.41943359375 65.99771118164062 7604.95947265625 72.43379974365234 2195.791259765625 82.02928924560547 1698810.625 82.3064193725586 2441.368408203125 84.04473876953125 2173.785888671875 87.68315887451172 2319.05810546875 94.02948760986328 26186.693359375 118.65548706054688 2791.590576171875 124.57886505126953 2089.138916015625 130.5933074951172 2661.526611328125 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NAME=P-TOLUENESULFONIC ACID [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccc(S(=O)(=O)O)cc1 INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152574 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152574 SCANS=210 62.09817123413086 2456.260009765625 63.52019500732422 2262.058349609375 71.05171203613281 3093.19140625 72.33950805664062 2854.738525390625 79.95689392089844 616289.4375 80.9649429321289 3004.3818359375 92.35260772705078 3034.490478515625 106.04229736328125 6305.61962890625 107.05025482177734 470048.5 120.3526382446289 2283.32421875 123.0450210571289 4477.30078125 125.50448608398438 2530.79345703125 146.4368438720703 2839.197998046875 163.7366485595703 2705.99560546875 170.9064178466797 9433.0263671875 171.01229858398438 3300324.5 172.01571655273438 3369.222900390625 END IONS BEGIN IONS TITLE=CCMSLIB00016152575 PEPMASS=413.129135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Cefrotil [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1 INCHI=InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28) INCHIAUX=QFTZCQVZVRVDTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152575 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152575 SCANS=745 60.53459930419922 1545.4410400390625 60.974544525146484 3103.20751953125 62.984161376953125 1456.4522705078125 64.6404037475586 1383.0709228515625 66.74455261230469 1441.455078125 70.98271179199219 16805.5390625 71.99063873291016 10446.478515625 74.00628662109375 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INCHI=InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=KJVQYDYPDFFJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152577 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152577 SCANS=1015 53.31685256958008 1160.0833740234375 54.93966293334961 1235.84521484375 58.99566650390625 2214.711669921875 60.4708251953125 1085.3902587890625 60.974727630615234 1147.3331298828125 61.98775863647461 1254.1854248046875 63.96178436279297 40177.4765625 70.9830093383789 1916.3055419921875 73.87370300292969 1092.2916259765625 78.97702026367188 1281.972412109375 92.05028533935547 16907.154296875 92.0554428100586 1373.182373046875 108.04552459716797 2390.376220703125 111.00216674804688 14389.76953125 112.01013946533203 31688.365234375 112.01742553710938 2287.585205078125 142.515869140625 1500.7220458984375 156.0126495361328 208897.59375 157.1308135986328 1367.8682861328125 193.88014221191406 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INCHI=InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3 INCHIAUX=LEEIJTHMHDMWLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152580 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152580 SCANS=2006 56.17449951171875 5149.48681640625 77.62409210205078 4554.15966796875 79.95680236816406 13676.66015625 88.01902770996094 9021.1953125 90.1493148803711 5081.5654296875 95.32466125488281 4783.27685546875 99.43753814697266 5658.75146484375 101.7076644897461 4713.34228515625 107.01780700683594 8400.578125 108.0255355834961 150947.96875 117.50154876708984 5843.2099609375 123.01300811767578 8537.513671875 126.90506744384766 57157.01953125 142.99436950683594 118923.5859375 144.00222778320312 7370954.0 187.99154663085938 7483.19384765625 199.00326538085938 5293.2373046875 206.95639038085938 13676.970703125 207.9641876220703 457124.34375 333.2643737792969 20973.103515625 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152584 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152584 SCANS=1402 57.97490310668945 5881.54541015625 63.961753845214844 2409.24755859375 73.51850128173828 1526.2340087890625 85.02902221679688 2264.296142578125 92.01351165771484 2635.5615234375 94.02981567382812 2233.282958984375 96.99880981445312 34279.02734375 97.00492095947266 1967.5994873046875 119.6787109375 1801.5391845703125 120.069091796875 5174.8115234375 129.0052947998047 1548.8572998046875 130.64324951171875 2150.00537109375 141.54000854492188 1717.7203369140625 152.0584716796875 4208.88232421875 152.9892120361328 5007.5498046875 194.81838989257812 2065.7333984375 221.01202392578125 1608.897705078125 224.08319091796875 4191.88427734375 228.06057739257812 3054.38037109375 256.0549011230469 6076.326171875 273.05792236328125 276643.65625 382.0380859375 1883.9500732421875 390.87408447265625 2203.410888671875 END IONS BEGIN IONS 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152629 SCANS=366 54.155391693115234 1166.9630126953125 57.43724060058594 1094.2188720703125 59.01319122314453 2122.775146484375 65.00269317626953 1557.2960205078125 70.63197326660156 1198.4564208984375 71.01339721679688 3283.1357421875 80.05032348632812 5760.90673828125 90.03472900390625 22982.939453125 92.05113983154297 1352.7838134765625 94.02996063232422 2595.626953125 96.0452880859375 1629.264404296875 98.97203826904297 5731.2861328125 106.02998352050781 27458.3125 108.04571533203125 17406.548828125 120.045654296875 3090.04296875 122.02505493164062 3194.954833984375 126.89429473876953 1415.7918701171875 130.81881713867188 1539.228271484375 132.04556274414062 1589.5716552734375 134.02496337890625 63133.8046875 135.0200653076172 4627.42236328125 136.0408477783203 2267.392822265625 137.0238800048828 1556.7100830078125 146.14695739746094 1233.8724365234375 148.04037475585938 2783.774169921875 150.0546417236328 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SCANS=198 50.32923889160156 990.6919555664062 51.283599853515625 1014.0632934570312 51.47991943359375 1380.1553955078125 58.57931137084961 1036.0147705078125 59.01304626464844 5244.9111328125 62.591514587402344 1373.278564453125 65.99760437011719 2374.89453125 66.03407287597656 17279.251953125 66.69764709472656 1131.689697265625 67.01820373535156 2743.546142578125 68.01355743408203 1513.5550537109375 68.99739837646484 4560.771484375 71.01322174072266 1457.0137939453125 71.63114166259766 1371.2685546875 76.29513549804688 1425.5601806640625 80.04998779296875 18944.4765625 82.02947998046875 3454.40869140625 83.57809448242188 1570.014404296875 94.02999114990234 1423.60986328125 101.02418518066406 2100.37353515625 109.04061126708984 2454.053466796875 110.02470397949219 472750.78125 112.04024505615234 1850.455810546875 115.928955078125 9572.2255859375 120.04511260986328 2312.22021484375 124.04035186767578 39583.5546875 125.03494262695312 1660.125244140625 126.03873443603516 1864.13134765625 130.31036376953125 1385.46728515625 132.04563903808594 2008.2191162109375 133.17237854003906 1279.0921630859375 134.02452087402344 11652.873046875 136.04029846191406 1798.3536376953125 148.0404510498047 3735.03857421875 149.0355987548828 1526.5606689453125 152.0352783203125 39752.609375 176.03521728515625 17942.046875 178.05117797851562 2646.498046875 182.04464721679688 2360.563232421875 194.0457763671875 4634.5078125 206.04588317871094 3967.992431640625 224.05673217773438 7210.0048828125 242.067138671875 251980.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016152631 PEPMASS=234.09988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="2',3'-Dideoxyadenosine" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(C3CCC(CO)O3)c2ncn1 INCHI=InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13) INCHIAUX=WVXRAFOPTSTNLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152631 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152631 SCANS=729 55.9434700012207 1187.8878173828125 69.08060455322266 1144.614501953125 107.03624725341797 2796.19873046875 133.03955078125 5667.724609375 134.04725646972656 70919.9765625 143.8929443359375 1187.3878173828125 174.07843017578125 2267.932861328125 234.0998077392578 29835.873046875 END IONS BEGIN IONS TITLE=CCMSLIB00016152632 PEPMASS=361.104416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=MLS000054999 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O INCHI=InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24) INCHIAUX=MBXHULDEJNNQLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152632 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152632 SCANS=1224 59.013328552246094 19328.9765625 61.93098068237305 6581.75390625 71.01354217529297 27132.32421875 80.05034637451172 37674.04296875 89.02435302734375 36770.02734375 95.03775024414062 11584.8037109375 96.04547882080078 155412.71875 108.04535675048828 9109.935546875 109.01756286621094 9809.4267578125 121.02970886230469 1864767.75 124.0405502319336 932470.75 125.03579711914062 1052488.625 126.01973724365234 7954.29638671875 129.9305877685547 9009.6533203125 136.03965759277344 11455.2890625 139.05215454101562 18409.4921875 154.05133056640625 24384.39453125 160.0222930908203 7445.904296875 163.0511016845703 13184.8505859375 167.04632568359375 1433351.75 178.05162048339844 17051.0703125 184.9681854248047 33560.79296875 185.97084045410156 35368.640625 191.04629516601562 58266.7421875 191.4709930419922 9220.080078125 195.0408172607422 28014.974609375 196.0602569580078 17637.708984375 207.20248413085938 8784.8583984375 209.0572967529297 44767.48046875 221.05718994140625 31389.89453125 239.06777954101562 134816.625 287.1571350097656 8387.6416015625 318.09808349609375 32952.35546875 350.7012634277344 8727.541015625 361.1044921875 654982.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016152634 PEPMASS=273.089582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=83546-42-3 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O INCHI=InChI=1S/C11H15FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h3,6-8,10,15-16H,2,4H2,1H3,(H,13,17,18) INCHIAUX=SWFJAJRDLUUIOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152634 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152634 SCANS=787 50.13624954223633 963.2877197265625 54.1364631652832 1273.8450927734375 59.01321029663086 1547.5635986328125 59.062652587890625 1263.38916015625 59.845149993896484 1153.5224609375 87.02043914794922 1473.0728759765625 138.05589294433594 1975.9100341796875 139.0513458251953 58317.3203125 162.05613708496094 12943.5185546875 163.05140686035156 6100.42919921875 177.0670623779297 6057.91943359375 181.06214904785156 8708.9501953125 183.05682373046875 1457.9300537109375 192.0667724609375 3965.380126953125 193.0618133544922 3314.43115234375 204.53887939453125 1309.19384765625 205.06222534179688 6335.1044921875 210.07737731933594 15490.91015625 235.07244873046875 2489.6787109375 253.08306884765625 21226.796875 254.80433654785156 1500.28466796875 273.0895690917969 6915.46484375 END IONS BEGIN IONS TITLE=CCMSLIB00016152635 PEPMASS=308.098964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Aceneuramic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)NC(C(O)CC(=O)C(=O)O)C(O)C(O)C(O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21) INCHIAUX=KBGAYAKRZNYFFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152635 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152635 SCANS=142 53.020347595214844 1581.287109375 54.801780700683594 1190.63330078125 59.01314926147461 9659.3740234375 67.6327896118164 1429.030517578125 71.04961395263672 2927.970703125 82.02937316894531 1397.2366943359375 87.0083999633789 399255.25 89.02399444580078 3076.619384765625 98.06094360351562 42954.73828125 98.08777618408203 1316.3387451171875 100.04013061523438 7329.04833984375 101.02426147460938 4631.1962890625 119.03506469726562 16231.1884765625 126.0560302734375 2314.95458984375 142.05029296875 2468.015380859375 153.18516540527344 1516.7177734375 170.0458984375 67984.5625 201.0792236328125 1594.1754150390625 278.1248779296875 1674.133056640625 308.0210266113281 1883.2960205078125 308.0987243652344 15369.685546875 END IONS BEGIN IONS TITLE=CCMSLIB00016152636 PEPMASS=345.062669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=5'-O-sulfamoyladenosine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1 INCHI=InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20) INCHIAUX=GNZLUJQJDPRUTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152636 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152636 SCANS=640 53.71745681762695 1849.42626953125 67.0051040649414 1795.487060546875 69.2238998413086 1649.6275634765625 77.96060180664062 3835.88037109375 77.96507263183594 62448.2265625 79.95691680908203 48003.1796875 80.96475982666016 12452.798828125 89.19685363769531 1535.951904296875 95.97588348388672 1130419.75 106.2511215209961 1553.245361328125 107.03620147705078 4162.9521484375 119.81362915039062 1571.6380615234375 119.97467041015625 1510.8323974609375 134.04727172851562 60618.07421875 137.98666381835938 26207.51171875 149.9867401123047 13658.3662109375 152.98583984375 4016.054931640625 165.98138427734375 2702.810791015625 210.00830078125 17478.1640625 345.0625915527344 44807.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016152637 PEPMASS=264.110434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Metacavir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c2ncn(C3CCC(CO)O3)c2nc(N)n1 INCHI=InChI=1S/C11H15N5O3/c1-18-10-8-9(14-11(12)15-10)16(5-13-8)7-3-2-6(4-17)19-7/h5-7,17H,2-4H2,1H3,(H2,12,14,15) INCHIAUX=FJAOCNGVPLTSLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152637 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152637 SCANS=853 54.34685134887695 1099.025146484375 62.82273483276367 1023.6415405273438 64.72384643554688 1174.6866455078125 65.0134506225586 1275.715087890625 69.06121826171875 1314.2236328125 84.07379150390625 1102.83203125 90.0098876953125 1700.0799560546875 98.85104370117188 1323.077392578125 106.0285415649414 5718.73779296875 116.94544982910156 1484.5390625 132.03167724609375 14799.5673828125 149.03419494628906 39762.96875 152.79937744140625 1264.532470703125 164.05784606933594 190001.96875 178.43165588378906 1516.5369873046875 204.08859252929688 2879.919189453125 264.0712890625 1530.85205078125 264.1101989746094 2746.5654296875 271.0899353027344 1495.625 END IONS BEGIN IONS TITLE=CCMSLIB00016152639 PEPMASS=305.09701 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=fluconazole [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 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=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152639 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152639 SCANS=1045 55.02949905395508 17400.03515625 60.30586242675781 12687.970703125 65.01396179199219 25763.65234375 65.81731414794922 18193.853515625 65.9980239868164 66362.71875 66.03431701660156 12836.7490234375 66.85641479492188 13737.0185546875 67.0297622680664 66184.546875 68.02500915527344 9401935.0 81.02159118652344 19063.22265625 82.04084777832031 59163.484375 93.01453399658203 57766.37109375 94.0298843383789 60914.8671875 94.04098510742188 460602.8125 95.0250015258789 45201.0234375 104.543212890625 34680.88671875 108.02046203613281 586656.6875 108.98773956298828 23586.29296875 110.03562927246094 15014.779296875 113.02102661132812 56735.27734375 120.43644714355469 16788.9296875 122.03618621826172 615105.1875 122.04537963867188 23398.685546875 136.05157470703125 21454.37109375 149.04730224609375 22501.873046875 149.05783081054688 98386.484375 163.062744140625 17373.515625 164.0575714111328 48405.87109375 180.850830078125 19919.359375 191.06887817382812 14319635.0 202.0419921875 48625.27734375 219.8731689453125 15963.333984375 222.04847717285156 193892.90625 270.1034240722656 18255.7890625 END IONS BEGIN IONS TITLE=CCMSLIB00016152640 PEPMASS=379.097231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=methicillin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23) INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152640 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152640 SCANS=891 56.59666442871094 1168.6834716796875 64.92292022705078 1352.7188720703125 72.99434661865234 2737.026123046875 72.99842071533203 44933.03515625 73.00215911865234 3106.26171875 80.92351531982422 1660.29443359375 81.6617431640625 1447.3870849609375 89.61299133300781 1560.926513671875 99.98574829101562 8993.4091796875 108.02147674560547 15391.19921875 108.49825286865234 1467.5753173828125 109.29499816894531 1446.1358642578125 123.04485321044922 9503.6708984375 135.00852966308594 2993.885498046875 166.0518341064453 4746.8154296875 175.4280242919922 1604.3214111328125 176.03701782226562 2207.37890625 190.05201721191406 2285.260986328125 191.0050048828125 8103.158203125 205.66314697265625 1699.1513671875 206.02783203125 3423.304931640625 223.0142822265625 2018.599609375 223.03091430664062 84211.625 238.05438232421875 147662.3125 274.6514587402344 1907.020751953125 330.6346130371094 2029.0401611328125 349.7286682128906 1834.0960693359375 END IONS BEGIN IONS TITLE=CCMSLIB00016152642 PEPMASS=260.049942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="6-(3,6-Dihydro-2-oxo-2H-1,3,4-thiadiazin-5-yl)-3,4-dihydro-2(1H)-quinolinone" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1CCc2c(ccc(C3=NNC(=O)SC3)c2)N1 INCHI=InChI=1S/C12H11N3O2S/c16-11-4-2-7-5-8(1-3-9(7)13-11)10-6-18-12(17)15-14-10/h1,3,5H,2,4,6H2,(H,13,16)(H,15,17) INCHIAUX=QPPSCFGHRUEFFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152642 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152642 SCANS=1107 52.15254211425781 3119.935302734375 52.154701232910156 12040.064453125 56.334354400634766 2585.534912109375 56.63212585449219 2690.6669921875 56.833133697509766 3067.316650390625 57.97496795654297 10902.009765625 65.83463287353516 2795.648681640625 66.04796600341797 2616.301025390625 71.92041778564453 2844.526611328125 75.98577880859375 13453.1728515625 79.90816497802734 2843.15185546875 83.48785400390625 3130.355224609375 85.85218048095703 3005.335205078125 86.0511703491211 3157.220458984375 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152655 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152655 SCANS=1521 52.068050384521484 2674.804443359375 52.07020568847656 5714.654296875 53.02781677246094 2597.03564453125 63.96179962158203 251158.5 68.71038055419922 2501.318603515625 71.40852355957031 2241.38037109375 77.96499633789062 43080.50390625 78.0835189819336 2187.135498046875 78.97282409667969 35999.5078125 79.9809799194336 11019.8876953125 84.2035140991211 2675.394775390625 93.9605484008789 9209.0498046875 106.05365753173828 53987.7734375 133.9626007080078 2807.419921875 150.95494079589844 2683.738037109375 156.0124969482422 4027.96142578125 158.92530822753906 5296.759765625 170.0157928466797 1067888.0 182.0969696044922 13301.388671875 197.0851593017578 2882.37744140625 214.8070526123047 2880.5361328125 228.56869506835938 2762.887451171875 261.0704345703125 1201474.5 END IONS BEGIN IONS TITLE=CCMSLIB00016152657 PEPMASS=338.035364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=207306-50-1 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1 INCHI=InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3 INCHIAUX=QILRYFCEXLFIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152657 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152657 SCANS=1751 50.59447479248047 1106.072998046875 55.882423400878906 1280.976806640625 59.143394470214844 1207.424072265625 59.62017822265625 1308.2860107421875 62.40800094604492 1334.7744140625 64.80135345458984 1314.2965087890625 68.36222076416016 1386.0733642578125 74.99082946777344 2283.846435546875 83.99116516113281 4406.75830078125 87.42264556884766 1752.0992431640625 94.58008575439453 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INCHIAUX=JPGDYIGSCHWQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152658 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152658 SCANS=804 73.05316925048828 1355.85009765625 87.42786407470703 1021.1483764648438 91.93888092041016 1882.2659912109375 96.97554779052734 1546.4107666015625 99.92558288574219 1295.70654296875 102.05561065673828 2530.264892578125 103.92930603027344 3882.514892578125 104.17601776123047 1159.6329345703125 116.92948150634766 1160.3758544921875 121.05329132080078 206762.921875 122.89515686035156 1161.8790283203125 123.03224182128906 1241.6734619140625 134.06126403808594 1110.80859375 135.8944091796875 1804.245849609375 136.0767364501953 503674.21875 136.891845703125 5894.77197265625 137.02516174316406 1223.7635498046875 153.04296875 19498.240234375 154.07763671875 1345.858642578125 END IONS BEGIN IONS TITLE=CCMSLIB00016152659 PEPMASS=303.081083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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IONS TITLE=CCMSLIB00016152664 PEPMASS=434.219873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=valsartan [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C 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) INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152664 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152664 SCANS=1192 51.0746955871582 1543.478515625 51.52793884277344 1343.5303955078125 54.9082145690918 1482.2982177734375 56.95934295654297 1443.0164794921875 58.022422790527344 1734.4683837890625 71.39979553222656 1702.0047607421875 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276.1509094238281 20060.888671875 278.1546630859375 3844.9951171875 294.1520690917969 9778.068359375 304.1572570800781 51762.56640625 307.1454772949219 23633.166015625 316.20880126953125 2538.5859375 322.15887451171875 2512.714599609375 332.2008972167969 9551.5947265625 334.2214660644531 1946.4801025390625 350.16241455078125 174999.03125 352.83978271484375 2183.6455078125 362.2243347167969 8252.083984375 390.2298278808594 8348.076171875 391.2030029296875 35964.28515625 416.21026611328125 2366.400146484375 427.4275207519531 2073.557861328125 430.8503112792969 1983.614501953125 434.2198791503906 148984.765625 439.99481201171875 1935.0433349609375 449.9204406738281 2153.183837890625 END IONS BEGIN IONS TITLE=CCMSLIB00016152666 PEPMASS=597.273331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Rupintrivir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41) INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152666 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152666 SCANS=1786 56.22994613647461 2103.135986328125 56.418331146240234 1870.3046875 57.033992767333984 6241.9755859375 64.01882934570312 8720.3125 65.998046875 11398.072265625 68.55030059814453 2709.526123046875 82.02961730957031 2777528.25 84.04519653320312 6465.353515625 85.0770034790039 3779.523681640625 85.15135192871094 2714.947265625 94.0297622680664 22994.171875 95.01386260986328 3168.927978515625 96.00908660888672 4951.0390625 99.74261474609375 2627.468017578125 106.55195617675781 2294.7734375 109.04122924804688 12600.7783203125 112.04058074951172 66093.84375 122.02490234375 5650.35986328125 123.05635070800781 13976.369140625 124.06429290771484 34646.13671875 133.0459747314453 3121.5654296875 138.04368591308594 3767.32666015625 140.0716094970703 21673.982421875 152.07212829589844 2987.2275390625 168.0669708251953 5551.75048828125 179.0590057373047 4768.423828125 179.0830078125 11531.546875 180.06683349609375 7490.93408203125 181.09840393066406 276135.40625 185.06924438476562 9730.5341796875 206.0620574951172 14759.1181640625 208.36904907226562 2668.606689453125 221.99557495117188 3154.901123046875 244.1145782470703 3158.489013671875 260.10980224609375 13198.9501953125 270.0554504394531 2895.19140625 276.28570556640625 2784.585205078125 288.1042175292969 118251.84375 308.65350341796875 2745.987548828125 318.14605712890625 12112.95703125 321.1449890136719 13176.7060546875 375.82275390625 2984.21142578125 405.19061279296875 8619.7685546875 514.2356567382812 112565.0703125 514.3133544921875 5684.32666015625 END IONS BEGIN IONS TITLE=CCMSLIB00016152667 PEPMASS=439.152639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=candesartan [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)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=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152667 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152667 SCANS=1024 51.95024490356445 1896.9210205078125 66.7017822265625 1970.8223876953125 70.35639190673828 1774.1636962890625 70.36555480957031 2500.951171875 76.36457061767578 1965.251708984375 91.40435028076172 2921.1689453125 104.03816986083984 2950.007568359375 117.04596710205078 34476.125 119.28067779541016 2026.5947265625 132.0330352783203 447513.0625 133.04083251953125 403740.1875 145.04100036621094 18352.478515625 147.02008056640625 62225.078125 148.0278778076172 3130.128662109375 160.02825927734375 2314.687255859375 161.0721435546875 88966.96875 165.07110595703125 25886.98046875 176.02288818359375 106103.765625 177.03079223632812 36437.05859375 178.06629943847656 4588.369140625 190.06642150878906 29100.701171875 195.08184814453125 6954.22509765625 198.13230895996094 2027.5506591796875 205.06210327148438 67696.234375 205.0804443359375 4595.56982421875 206.08499145507812 16598.171875 266.0974426269531 3779.751953125 281.1082458496094 38632.7109375 292.1009521484375 23710.50390625 293.10870361328125 168047.703125 295.0880126953125 2447.495849609375 306.1043395996094 55866.625 307.08746337890625 6686.43994140625 308.0957336425781 4852.28125 309.10369873046875 1064407.0 310.11175537109375 74151.3515625 311.119384765625 48255.21484375 323.1072082519531 7012.82958984375 324.1148376464844 57305.1875 325.1009216308594 3374.485107421875 339.12408447265625 8882.580078125 339.154296875 7080.17333984375 352.14593505859375 18537.744140625 354.10125732421875 59736.078125 365.5360107421875 2469.1767578125 367.15771484375 33354.05859375 368.1036376953125 6798.43115234375 395.16253662109375 12308.134765625 396.1354675292969 41121.1640625 411.1480407714844 21346.662109375 439.1525573730469 262405.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016152669 PEPMASS=352.01532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Aceclofenac [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl INCHI=InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21) INCHIAUX=MNIPYSSQXLZQLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152669 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152669 SCANS=1327 75.00823211669922 151399.3125 97.93888854980469 1486.750244140625 101.25637817382812 1561.57861328125 109.82256317138672 1540.034912109375 135.08871459960938 1455.2911376953125 141.86366271972656 1653.2406005859375 169.73257446289062 1505.734619140625 250.02000427246094 2403.24267578125 274.6606140136719 1424.2889404296875 END IONS BEGIN IONS TITLE=CCMSLIB00016152670 PEPMASS=313.065569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Valdecoxib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)no1 INCHI=InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) INCHIAUX=LNPDTQAFDNKSHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152670 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152670 SCANS=1674 61.471343994140625 3123.423828125 61.969749450683594 157258.84375 63.961605072021484 46076.55859375 63.96464538574219 3600.1201171875 66.03430938720703 5159.86083984375 75.09788513183594 4231.69921875 77.96489715576172 204539.125 78.97268676757812 100100.75 78.97732543945312 4451.12744140625 79.9805679321289 365348.8125 86.75247955322266 2887.343505859375 91.05500793457031 9474.8330078125 92.05036926269531 30141.06640625 93.96016693115234 13005.66796875 102.03457641601562 30227.8984375 116.05048370361328 15917.4169921875 117.04578399658203 43102.2421875 118.06620788574219 3070697.0 119.05006408691406 61569.5234375 119.97673797607422 3645.764404296875 129.04566955566406 24999.37890625 130.05345153808594 10960.47265625 131.03746032714844 24854.896484375 131.04791259765625 4991.04052734375 134.0606689453125 4386.6328125 136.07693481445312 8055.50341796875 143.061279296875 23664.484375 144.0458984375 25990.3984375 144.06922912597656 560092.0 145.05311584472656 29541.90234375 146.0247802734375 3845.189208984375 146.06105041503906 114891.140625 158.0603485107422 5339.4365234375 162.05633544921875 6119.39404296875 166.06564331054688 9787.76953125 167.07394409179688 9283.955078125 172.0642547607422 306374.0 179.0738983154297 4843.0263671875 182.0279541015625 3944.995849609375 185.00732421875 4913.30615234375 187.9161376953125 3435.704833984375 190.05067443847656 4339.02392578125 190.066162109375 48881.05078125 191.0738067626953 25358.552734375 192.08193969726562 272949.9375 192.8032989501953 3887.45654296875 194.06121826171875 9210.6982421875 195.0680389404297 6472.76806640625 205.0762176513672 6326.09228515625 206.08489990234375 396678.5625 207.06939697265625 20504.236328125 207.09275817871094 91368.6796875 208.07688903808594 41284.71875 209.0848388671875 5463.82666015625 210.0230712890625 698455.3125 218.0613250732422 11460.0048828125 221.0860137939453 18821.576171875 222.05612182617188 96886.7578125 222.0906524658203 5077.353515625 231.0694580078125 4342.33935546875 232.07687377929688 41668.1171875 233.0846710205078 40624.3984375 234.0926513671875 432300.46875 236.07154846191406 99973.9921875 237.0341796875 5158.90576171875 237.07969665527344 30994.98828125 238.05087280273438 10945.1689453125 248.09527587890625 44896.828125 249.10336303710938 288140.71875 250.0875244140625 12087.92578125 264.0670471191406 5895.685546875 265.0745849609375 18232.779296875 270.0469055175781 23174.486328125 271.05462646484375 190637.03125 293.09295654296875 7954.4189453125 313.0654602050781 5260855.0 324.5227355957031 3520.205322265625 END IONS BEGIN IONS TITLE=CCMSLIB00016152671 PEPMASS=394.159269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=101387-97-7 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1 INCHI=InChI=1S/C22H25N3O2S/c1-12-17(23-8-7-18(12)27-6)11-28-20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25) INCHIAUX=RUTMNCYLHDVUCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152671 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152671 SCANS=1929 53.51426696777344 1634.6812744140625 55.160438537597656 1540.67822265625 57.975006103515625 4394.84912109375 59.01306915283203 29949.392578125 60.016319274902344 1881.0460205078125 61.987693786621094 7239.88232421875 62.72215270996094 4345.44921875 76.26312255859375 2199.648681640625 79.02091217041016 2280.47509765625 152.8674774169922 1988.32373046875 215.06549072265625 3118.7158203125 227.0288543701172 2965.474365234375 228.03640747070312 51399.2109375 229.0443572998047 18353.0390625 243.05982971191406 461432.5625 244.06765747070312 218186.75 258.0063781738281 1944.8765869140625 258.08319091796875 206262.078125 259.0910949707031 780819.0 334.2657165527344 6039.1796875 394.1594543457031 306003.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016152673 PEPMASS=610.293648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=L-159689 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCCN(C(=O)c1ccccc1)c1cc2c(cc1)nc(CCC)n(Cc1ccc(-c3ccccc3-c3n[nH]nn3)cc1)c2=O INCHI=InChI=1S/C37H37N7O2/c1-3-5-11-23-43(36(45)28-13-7-6-8-14-28)29-21-22-33-32(24-29)37(46)44(34(38-33)12-4-2)25-26-17-19-27(20-18-26)30-15-9-10-16-31(30)35-39-41-42-40-35/h6-10,13-22,24H,3-5,11-12,23,25H2,1-2H3,(H,39,40,41,42) INCHIAUX=JQXJNTQZCWEHKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152673 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152673 SCANS=1795 52.59269332885742 1664.9014892578125 65.73307037353516 1923.1856689453125 77.43463134765625 1998.950927734375 80.62689208984375 1894.5621337890625 82.23749542236328 1888.1705322265625 108.95879364013672 2028.3594970703125 111.99974060058594 1922.524169921875 127.26416778564453 1991.8126220703125 212.0474090576172 6151.412109375 214.09906005859375 4325.212890625 228.07798767089844 111922.0 277.084228515625 5288.3779296875 305.1178894042969 11424.0859375 360.1719970703125 28390.66796875 376.2030334472656 141129.1875 442.3278503417969 3031.412109375 554.2769775390625 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152686 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152686 SCANS=1885 56.95614242553711 1687.08642578125 60.0591926574707 1540.7503662109375 66.04190063476562 1871.9188232421875 77.93498229980469 2245.7919921875 86.00109100341797 1943.2733154296875 86.06062316894531 3143.3193359375 91.05480194091797 3600.4287109375 96.04556274414062 3903.603271484375 96.6468276977539 2387.75732421875 114.05614471435547 6249.08154296875 115.05496978759766 2057.7158203125 122.0484848022461 2825.594482421875 123.05662536621094 5659.17333984375 125.03592681884766 6035.322265625 148.0403289794922 8444.02734375 150.0560302734375 11737.455078125 159.85269165039062 2487.3017578125 176.03543090820312 4779.03369140625 190.0503387451172 3305.750732421875 191.0580596923828 4901.9111328125 217.1329803466797 3714.590576171875 227.1192626953125 18866.935546875 230.11920166015625 3136.392333984375 243.11395263671875 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239.21250915527344 6069.3544921875 283.2389221191406 2730.014892578125 293.2239074707031 7839.7509765625 311.23370361328125 4129.53955078125 325.25079345703125 5177.1259765625 343.2605895996094 108132.46875 387.2491149902344 8075.080078125 442.3298645019531 1953.0401611328125 END IONS BEGIN IONS TITLE=CCMSLIB00016152703 PEPMASS=603.330473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Telinavir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44) INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152703 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152703 SCANS=1918 59.253936767578125 1839.076171875 70.02938842773438 1944.750244140625 95.0248794555664 28510.365234375 96.00900268554688 17894.7421875 97.04065704345703 5677.537109375 98.02449035644531 15763.208984375 103.9973373413086 2013.0177001953125 113.03569793701172 281452.59375 115.05125427246094 3549.64599609375 118.06648254394531 7561.95458984375 158.06101989746094 24098.880859375 171.05618286132812 4329.7109375 217.09751892089844 5782.2958984375 218.15505981445312 3852.6318359375 268.07293701171875 14863.60546875 285.09893798828125 9672.369140625 332.1983337402344 192047.6875 348.8697204589844 2154.397216796875 357.465087890625 2489.189453125 486.2489318847656 6447.89404296875 504.2622375488281 94381.9609375 END IONS BEGIN IONS TITLE=CCMSLIB00016152704 PEPMASS=434.058411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152707 SCANS=1506 56.868629455566406 26293.8984375 59.46168899536133 29050.673828125 66.03414916992188 447736.34375 92.05046844482422 40957.4453125 94.02949523925781 68669888.0 100.44548034667969 32102.923828125 139.69374084472656 33346.05078125 151.20204162597656 32258.1953125 154.11380004882812 37584.73828125 164.02500915527344 33589.21484375 251.16844177246094 33909.23828125 255.35055541992188 34013.53515625 324.13507080078125 56379.6640625 END IONS BEGIN IONS TITLE=CCMSLIB00016152709 PEPMASS=440.165132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Tomeglovir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28) INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152709 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152709 SCANS=1823 63.96169662475586 26092.8671875 69.92601776123047 6825.00732421875 70.71649169921875 3583.831298828125 78.27777862548828 11970.26171875 79.95692443847656 5871.66455078125 87.82508087158203 3716.89599609375 100.0811767578125 4523.19140625 105.04608917236328 4931.9296875 106.05374908447266 8540.2490234375 107.06150817871094 18229.04296875 119.07369995117188 5138.41943359375 121.85188293457031 3898.63818359375 143.05030822753906 74787.71875 144.93475341796875 6315.20263671875 156.0818328857422 49066.21875 170.09727478027344 6476.4951171875 171.02235412597656 4520.45751953125 171.06883239746094 13099.373046875 172.077392578125 13884.458984375 177.1033477783203 6686.7041015625 186.09263610839844 42964.61328125 214.08798217773438 8060.4384765625 220.0440216064453 177068.546875 234.0596160888672 1643162.0 248.05038452148438 5046.80322265625 260.11920166015625 24006.255859375 261.127685546875 71028.0546875 273.09130859375 5450.49658203125 276.1503601074219 64870.85546875 324.081787109375 47672.89453125 325.089599609375 27390.462890625 330.163330078125 6296.17919921875 340.1127014160156 716270.25 346.192138671875 5607.35107421875 352.0771179199219 23544.71875 376.2027893066406 11008.986328125 410.1551513671875 112878.0234375 440.1650695800781 1418081.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152710 PEPMASS=360.168133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=C1C(CO)C(OC(=O)C(C)(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C17H23N5O4/c1-8-9(6-23)11(26-15(25)17(2,3)4)5-10(8)22-7-19-12-13(22)20-16(18)21-14(12)24/h7,9-11,23H,1,5-6H2,2-4H3,(H3,18,20,21,24) INCHIAUX=FNSQZLWFZNBRAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152710 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152710 SCANS=1264 52.11988830566406 5430.11083984375 54.12074279785156 5006.77978515625 55.75021743774414 4871.79833984375 59.429874420166016 5836.11376953125 62.180877685546875 6643.82568359375 62.818885803222656 6649.76318359375 64.46263122558594 5227.87060546875 65.01373291015625 7468.2197265625 66.00895690917969 11370.2138671875 71.07642364501953 5445.60888671875 73.04769134521484 7059.853515625 76.15406036376953 7170.88134765625 78.79359436035156 5997.16064453125 82.04057312011719 19209.376953125 101.06057739257812 1428055.625 104.05039978027344 149565.390625 106.02825164794922 93148.859375 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31053.57421875 112.57483673095703 59058.46875 115.57416534423828 40018.625 137.0208282470703 81571.1953125 145.02664184570312 38616.765625 145.6453399658203 29021.36328125 157.0266876220703 125462.71875 185.03382873535156 88986.5390625 188.07177734375 4961909.5 189.01580810546875 36000.13671875 202.84922790527344 29124.123046875 213.0282745361328 53424.74609375 239.0438232421875 39901.60546875 239.32955932617188 28906.08203125 283.03375244140625 22448516.0 294.8946533203125 37412.4140625 323.8709716796875 35353.3828125 375.0964050292969 26943926.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152713 PEPMASS=369.970683 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=FIACITABINE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17) INCHIAUX=GIMSJJHKKXRFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152713 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152713 SCANS=707 56.285526275634766 1260.8841552734375 74.3426513671875 1467.424072265625 79.68876647949219 1658.22216796875 87.44003295898438 1810.314697265625 102.19366455078125 1554.734619140625 109.02081298828125 4466.50927734375 126.90499877929688 486822.625 147.1873779296875 1564.8980712890625 179.04640197753906 7632.927734375 192.92669677734375 2308.564208984375 199.05274963378906 4736.89794921875 203.11068725585938 1736.8563232421875 205.8512725830078 1704.7366943359375 234.02000427246094 1623.9290771484375 235.93289184570312 3676.07080078125 236.9330596923828 55082.2265625 258.9374694824219 12399.130859375 295.2284851074219 1784.7783203125 306.9583740234375 3547.739990234375 326.9664306640625 10195.837890625 369.9706726074219 9568.0361328125 END IONS BEGIN IONS TITLE=CCMSLIB00016152715 PEPMASS=323.053766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL5722549 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=N#CNc1nc2cc(-n3ccc(=O)cc3)c([N+](=O)[O-])cc2[nH]c1=O INCHI=InChI=1S/C14H8N6O4/c15-7-16-13-14(22)18-10-6-12(20(23)24)11(5-9(10)17-13)19-3-1-8(21)2-4-19/h1-6H,(H,16,17)(H,18,22) INCHIAUX=ADPHGDUUADGFSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152715 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152715 SCANS=730 52.5945930480957 1488.8919677734375 54.17013168334961 1141.1824951171875 58.09550476074219 1191.96142578125 69.24969482421875 1357.3004150390625 82.69251251220703 1252.01025390625 94.0296630859375 3282.998046875 181.0646209716797 3511.338134765625 197.0596923828125 11575.126953125 221.07102966308594 9188.80859375 224.04656982421875 1602.0670166015625 225.0541229248047 3506.680908203125 236.04640197753906 5039.09326171875 241.04940795898438 9030.3798828125 249.06536865234375 5226.46533203125 252.04222106933594 3725.810791015625 255.05262756347656 4412.81201171875 271.0472106933594 48132.078125 277.0624084472656 1858.4820556640625 287.1121826171875 1590.028564453125 296.04290771484375 1500.47119140625 323.0538024902344 131896.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016152716 PEPMASS=290.060811 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Amidapsone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17) INCHIAUX=UPWPBIUUSLIWAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152716 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152716 SCANS=1049 52.672447204589844 14459.75 54.816200256347656 15485.7490234375 55.57529830932617 15999.8603515625 60.5068359375 16619.43359375 63.240238189697266 15197.1435546875 63.961761474609375 97841.7578125 79.95700073242188 46126.83984375 80.47844696044922 22713.0625 91.03669738769531 43743.18359375 91.04239654541016 877039.375 92.05026245117188 37424.60546875 92.42620849609375 19468.3984375 107.03759002685547 3641610.25 110.43346405029297 19773.189453125 112.67450714111328 29291.748046875 112.68136596679688 29389.2265625 126.51573944091797 18149.57421875 149.27755737304688 19375.03125 155.0047149658203 2168033.5 156.01243591308594 226848.515625 156.4185791015625 23352.1328125 182.08474731445312 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SPECTRUMID=CCMSLIB00016152719 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152719 SCANS=1654 53.0889778137207 8217.9638671875 53.56610870361328 8988.8876953125 53.80472183227539 7337.70068359375 61.25413513183594 7519.7265625 63.961669921875 11237.9814453125 68.99536895751953 657289.0625 70.43569946289062 7815.89453125 77.7203598022461 8664.28125 78.9853744506836 19630.38671875 90.99201202392578 7639.07568359375 91.51690673828125 7704.34619140625 92.83195495605469 7604.09814453125 121.08694458007812 8188.744140625 165.02711486816406 97567.8046875 185.03326416015625 293551.78125 192.55992126464844 10238.2509765625 212.0438690185547 27087.623046875 242.07228088378906 30873.259765625 243.0803680419922 523396.375 246.0674285888672 236191.921875 247.07447814941406 20620.666015625 260.0828552246094 18391.32421875 268.5758972167969 9271.8408203125 285.06439208984375 39429.796875 286.07183837890625 91476.234375 289.0596008300781 35325.41015625 293.076171875 36068.671875 310.05816650390625 11460.607421875 311.0637512207031 87786.9921875 312.07647705078125 54407.53125 313.08343505859375 1126614.625 314.0553283691406 38931.90234375 316.07049560546875 625010.1875 317.079345703125 93193.1953125 319.0575866699219 32606.212890625 322.0658264160156 213485.828125 328.0712585449219 100513.765625 329.07843017578125 97298.2109375 330.089111328125 13542.7333984375 344.0650939941406 38107.94140625 345.070556640625 14058.17578125 365.0577697753906 16520.484375 372.0615539550781 51312.62109375 390.054443359375 20353.6640625 392.0689697265625 6545509.5 END IONS BEGIN IONS TITLE=CCMSLIB00016152720 PEPMASS=222.113776 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ETHAMIVAN [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCN(CC)C(=O)c1cc(OC)c(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3 INCHIAUX=BQJODPIMMWWMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152720 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152720 SCANS=1182 50.035892486572266 3730.38720703125 50.037879943847656 1442.46533203125 52.71529769897461 1206.68896484375 53.601566314697266 2238.258056640625 56.6689453125 1173.6978759765625 65.002685546875 6553.82080078125 66.68927001953125 1398.037353515625 67.01824188232422 1495.1103515625 69.03390502929688 2140.699462890625 72.04497528076172 1577.9395751953125 79.01861572265625 1800.7962646484375 80.0263442993164 2496.197998046875 81.03400421142578 18723.544921875 95.0136489868164 4265.095703125 97.02973175048828 2272.481689453125 98.44158935546875 1497.1685791015625 105.02174377441406 9181.431640625 107.0135498046875 13748.453125 108.0216064453125 26011.7421875 109.0294418334961 19685.810546875 111.84689331054688 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=MKM43J1EZW [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2 INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32) INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152722 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152722 SCANS=2053 58.99543380737305 414728.78125 71.01335144042969 9100.6376953125 102.98593139648438 31928.451171875 105.00143432617188 1903.5687255859375 115.3551025390625 2051.62548828125 115.8838882446289 1987.61767578125 148.2856903076172 1917.7255859375 177.2244110107422 1994.0858154296875 180.0587921142578 4762.4970703125 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Nitenpyram [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCN(Cc1cnc(Cl)cc1)C(=C[N+](=O)[O-])NC INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3 INCHIAUX=CFRPSFYHXJZSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152724 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152724 SCANS=778 55.02947235107422 5353.552734375 58.02920150756836 4234.0791015625 60.0084114074707 10823.1650390625 63.07271957397461 3662.00244140625 69.0089111328125 17893.658203125 72.00846099853516 6852.267578125 73.97490692138672 4467.130859375 83.02488708496094 6407.55908203125 85.04037475585938 21356.25 85.95863342285156 4148.2353515625 97.60829162597656 4674.24169921875 101.03569793701172 101956.21875 110.03617858886719 26657.958984375 111.99617767333984 48264.98046875 122.96952819824219 12637.21484375 125.05953979492188 5660.3818359375 126.01199340820312 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INCHI=InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25) INCHIAUX=HNSDLXPSAYFUHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152736 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152736 SCANS=1725 54.05494689941406 4780.97607421875 71.01316833496094 15777.1416015625 79.95693969726562 86414.9921875 80.96475219726562 11879977.0 84.02162170410156 11533.0791015625 87.42990112304688 6328.02734375 96.99266815185547 11265.384765625 127.1121597290039 9461.048828125 132.96006774902344 11895.4150390625 160.95445251464844 11722.927734375 175.9364013671875 5894.15869140625 205.18406677246094 5995.56884765625 227.12924194335938 83128.828125 232.3232879638672 6139.18505859375 255.53482055664062 6913.6484375 290.56005859375 5844.3134765625 291.09185791015625 26131.521484375 322.6948547363281 5940.978515625 421.226806640625 3040137.5 END IONS BEGIN IONS 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64548.48828125 257.1043701171875 135476.9375 271.12127685546875 53205.203125 272.12811279296875 3152584.5 308.1449279785156 15176.8271484375 313.16754150390625 11690565.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152792 PEPMASS=505.211658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=FCE 28654 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1 INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31) INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152792 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152792 SCANS=1316 53.54225540161133 2096.339111328125 55.388126373291016 2113.1005859375 62.963462829589844 6082.5791015625 78.95851135253906 4657385.5 96.26749420166016 2327.166748046875 238.45016479492188 2460.865478515625 250.0852813720703 2839.00244140625 505.21124267578125 89979.8671875 END IONS BEGIN IONS TITLE=CCMSLIB00016152793 PEPMASS=401.027863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Roflumilast [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1 INCHI=InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) INCHIAUX=MNDBXUUTURYVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152793 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152793 SCANS=1988 54.08179473876953 20695.373046875 62.988311767578125 50355.2109375 70.77056121826172 25287.2734375 89.00323486328125 31347.646484375 90.01091003417969 52429.265625 93.22029876708984 31333.203125 94.75033569335938 25738.154296875 118.00611877441406 30642.15625 119.66568756103516 29578.470703125 125.77947235107422 26497.46875 138.01223754882812 84065.359375 158.01882934570312 57846.9921875 213.99415588378906 88182.7265625 216.00929260253906 152301.578125 230.99676513671875 162013.90625 232.00440979003906 78952.0 241.98968505859375 118574.2421875 244.00474548339844 88836.8125 258.991943359375 125141.46875 259.9995422363281 260078.640625 261.0077209472656 125683.640625 261.9960632324219 90024.5078125 289.9896240234375 80889.0078125 309.9969482421875 481300.5 345.97259521484375 235250.3125 401.0278015136719 8927644.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152794 PEPMASS=357.132257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=2-Phenylaminoadenosine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(Nc2ccccc2)n1 INCHI=InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21) INCHIAUX=SCNILGOVBBRMBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152794 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152794 SCANS=1044 51.68965148925781 1328.64013671875 53.193199157714844 1609.9786376953125 65.9979476928711 3223.798828125 66.0093765258789 6501.23046875 82.04072570800781 5024.89453125 93.70783996582031 2030.4932861328125 102.10774230957031 1779.7301025390625 105.02098846435547 2835.20068359375 106.02848815917969 14713.7587890625 107.03624725341797 159427.390625 117.04582977294922 86318.859375 131.02378845214844 16669.056640625 132.03158569335938 83423.875 148.05030822753906 3424.399658203125 150.03111267089844 7255.40185546875 154.73731994628906 2015.9725341796875 160.11427307128906 1702.249755859375 178.531494140625 1752.77783203125 183.06781005859375 50994.93359375 208.06314086914062 46945.42578125 225.08973693847656 1684989.375 269.9896240234375 1990.2823486328125 275.47833251953125 1893.7789306640625 290.1539001464844 2036.234375 357.1322326660156 123611.5 367.6789855957031 2095.07568359375 END IONS BEGIN IONS TITLE=CCMSLIB00016152796 PEPMASS=265.094603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Triptosine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O INCHI=InChI=1S/C11H14N4O4/c1-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18) 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SMILES=CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2 INCHI=InChI=1S/C17H20N6O/c1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16/h4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21) INCHIAUX=YAGUGWDMCPHBFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152797 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152797 SCANS=1275 53.196739196777344 1324.334716796875 54.17742156982422 1245.51953125 54.65708541870117 1278.4019775390625 55.745941162109375 1054.6044921875 62.00225067138672 1647.89306640625 65.99796295166016 471450.34375 80.85836029052734 1518.164306640625 89.84927368164062 1549.6563720703125 91.0299072265625 4215.041015625 92.47184753417969 1490.39453125 95.02510833740234 3308.395751953125 96.83598327636719 1490.8919677734375 97.97305297851562 1729.969970703125 107.0617446899414 2050.85546875 131.03616333007812 2378.119873046875 132.0443115234375 39950.87890625 133.0520782470703 19061.361328125 145.0522003173828 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SMILES=Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(N)CCS(C)(=O)=O)C3(C)C)CC1 INCHI=InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31) INCHIAUX=MWIASLNTAGRGGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152799 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152799 SCANS=2101 50.1096076965332 1502.4981689453125 61.27691650390625 2069.302734375 63.961666107177734 107817.78125 64.969482421875 73448.8046875 64.972900390625 3179.185302734375 66.97137451171875 1860.23388671875 78.98531341552734 185102.109375 80.71145629882812 1905.6444091796875 92.6430892944336 2904.82275390625 122.3633804321289 1833.553466796875 149.1009521484375 1889.9384765625 149.4313507080078 2264.07177734375 152.60092163085938 2541.53271484375 164.42152404785156 2330.459716796875 203.0502471923828 2998.80615234375 230.61404418945312 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152800 SCANS=2365 80.07035064697266 1624.6981201171875 81.27296447753906 1771.8375244140625 83.9382553100586 1532.1368408203125 102.03490447998047 102247.4453125 108.02161407470703 4736.23095703125 111.79780578613281 1620.3482666015625 112.21746826171875 1776.62841796875 118.03010559082031 28378.033203125 132.04562377929688 8180.13427734375 146.0249786376953 17302.072265625 153.06298828125 1940.818115234375 194.06231689453125 2900.666259765625 222.0565948486328 2215.488525390625 223.064208984375 38550.140625 238.08790588378906 38570.875 254.081787109375 1875.81494140625 482.24530029296875 84973.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016152802 PEPMASS=436.99719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=AVE5688 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1 INCHI=InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28) INCHIAUX=NWQGDIBCFLDHDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152802 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152802 SCANS=1402 53.89556884765625 1371.3560791015625 58.35373306274414 1490.6671142578125 60.254722595214844 1484.8983154296875 67.32400512695312 1408.8968505859375 68.99516296386719 2734.78515625 79.6097183227539 1714.544677734375 84.99020385742188 203920.59375 90.03461456298828 24288.080078125 95.77568817138672 1793.337890625 107.03770446777344 5681.01171875 110.04081726074219 4327.23486328125 111.47260284423828 1709.0308837890625 126.49456787109375 1726.56640625 151.02748107910156 11071.333984375 176.0328826904297 68951.90625 198.94097900390625 1908.9573974609375 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21) INCHIAUX=HFNKQEVNSGCOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152810 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152810 SCANS=1537 52.81484603881836 3349.990234375 56.951271057128906 3590.358642578125 58.312744140625 9949.626953125 65.01377868652344 85236.1953125 65.01704406738281 6081.81201171875 71.68693542480469 4185.9091796875 80.8085708618164 3689.796630859375 91.02967071533203 71162.8125 92.02530670166016 13945.0400390625 92.16719055175781 3884.995361328125 100.96735382080078 5608.23876953125 116.0252456665039 38975.50390625 118.89006042480469 4137.47119140625 122.99081420898438 7791.90283203125 129.0463409423828 5128.64404296875 129.14585876464844 4229.4033203125 155.04869079589844 42607.09765625 156.04420471191406 11401.7509765625 156.0565948486328 84312.90625 157.05186462402344 2101975.0 169.051513671875 6707.76904296875 175.06227111816406 7520.4033203125 182.0467529296875 7998.892578125 184.06283569335938 7376819.0 184.4187469482422 4036.2431640625 194.04737854003906 5426.53662109375 196.0623779296875 6502.47119140625 218.69505310058594 7018.74267578125 237.0561065673828 5423.72705078125 263.42633056640625 4465.373046875 264.1256103515625 19004.66015625 305.1522216796875 2287072.0 END IONS BEGIN IONS TITLE=CCMSLIB00016152812 PEPMASS=570.115207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Baloxavir marboxil [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=manidipine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152816 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152816 SCANS=2595 59.29191589355469 1716.4443359375 75.81309509277344 1845.1275634765625 82.00563049316406 2417.4130859375 82.60619354248047 2113.078125 87.39661407470703 1915.79296875 92.026611328125 7682.8310546875 95.01390075683594 6183.04150390625 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TITLE=CCMSLIB00016152817 PEPMASS=346.056005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=29984-33-6 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2ncn1 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) INCHIAUX=UDMBCSSLTHHNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152817 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152817 SCANS=180 51.97242736816406 1360.538818359375 60.6613655090332 1606.5384521484375 62.86525344848633 1344.860595703125 66.26445770263672 1475.9869384765625 78.66033935546875 1522.94091796875 78.9583969116211 558129.75 80.7662582397461 1566.661865234375 83.08464813232422 1468.8624267578125 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SMILES=CCCCCCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3 INCHIAUX=AIULWNKTYPZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152822 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152822 SCANS=2316 57.03367614746094 76566.1640625 60.90890121459961 1172.178955078125 62.10222625732422 1574.3380126953125 79.52948760986328 1321.5728759765625 100.82621002197266 1399.8765869140625 135.54981994628906 1718.157958984375 154.42750549316406 1508.6602783203125 155.14418029785156 31046.75 178.0636749267578 1559.0257568359375 193.08758544921875 11676.1162109375 349.23809814453125 5183.64599609375 349.43609619140625 1685.4464111328125 END IONS BEGIN IONS TITLE=CCMSLIB00016152823 PEPMASS=360.160958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Veliflapon [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCC1 INCHI=InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26) INCHIAUX=ZEYYDOLCHFETHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152823 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152823 SCANS=1940 50.204830169677734 1175.9775390625 67.00606536865234 1396.8984375 78.90508270263672 1447.3841552734375 97.8594741821289 1500.41162109375 106.9862289428711 2045.9779052734375 107.60079193115234 1588.806640625 117.57542419433594 1722.0003662109375 142.06610107421875 705530.3125 168.95401000976562 1705.171630859375 173.0969696044922 5307.40673828125 333.2631530761719 11485.84765625 338.3428955078125 1709.056396484375 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C20H14O6/c1-10(15-17(21)11-6-2-4-8-13(11)25-19(15)23)16-18(22)12-7-3-5-9-14(12)26-20(16)24/h2-10,21-22H,1H3 INCHIAUX=CPDOMNNHJSTWKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152828 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152828 SCANS=1338 58.601905822753906 1785.9764404296875 63.85783004760742 1765.2042236328125 79.47454071044922 1901.3924560546875 90.31249237060547 1983.857421875 113.2018814086914 2206.74755859375 117.03451538085938 622117.875 125.24781799316406 2027.21728515625 143.05018615722656 7948.16796875 161.02438354492188 2968740.25 187.04006958007812 46568.36328125 373.66400146484375 2197.99560546875 END IONS BEGIN IONS TITLE=CCMSLIB00016152830 PEPMASS=276.110295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152831 SCANS=1351 52.33338165283203 1391.6439208984375 54.60558319091797 1208.47509765625 59.01314163208008 2188.08935546875 66.2156982421875 1327.0740966796875 77.51911926269531 1337.396728515625 93.03443908691406 30106.841796875 117.03473663330078 19943.00390625 135.04537963867188 170014.53125 157.39381408691406 1495.835205078125 161.0246124267578 113329.265625 168.14772033691406 1554.55078125 173.61947631835938 1526.9407958984375 177.86080932617188 1646.5736083984375 187.0396270751953 5598.28759765625 222.7793731689453 1447.3865966796875 223.72137451171875 1693.8172607421875 323.09246826171875 2399.88134765625 END IONS BEGIN IONS TITLE=CCMSLIB00016152832 PEPMASS=482.130393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=JAK-IN-11 [M-H]- PI=Pieter 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PEPMASS=446.160847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=FK-788 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29) INCHIAUX=UZJAIYJXBYWENR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152854 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152854 SCANS=1345 58.47537612915039 3550.325439453125 67.7314682006836 4176.0830078125 73.34896087646484 4639.806640625 78.7340087890625 4287.75 92.05056762695312 15681.3330078125 93.3374252319336 8382.783203125 107.0505142211914 18798.240234375 112.33843994140625 4175.6123046875 119.05043029785156 8798.046875 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PEPMASS=491.199804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL23499810 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H32N4O11/c1-7(16(28)23-10(18(30)31)4-5-12(20)26)21-17(29)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)27/h7-8,10-11,13-15,19,24,27,32H,4-6H2,1-3H3,(H2,20,26)(H,21,29)(H,22,25)(H,23,28)(H,30,31) INCHIAUX=SNTUQIQTAZQYIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152856 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152856 SCANS=159 52.15145492553711 1685.1553955078125 55.018062591552734 3596.34130859375 58.029197692871094 4197.470703125 60.26153564453125 1860.385498046875 68.1429214477539 1623.6468505859375 71.01323699951172 2842.234130859375 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152859 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152859 SCANS=1914 56.30345916748047 1069.952392578125 58.02926254272461 23661.619140625 59.88201141357422 1112.708251953125 88.7304916381836 1318.77587890625 99.76809692382812 1218.015380859375 111.46746063232422 1589.3936767578125 112.96810913085938 1390.001220703125 122.93533325195312 1422.681884765625 130.4016571044922 1303.236572265625 141.7466278076172 1370.0989990234375 151.02574157714844 1314.703125 152.03536987304688 4600.3408203125 168.13946533203125 87347.203125 212.1300048828125 3004.062744140625 304.1556091308594 7058.40283203125 END IONS BEGIN IONS TITLE=CCMSLIB00016152860 PEPMASS=380.075539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Netoglitazone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1 INCHI=InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25) INCHIAUX=PKWDZWYVIHVNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152860 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152860 SCANS=2163 51.041847229003906 6696.14892578125 52.4061393737793 6127.359375 54.237117767333984 5649.67919921875 56.81740188598633 6272.89404296875 59.96664810180664 22774.02734375 60.796932220458984 6148.2734375 62.873905181884766 6024.064453125 67.87693786621094 7787.28515625 68.95825958251953 7626.0361328125 71.96682739257812 284540.75 88.76956176757812 7430.01611328125 91.78662872314453 6653.64990234375 114.9730453491211 1325216.375 156.0578155517578 60533.015625 167.0499725341797 179750.421875 168.05758666992188 30697.30859375 171.0448455810547 21450.8203125 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392.3321838378906 2026.6739501953125 393.9842529296875 2589.9921875 518.1270141601562 68104.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016152866 PEPMASS=273.077037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=phloretin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152866 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152866 SCANS=1494 52.59406280517578 1317.6800537109375 52.59528350830078 1119.5206298828125 52.596065521240234 3447.70703125 55.27370834350586 1222.88916015625 57.03392028808594 8742.255859375 57.04496765136719 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356.1557922363281 10530.4091796875 357.1121826171875 5279.6806640625 369.1133728027344 3959.596923828125 370.13128662109375 2923.3388671875 377.06134033203125 2982.48974609375 382.1199951171875 4413.92138671875 383.12860107421875 8802.3701171875 384.13555908203125 45176.484375 391.07513427734375 10879.1396484375 397.1436462402344 3895.685302734375 398.15130615234375 33460.7890625 399.1590576171875 56573.62890625 413.17572021484375 14369.5126953125 414.18243408203125 23233.05859375 419.1080627441406 10712.822265625 420.06195068359375 2766.2646484375 421.07183837890625 2954.829345703125 433.12298583984375 5558.74072265625 434.0815124511719 20522.125 434.1355895996094 3631.22265625 435.089111328125 45208.3046875 449.1537780761719 13184.7255859375 462.1136474609375 53051.0234375 476.1286315917969 17329.583984375 477.1365966796875 210771.171875 492.1601257324219 1332288.625 END IONS BEGIN IONS TITLE=CCMSLIB00016152871 PEPMASS=270.041188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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202.58291625976562 1664.321533203125 218.04542541503906 3993.580078125 226.0512237548828 67854.21875 244.9352264404297 1363.766357421875 270.0398254394531 2581.146728515625 END IONS BEGIN IONS TITLE=CCMSLIB00016152873 PEPMASS=398.208739 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=K-134 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O INCHI=InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27) INCHIAUX=ULGNGSQNNMKROG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152873 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152873 SCANS=1376 51.45054626464844 2006.714111328125 54.821678161621094 1714.0654296875 71.63993835449219 2163.2763671875 82.43924713134766 1865.38916015625 113.89180755615234 2334.5478515625 131.0375213623047 14629.763671875 132.04571533203125 7478.05810546875 132.53334045410156 2314.998291015625 139.48463439941406 2309.19677734375 154.12380981445312 17491.185546875 159.03260803222656 769670.9375 160.04039001464844 1288124.25 162.08834838867188 2369.81884765625 243.07762145996094 342894.3125 285.0746765136719 2403.4775390625 379.15130615234375 2281.995849609375 398.2087707519531 147733.234375 410.51263427734375 2575.561279296875 END IONS BEGIN IONS TITLE=CCMSLIB00016152874 PEPMASS=405.149307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=alacepril [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27) INCHIAUX=FHHHOYXPRDYHEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152874 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152874 SCANS=1003 50.907798767089844 1246.0562744140625 59.013065338134766 3896.834716796875 59.09709167480469 1582.7762451171875 74.99040985107422 58724.4296875 77.60517883300781 1413.2548828125 79.77420806884766 1390.0557861328125 91.05512237548828 2296.81494140625 101.5185317993164 1373.8480224609375 104.00630950927734 1524.6468505859375 110.06060791015625 2544.882568359375 113.07217407226562 3692.947265625 113.5484619140625 1750.92333984375 116.05066680908203 3783.09423828125 118.03321838378906 5131.685546875 138.09202575683594 2789.33203125 147.04501342773438 6765.63916015625 152.07077026367188 3035.388916015625 163.08718872070312 2027.031494140625 164.07159423828125 7792.08837890625 181.09898376464844 2179.065185546875 199.12466430664062 3356.449951171875 217.13461303710938 3631.827880859375 261.1238708496094 3379.435302734375 267.1500244140625 3926.015869140625 285.16070556640625 7288.95849609375 325.3180236816406 1865.156494140625 329.1509094238281 68596.0859375 329.1895446777344 3473.016845703125 345.12786865234375 3252.197265625 363.1384582519531 52494.8828125 405.14825439453125 2470.470458984375 END IONS BEGIN IONS TITLE=CCMSLIB00016152875 PEPMASS=325.024785 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL15189164 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(O)O)O2)cc1F INCHI=InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18) INCHIAUX=HFEKDTCAMMOLQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152875 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152875 SCANS=154 59.754756927490234 1369.7471923828125 66.3079833984375 1376.8056640625 71.09005737304688 1250.750244140625 78.9584732055664 169271.59375 96.96926879882812 34358.80859375 96.97509002685547 2647.6220703125 108.38945770263672 1375.5260009765625 129.0105438232422 319790.90625 176.99594116210938 32750.962890625 177.01116943359375 2686.947509765625 185.485595703125 1752.7359619140625 195.00645446777344 197734.25 325.0248107910156 45393.89453125 END IONS BEGIN IONS TITLE=CCMSLIB00016152877 PEPMASS=203.068916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=6-methyl-N-(2H-tetrazol-5-yl)pyridine-2-carboxamide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1nc(C(=O)Nc2n[nH]nn2)ccc1 INCHI=InChI=1S/C8H8N6O/c1-5-3-2-4-6(9-5)7(15)10-8-11-13-14-12-8/h2-4H,1H3,(H2,10,11,12,13,14,15) INCHIAUX=UQHAIRDRZJDIBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152877 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152877 SCANS=615 53.746612548828125 1042.0885009765625 53.98427200317383 1198.519775390625 58.32406234741211 1130.5206298828125 60.98654556274414 1093.784912109375 63.24737548828125 1314.61279296875 64.8095703125 1180.8455810546875 67.92047882080078 1168.7386474609375 71.58946990966797 1021.021728515625 79.95638275146484 1148.5579833984375 92.0501937866211 4564.8427734375 95.92854309082031 1120.6114501953125 96.58325958251953 1113.0582275390625 100.96763610839844 5883.734375 102.96416473388672 2647.755859375 117.04547882080078 5787.013671875 118.92384338378906 1427.2716064453125 132.03269958496094 1306.0849609375 146.0484161376953 3978.382568359375 147.0563201904297 5241.01318359375 160.05165100097656 388026.1875 160.9350128173828 1889.7381591796875 178.9566650390625 2388.29443359375 202.8909454345703 18359.0078125 203.06903076171875 78175.3046875 END IONS BEGIN IONS TITLE=CCMSLIB00016152878 PEPMASS=743.13208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Efipladib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3cc(Cl)c(Cl)cc3)n(C(c3ccccc3)c3ccccc3)c3c2cc(Cl)cc3)cc1 INCHI=InChI=1S/C40H35Cl3N2O4S/c41-32-19-21-37-34(25-32)33(13-7-8-27-14-17-31(18-15-27)40(46)47)38(22-23-44-50(48,49)26-28-16-20-35(42)36(43)24-28)45(37)39(29-9-3-1-4-10-29)30-11-5-2-6-12-30/h1-6,9-12,14-21,24-25,39,44H,7-8,13,22-23,26H2,(H,46,47) INCHIAUX=HIZOPJQOPKRKFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152878 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152878 SCANS=2636 51.02629089355469 2209.593994140625 51.029598236083984 2163.137939453125 53.7255973815918 2335.01416015625 55.034393310546875 2286.21044921875 58.53078079223633 2197.835205078125 63.961692810058594 3135.742431640625 64.96975708007812 3726.989013671875 77.96511840820312 3447.164306640625 78.97276306152344 18270.5390625 93.96041870117188 4837.44189453125 95.4394760131836 2445.412109375 119.93053436279297 2245.290283203125 121.02957916259766 3118.725830078125 147.04507446289062 11180.07421875 156.3568572998047 2458.829833984375 167.08656311035156 3343.13623046875 177.03504943847656 10840.4912109375 185.790283203125 2381.779296875 190.0433349609375 6909.77685546875 209.0082550048828 2845.120849609375 209.02479553222656 15962.45703125 219.0687713623047 4129.4375 237.95034790039062 99877.3671875 273.65972900390625 2986.398193359375 282.10540771484375 6779.36865234375 317.09564208984375 2550.176025390625 325.08807373046875 3016.592041015625 368.97747802734375 2516.73779296875 441.0025329589844 3081.91552734375 444.4376220703125 2877.718994140625 448.1816711425781 13944.921875 468.0608215332031 2773.281005859375 492.1720275878906 18925.3515625 505.20635986328125 5172.5771484375 521.2015991210938 17945.21875 663.1716918945312 3734.124267578125 743.1329345703125 29672.23828125 END IONS BEGIN IONS TITLE=CCMSLIB00016152879 PEPMASS=490.225118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=AVP-13358 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(Nc1ccccn1)c1cc2c(cc1)nc(-c1ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc1)[nH]2 INCHI=InChI=1S/C30H29N5O2/c36-28(35-26-3-1-2-10-31-26)22-6-9-24-25(14-22)34-27(33-24)21-4-7-23(8-5-21)32-29(37)30-15-18-11-19(16-30)13-20(12-18)17-30/h1-10,14,18-20H,11-13,15-17H2,(H,32,37)(H,33,34)(H,31,35,36) INCHIAUX=LUPHOOKVGNVAFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152879 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152879 SCANS=2038 53.67671585083008 1496.3326416015625 56.72490310668945 1463.3726806640625 63.649513244628906 1606.088134765625 66.03438568115234 2730.556884765625 74.77256774902344 2181.038330078125 87.43363952636719 1958.0238037109375 93.04033660888672 3114.713134765625 93.04574584960938 36224.25 93.05117797851562 3417.0703125 93.93077087402344 1759.0478515625 149.87039184570312 2212.925048828125 207.0803680419922 92850.21875 207.10012817382812 4694.2255859375 209.07260131835938 3160.56201171875 221.37010192871094 2150.920166015625 224.85943603515625 1979.30859375 231.884033203125 2172.6845703125 232.0751495361328 2839.059326171875 234.0679473876953 2966.70556640625 245.08731079101562 1866.141845703125 246.21180725097656 2055.251708984375 275.57647705078125 2216.8583984375 327.1146545410156 10400.451171875 369.18426513671875 4347.8759765625 370.19256591796875 159599.78125 395.1895751953125 5479.314453125 401.1734619140625 11185.8564453125 463.2183837890625 2488.49560546875 490.22503662109375 592471.125 494.6067199707031 2020.701904296875 END IONS BEGIN IONS TITLE=CCMSLIB00016152881 PEPMASS=379.13039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Varespladib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1 INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25) INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152881 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152881 SCANS=1110 57.777687072753906 1436.1666259765625 74.5709228515625 1569.3203125 75.00826263427734 6908.78759765625 77.07115936279297 1969.051513671875 83.36109924316406 1471.2001953125 98.29934692382812 1805.944580078125 114.13619995117188 1479.1630859375 126.65120697021484 1865.908935546875 144.0454864501953 16322.6337890625 158.0613555908203 1733.367431640625 158.0857391357422 1785.6605224609375 159.0690155029297 100961.8515625 173.084228515625 2615.888427734375 186.0562744140625 7129.99560546875 187.06393432617188 73600.609375 191.05825805664062 3393.94775390625 201.08013916015625 8620.537109375 230.06898498535156 4520.40234375 250.1236572265625 12129.408203125 278.1188659667969 78969.46875 290.1188659667969 2199.460693359375 321.1248474121094 583943.75 379.1300354003906 23783.6484375 END IONS BEGIN IONS TITLE=CCMSLIB00016152882 PEPMASS=305.99038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=125518-46-9 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1NC(=O)C(S(=O)(=O)c2cc3ccccc3cc2)S1 INCHI=InChI=1S/C13H9NO4S2/c15-11-12(19-13(16)14-11)20(17,18)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12H,(H,14,15,16) INCHIAUX=ITLAZBMGSXRIEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152882 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152882 SCANS=1148 52.61064910888672 1835.7161865234375 61.58425521850586 2042.53271484375 63.961734771728516 44014.53125 94.42658996582031 2030.922607421875 122.03365325927734 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INCHI=InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24) INCHIAUX=UJCACMLMPLLRGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152925 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152925 SCANS=1350 55.63994216918945 1638.6734619140625 55.807960510253906 1632.027587890625 63.58755111694336 1634.5928955078125 68.44855499267578 1517.23095703125 75.1292495727539 2062.8583984375 78.01649475097656 2029.14990234375 79.95709228515625 128856.2421875 80.9649429321289 18798.634765625 223.07611083984375 2927.256103515625 235.07554626464844 2534.956298828125 237.0924072265625 19277.828125 238.09901428222656 5919.95751953125 249.0926055908203 15584.732421875 250.06358337402344 3682.667236328125 250.09991455078125 7099.58984375 251.07212829589844 7003.00634765625 253.1237030029297 79648.296875 263.07122802734375 5447.755859375 265.08734130859375 25398.130859375 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Axitinib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CNC(=O)c1ccccc1Sc1cc2c(cc1)c(C=Cc1ccccn1)n[nH]2 INCHI=InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26) INCHIAUX=RITAVMQDGBJQJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152927 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152927 SCANS=1628 51.670570373535156 2281.776611328125 76.52384185791016 2888.552734375 87.39984130859375 2695.596435546875 103.59481811523438 2297.148681640625 109.01161193847656 46485.15625 130.5771942138672 2404.325439453125 146.0194549560547 7386.54736328125 166.03334045410156 9175.783203125 174.23866271972656 4316.6318359375 192.08230590820312 13332.283203125 205.07708740234375 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Dapivirine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152928 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152928 SCANS=2171 50.0765495300293 4630.90283203125 51.676429748535156 9964.8173828125 51.67853546142578 2847.7333984375 59.269493103027344 2270.21484375 64.09981536865234 2193.536865234375 65.01383209228516 3606.0908203125 67.02937316894531 20448.80859375 67.03193664550781 1821.2308349609375 70.90045928955078 2115.248779296875 78.86005401611328 4200.7255859375 82.85397338867188 2292.64306640625 91.02982330322266 11690.271484375 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DATACOLLECTOR=Nina Zhao SMILES=O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2 INCHI=InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31) INCHIAUX=ODXQFEWQSHNQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152929 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152929 SCANS=1561 84.99029541015625 181216.640625 97.84141540527344 1633.4130859375 101.57112884521484 1819.948974609375 159.23959350585938 1783.07275390625 214.7811279296875 1661.5576171875 233.56822204589844 1722.7196044921875 234.0229949951172 2547.2275390625 246.1830596923828 1950.093505859375 288.0638732910156 1834.6834716796875 290.104736328125 4560.91455078125 296.1087951660156 4201.6240234375 297.115478515625 4611.16162109375 306.0732727050781 2089.473388671875 366.1109924316406 190677.5 410.1026306152344 5289.22705078125 438.09600830078125 13037.91015625 END IONS BEGIN IONS TITLE=CCMSLIB00016152931 PEPMASS=329.189173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="(1-Hydroxy-(E,E)-5,9,13-trimethyl-4,8,12-tetradecatrienyl]phosphonic acid" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)=CCCC(C)=CCCC(C)=CCCC(O)P(=O)(O)O INCHI=InChI=1S/C17H31O4P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)22(19,20)21/h8,10,12,17-18H,5-7,9,11,13H2,1-4H3,(H2,19,20,21) INCHIAUX=DGYHDUBEKYZCRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152931 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152931 SCANS=1450 52.81938552856445 1179.7274169921875 62.96350860595703 286010.8125 71.9817123413086 1290.70458984375 80.21868133544922 1487.5220947265625 80.97431182861328 159755.234375 81.41471099853516 1292.7686767578125 86.04806518554688 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INCHI=InChI=1S/C33H50O4S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)38-33(13,14)39-21-17-24(31(7,8)9)28(37-19-26(34)35)25(18-21)32(10,11)12/h15-18,36H,19H2,1-14H3,(H,34,35) INCHIAUX=FGBGXESDYFKUFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152932 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152932 SCANS=2507 70.6354751586914 2242.582275390625 77.10728454589844 1901.0615234375 77.6578140258789 2322.494140625 91.88799285888672 2122.89990234375 92.846435546875 2250.89208984375 125.4717788696289 2409.0078125 174.18963623046875 2399.0634765625 180.06166076660156 8875.9150390625 189.63845825195312 2066.95361328125 205.15968322753906 8305.595703125 221.10072326660156 79695.9765625 236.1240997314453 577357.6875 237.1320037841797 60497.375 277.1630859375 407193.125 295.1365051269531 18140.904296875 439.522705078125 2624.84619140625 515.3021240234375 163995.015625 573.3064575195312 10503.486328125 END IONS BEGIN IONS TITLE=CCMSLIB00016152934 PEPMASS=239.119166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Picobenzide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(C)cc(C(=O)NCc2ccncc2)c1 INCHI=InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9H,10H2,1-2H3,(H,17,18) INCHIAUX=JROSDBYIFZWPBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152934 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152934 SCANS=1489 50.00275802612305 3573.08544921875 53.519989013671875 2996.484375 57.99259567260742 13599.474609375 61.2935791015625 2787.290771484375 63.41908645629883 2665.2998046875 64.01839447021484 3447.849365234375 66.03414916992188 3460.643310546875 68.01356506347656 4692.15478515625 78.0341796875 4582.6298828125 78.95834350585938 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TITLE=CCMSLIB00016152935 PEPMASS=487.2135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Vardenafil hydrochloride [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12 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=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152935 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152935 SCANS=1759 52.998897552490234 1410.3179931640625 62.26710891723633 1554.5362548828125 69.85872650146484 1519.7735595703125 79.11957550048828 1729.0140380859375 82.89815521240234 1764.6614990234375 132.032470703125 5003.78662109375 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INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28) INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152991 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152991 SCANS=1643 57.43905258178711 1635.716552734375 57.992916107177734 4646.962890625 59.013362884521484 6733.7529296875 87.04502868652344 3640.197509765625 92.05050659179688 15462.5146484375 96.0455551147461 3315.603271484375 104.129638671875 1970.769775390625 116.03824615478516 3042.465087890625 118.02994537353516 2590.020263671875 119.06156158447266 46578.33984375 131.03797912597656 6682.03955078125 133.47854614257812 1829.5233154296875 142.4906005859375 1728.511474609375 143.0256805419922 3148.3330078125 145.04083251953125 132845.5625 147.05650329589844 157710.421875 159.05636596679688 2367.39794921875 164.19900512695312 1895.3505859375 165.0669403076172 11921.3701171875 173.03562927246094 286621.375 174.03140258789062 997.425537109375 174.0433349609375 63590.28515625 189.0670166015625 279226.875 191.04617309570312 4743.70556640625 213.44789123535156 2021.1263427734375 215.04747009277344 2186.752685546875 217.02549743652344 6649.740234375 233.05711364746094 2671.39697265625 235.10902404785156 47784.84375 261.0881042480469 21901.30859375 279.09991455078125 5971.37939453125 304.64703369140625 2195.2529296875 END IONS BEGIN IONS TITLE=CCMSLIB00016152993 PEPMASS=347.176524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ACRIVASTINE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26) INCHIAUX=PWACSDKDOHSSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152993 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152993 SCANS=1292 51.2071418762207 1139.0245361328125 58.140926361083984 1276.1893310546875 85.06423950195312 1371.0068359375 89.6435546875 1258.43017578125 93.48426818847656 1573.50244140625 94.04490661621094 1293.0845947265625 104.12548065185547 1306.62353515625 117.9074478149414 1565.2474365234375 136.3437042236328 1470.0086669921875 152.8050994873047 1602.951171875 207.29580688476562 1501.5552978515625 217.0522003173828 1663.31689453125 232.11328125 33943.265625 236.10862731933594 2706.203369140625 303.1867980957031 121014.6796875 347.1768493652344 78177.3515625 END IONS BEGIN IONS TITLE=CCMSLIB00016152995 PEPMASS=412.060952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Alofanib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1 INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24) INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152995 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016152995 SCANS=1198 50.0471305847168 1447.8243408203125 56.12968444824219 1737.2127685546875 57.40751647949219 1497.67333984375 63.96175765991211 46309.42578125 64.24613189697266 1574.02392578125 71.54569244384766 1735.6722412109375 93.03421020507812 10419.9521484375 108.02179718017578 1915.4942626953125 121.02953338623047 12866.2392578125 141.0015106201172 278184.15625 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INCHI=InChI=1S/C30H33F2N5O4S/c1-20(38)35-28-25(21-7-3-2-4-8-21)10-6-12-27(28)42(40,41)36-26(11-5-9-24-14-13-23(33)19-34-24)30(39)37-17-15-22(16-18-37)29(31)32/h2-4,6-8,10,12-14,19,26,36H,5,9,11,15-18,33H2,1H3,(H,35,38) INCHIAUX=CZDGBCPZABMRBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153028 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153028 SCANS=1777 51.42845153808594 1454.80322265625 56.87841796875 1576.329345703125 58.139198303222656 1565.501708984375 66.94625091552734 1822.3111572265625 67.47064971923828 2085.273193359375 70.76253509521484 1883.274658203125 71.6286392211914 1722.16943359375 129.4750518798828 1922.020751953125 143.78729248046875 2395.4794921875 166.06642150878906 9607.2880859375 168.08187866210938 35718.25390625 192.08233642578125 5199.912109375 210.09266662597656 176560.34375 232.04393005371094 5054.62548828125 274.0547180175781 30538.673828125 304.2522277832031 2202.729736328125 379.7183837890625 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153034 SCANS=2131 51.58123779296875 1849.892822265625 61.99300003051758 1658.9007568359375 64.35186767578125 1884.34228515625 64.91291046142578 1737.32666015625 68.0156478881836 2032.8973388671875 78.9507827758789 2034.618408203125 93.03463745117188 4035.671875 105.05874633789062 3135.049560546875 106.06652069091797 4817.31005859375 116.05099487304688 5631.560546875 126.1241683959961 2114.255615234375 140.7960205078125 2044.728515625 144.96194458007812 123914.328125 149.04815673828125 10641.6298828125 150.0448760986328 4079.509033203125 150.0561981201172 45872.83984375 156.99691772460938 3434.72412109375 158.06112670898438 18671.33203125 159.91893005371094 2033.1785888671875 164.07199096679688 91013.34375 172.07716369628906 3113.612060546875 176.0711669921875 10016.853515625 181.0389862060547 2311.39990234375 181.99205017089844 198279.890625 188.9519500732422 26576.427734375 207.0695037841797 3632.817626953125 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TITLE=CCMSLIB00016153036 PEPMASS=284.0805 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_G2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Fludarabine Base [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(F)n1 INCHI=InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) INCHIAUX=HBUBKKRHXORPQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153036 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153036 SCANS=609 50.570289611816406 1244.0745849609375 54.186767578125 1251.1048583984375 66.00916290283203 9649.189453125 79.4515151977539 1389.5230712890625 105.02066802978516 2588.467041015625 119.81578826904297 1584.1182861328125 126.20531463623047 1401.0150146484375 132.03173828125 55245.70703125 152.03793334960938 740195.25 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NAME=DAZOXIBEN [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)c1ccc(OCCn2ccnc2)cc1 INCHI=InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) INCHIAUX=XQGZSYKGWHUSDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153039 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153039 SCANS=395 53.01428985595703 951.6461181640625 54.27364730834961 1072.2259521484375 55.870601654052734 1021.0938110351562 56.79704666137695 991.875244140625 67.02940368652344 26843.103515625 70.25968933105469 1086.6324462890625 74.23455810546875 1154.193603515625 78.04931640625 1173.8173828125 90.95018768310547 1190.677978515625 92.02650451660156 5058.18017578125 93.03416442871094 108442.53125 95.01351928710938 3835.013916015625 102.01921844482422 1233.1202392578125 108.02153015136719 5844.2705078125 122.97007751464844 1572.568359375 136.0167999267578 1922.3419189453125 154.80377197265625 1282.7720947265625 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Zhao SMILES=CC(=O)N=c1sc(S(N)(=O)=O)nn1C INCHI=InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12) INCHIAUX=FLOSMHQXBMRNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153043 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153043 SCANS=902 55.01778793334961 9415.8671875 57.9749870300293 8759188.0 63.96173095703125 43191.51171875 73.0124740600586 11198.279296875 77.96500396728516 7343338.0 83.02481842041016 21828.169921875 91.46050262451172 11993.556640625 101.29023742675781 11552.2978515625 110.40615844726562 23191.72265625 115.31681060791016 10762.3349609375 129.02391052246094 75578.6328125 136.94857788085938 28002.240234375 146.38111877441406 11638.220703125 215.52334594726562 13150.587890625 234.9966278076172 1958266.0 END IONS BEGIN IONS TITLE=CCMSLIB00016153045 PEPMASS=293.071579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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SPECTRUMID=CCMSLIB00016153065 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153065 SCANS=1478 52.37485885620117 4429.04931640625 53.38337326049805 1595.7998046875 56.57470703125 2062.01708984375 60.39691925048828 1789.901123046875 88.22525787353516 1698.1864013671875 103.02999114990234 21876.44921875 106.9866714477539 3003.84130859375 123.3682861328125 1753.1298828125 140.69337463378906 1969.5672607421875 144.0567626953125 8901.3134765625 155.06173706054688 4683.73779296875 157.12074279785156 2597.056396484375 171.0676727294922 334924.25 195.09263610839844 6446.89111328125 197.10845947265625 1329862.25 202.49636840820312 2088.904541015625 223.08773803710938 455869.84375 241.09750366210938 4675.35595703125 342.87908935546875 2019.7493896484375 395.1628112792969 30500.3046875 END IONS BEGIN IONS TITLE=CCMSLIB00016153066 PEPMASS=293.095215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL9063843 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C(=O)O)c1cc(Cl)c(CC2CCCCC2=O)cc1 INCHI=InChI=1S/C16H19ClO3/c1-10(16(19)20)11-6-7-12(14(17)9-11)8-13-4-2-3-5-15(13)18/h6-7,9-10,13H,2-5,8H2,1H3,(H,19,20) INCHIAUX=SSYLOSLCQAKDQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153066 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153066 SCANS=1484 58.0389289855957 1289.902099609375 61.714656829833984 1137.1629638671875 67.43287658691406 1504.019287109375 69.0338134765625 1280.988525390625 79.95681762695312 3724.31787109375 83.04981231689453 1967.040771484375 84.90806579589844 1345.013916015625 95.04997253417969 28106.0234375 97.06560516357422 214369.03125 113.77991485595703 1407.2308349609375 139.65260314941406 1585.9705810546875 151.03196716308594 53989.6171875 264.2961120605469 1456.9329833984375 293.17889404296875 5237.4189453125 END IONS BEGIN IONS TITLE=CCMSLIB00016153068 PEPMASS=471.159013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=dexamethasone phosphate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30) INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153068 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153068 SCANS=1113 50.700355529785156 1524.9736328125 51.447105407714844 2033.2467041015625 65.53621673583984 2303.16259765625 70.80027770996094 2295.91650390625 78.95860290527344 1155101.0 86.19139099121094 1932.535400390625 90.27949523925781 1795.7999267578125 96.96943664550781 450317.875 138.9801788330078 29560.416015625 143.53619384765625 2065.4521484375 184.91433715820312 2052.49072265625 193.60166931152344 2270.892822265625 226.32647705078125 2406.616943359375 226.3440399169922 3018.473388671875 242.29550170898438 2122.151611328125 372.1698913574219 2558.582763671875 441.1490783691406 11627.2861328125 453.1482238769531 7459.8525390625 471.1590881347656 394749.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016153069 PEPMASS=420.207886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Sufotidine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23) INCHIAUX=JEYKZWRXDALMNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153069 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153069 SCANS=1191 63.96189880371094 6355.181640625 77.798583984375 1533.211181640625 78.98548889160156 15625.134765625 89.38145446777344 1486.5694580078125 91.41431427001953 1685.2623291015625 106.04228973388672 3709.554931640625 107.05011749267578 1624.0909423828125 109.83540344238281 1816.3778076171875 121.02941131591797 8077.2890625 121.52976989746094 1677.4442138671875 166.1549835205078 2028.9119873046875 187.28280639648438 1580.378173828125 190.12379455566406 96350.8125 216.61212158203125 1872.897216796875 229.07676696777344 6863.46728515625 339.3235778808594 1833.3399658203125 420.2046203613281 8632.681640625 END IONS BEGIN IONS TITLE=CCMSLIB00016153071 PEPMASS=414.035553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=bvt-3498 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl INCHI=InChI=1S/C16H18ClN3O4S2/c1-11-13(17)3-2-4-14(11)26(22,23)19-16-18-12(10-25-16)5-6-20-7-8-24-9-15(20)21/h2-4,10H,5-9H2,1H3,(H,18,19) INCHIAUX=WZFZJEPHYDDFCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153071 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153071 SCANS=1500 63.96189498901367 3270.259033203125 67.31060791015625 11284.0341796875 82.06927490234375 2965.288818359375 100.04027557373047 41191.8515625 104.01373291015625 3316.869873046875 104.27090454101562 3345.03076171875 107.73753356933594 5506.37255859375 111.00273895263672 11962.2314453125 123.0024642944336 53147.3515625 124.0101547241211 73088.5625 125.01647186279297 269215.53125 141.0116424560547 9575.548828125 180.3938751220703 3514.93603515625 180.47694396972656 3672.8447265625 188.9784698486328 1150934.75 196.39373779296875 3600.72900390625 222.01553344726562 14075.08984375 224.0501251220703 30093.814453125 225.05758666992188 48451.4140625 225.07887268066406 3691.480712890625 249.02687072753906 13304.4794921875 289.0744323730469 4770.72900390625 346.531982421875 3569.75439453125 350.0754699707031 9969.873046875 386.640380859375 4090.232421875 414.0356140136719 1391963.5 END IONS BEGIN IONS TITLE=CCMSLIB00016153072 PEPMASS=511.34289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=AKBA [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36) INCHIAUX=HMMGKOVEOFBCAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153072 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153072 SCANS=2813 53.75706481933594 1461.9935302734375 54.906211853027344 1454.4835205078125 55.97100067138672 1860.37841796875 59.01296615600586 323148.75 70.12269592285156 1740.4912109375 73.4039077758789 1617.349609375 73.78047180175781 1596.822509765625 91.3050308227539 1750.9324951171875 104.19209289550781 1739.8526611328125 246.21885681152344 1855.2601318359375 263.2886047363281 1857.4600830078125 454.0805969238281 1852.1307373046875 END IONS BEGIN IONS TITLE=CCMSLIB00016153073 PEPMASS=346.056102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Zidovudine monophosphate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)O)O2)c(=O)[nH]c1=O INCHI=InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20) INCHIAUX=OIFWQOKDSPDILA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153073 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153073 SCANS=202 64.36002349853516 1269.03955078125 78.9585952758789 62012.07421875 96.96944427490234 42127.6171875 96.97579193115234 2110.78076171875 125.03567504882812 16623.189453125 140.7085418701172 1537.017333984375 176.9961700439453 8147.74951171875 250.6187286376953 1707.9857177734375 268.6321716308594 1733.7113037109375 290.6836242675781 1603.3045654296875 303.04010009765625 3467.390869140625 346.05401611328125 8806.3837890625 END IONS BEGIN IONS TITLE=CCMSLIB00016153075 PEPMASS=325.123045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=HYDROXYHEXAMIDE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 INCHI=InChI=1S/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19) INCHIAUX=VQDAEOYLIBGCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153075 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153075 SCANS=1326 50.67739486694336 1401.328369140625 53.32048797607422 1464.8502197265625 55.19626998901367 1392.1953125 55.404972076416016 1718.7415771484375 58.261924743652344 1839.8531494140625 61.61332702636719 1633.1279296875 61.96977615356445 9169.7109375 61.9725456237793 1409.967041015625 63.96183776855469 3138.181884765625 69.35211944580078 2963.176513671875 72.81632232666016 1662.7620849609375 74.82569122314453 1522.988525390625 75.83375549316406 1597.624267578125 77.96503448486328 5980.0703125 78.97251892089844 17128.703125 79.98052215576172 41835.359375 84.96160125732422 1537.357421875 90.15899658203125 2038.1759033203125 90.98721313476562 1832.381103515625 94.3010482788086 1944.9730224609375 109.19290161132812 1553.837158203125 118.06620025634766 642290.875 119.05012512207031 13350.810546875 127.3544921875 2066.97900390625 136.0763702392578 1682.59619140625 156.0125732421875 7850.31640625 182.02810668945312 8835.9970703125 184.00726318359375 3385.072998046875 200.03871154785156 1573666.125 243.39971923828125 2246.447265625 325.1229248046875 471080.625 325.89599609375 1736.2513427734375 END IONS BEGIN IONS TITLE=CCMSLIB00016153076 PEPMASS=303.103616 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=DS-4574 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1c2n[nH]nc2nc2sc(CCC3CCCCC3)nn12 INCHI=InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16,18) INCHIAUX=ASIFEXZWAKYMRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153076 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153076 SCANS=1341 55.889854431152344 1119.759765625 57.9749755859375 58805.61328125 62.884883880615234 1526.963623046875 65.99774932861328 2911.739990234375 66.0091323852539 54057.1875 104.40322875976562 1440.1025390625 105.18930053710938 1357.5477294921875 107.10779571533203 1309.453125 116.19666290283203 1408.9080810546875 133.64523315429688 1445.9541015625 148.47779846191406 1404.9744873046875 149.98834228515625 1846.794921875 235.10240173339844 48943.87890625 303.103515625 413303.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016153078 PEPMASS=523.314171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=RGD-039 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCN(CC(=O)NC(CC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1 INCHI=InChI=1S/C26H44N4O7/c1-2-30(23(32)10-6-9-18-11-13-27-14-12-18)17-22(31)28-20(16-24(33)34)25(35)29-21(26(36)37)15-19-7-4-3-5-8-19/h18-21,27H,2-17H2,1H3,(H,28,31)(H,29,35)(H,33,34)(H,36,37) INCHIAUX=RCNHPBQFWAPIOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153078 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153078 SCANS=857 57.82682418823242 1549.611083984375 58.65054702758789 1811.6710205078125 79.27993774414062 1602.9013671875 87.43694305419922 2283.070068359375 96.00883483886719 11522.775390625 101.07190704345703 43441.1796875 109.01689147949219 74827.0390625 110.02483367919922 4989.3349609375 113.01624298095703 2092.1865234375 131.94627380371094 1913.9146728515625 170.1188507080078 5584.28515625 176.2819366455078 2195.8603515625 197.16493225097656 2350.16796875 198.556640625 1997.7208251953125 200.41116333007812 1768.0184326171875 206.11842346191406 28584.287109375 244.81356811523438 1916.38232421875 249.4459686279297 1819.294189453125 250.10861206054688 109464.5859375 254.1875 43966.0859375 287.0691833496094 2333.58837890625 293.108642578125 1893.6768798828125 348.5494079589844 1906.6207275390625 351.20660400390625 3052.919189453125 505.3045349121094 23245.0859375 505.73028564453125 2284.64453125 END IONS BEGIN IONS TITLE=CCMSLIB00016153079 PEPMASS=427.138628 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SB 243213 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2 INCHI=InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30) INCHIAUX=ZETBBVYSBABLHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153079 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153079 SCANS=2066 55.45461654663086 1750.8426513671875 72.07901763916016 2015.8809814453125 105.58940124511719 2640.681640625 133.04664611816406 5240.5390625 134.11221313476562 3264.9384765625 135.39991760253906 2614.22265625 140.0506591796875 126054.34375 158.04115295410156 79145.2734375 160.056884765625 138359.25 173.05841064453125 31085.619140625 178.04701232910156 39785.9140625 180.05076599121094 1875.138671875 180.06314086914062 114051.421875 198.05384826660156 677906.375 200.0693359375 5043531.5 220.9376983642578 3262.9501953125 244.0592041015625 316679.1875 245.06201171875 5414.83349609375 250.1937255859375 2964.353759765625 427.13873291015625 96987.3515625 END IONS BEGIN IONS TITLE=CCMSLIB00016153081 PEPMASS=465.179361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Totrombopag [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1=NN(c2cc(C)c(C)cc2)C(=O)C1N=Nc1cccc(-c2cc(-c3n[nH]nn3)ccc2)c1O INCHI=InChI=1S/C25H22N8O2/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)30-33)27-26-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)24-28-31-32-29-24/h4-13,22,34H,1-3H3,(H,28,29,31,32) INCHIAUX=KWJKFQSAMABKBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153081 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153081 SCANS=1733 54.2178955078125 1380.6591796875 56.49300003051758 1399.24072265625 96.86590576171875 1652.994873046875 120.08189392089844 3130.675048828125 127.18637084960938 1713.6910400390625 144.18736267089844 1810.7598876953125 169.0662384033203 22840.173828125 179.05044555664062 41455.5703125 201.1035614013672 132404.78125 207.0563507080078 6467.2392578125 261.7205505371094 1748.18603515625 263.068115234375 14427.7177734375 409.17144775390625 1792.8681640625 437.1728210449219 3768.954345703125 END IONS BEGIN IONS TITLE=CCMSLIB00016153082 PEPMASS=493.205499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=balapiravir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C 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INCHIAUX=GOHUJGMYCZDYDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153124 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153124 SCANS=1531 53.98633575439453 1882.9307861328125 56.03038787841797 1943.6148681640625 61.9697265625 8017.431640625 62.37285614013672 1784.045654296875 63.21873474121094 1852.449462890625 63.9616813659668 19874.400390625 65.99791717529297 2732.234130859375 68.99496459960938 42913.59765625 73.3472671508789 1744.0909423828125 74.42601013183594 3701.108154296875 76.38240814208984 1978.4202880859375 78.03417205810547 53108.91015625 78.0385971069336 2830.6611328125 80.62216186523438 2013.5496826171875 82.96026611328125 97924.546875 94.02940368652344 46415.87890625 96.04509735107422 412946.4375 106.02959442138672 433538.5 122.02462005615234 143880.71875 122.03376007080078 3615.25 124.04022216796875 17761.306640625 132.95751953125 552303.875 135.01205444335938 2450.65625 141.99661254882812 139904.59375 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153125 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153125 SCANS=1617 50.46724319458008 1153.4794921875 53.656524658203125 1363.551025390625 59.01294708251953 10098.3837890625 69.03387451171875 4401.091796875 69.05713653564453 1450.0709228515625 71.01321411132812 3601.126953125 79.00743865966797 1489.4232177734375 81.01065063476562 1645.67333984375 83.04981231689453 3657.26025390625 101.50369262695312 1472.367919921875 104.144775390625 1470.3875732421875 106.9863052368164 2787.836181640625 107.08642578125 2519.401611328125 109.06578826904297 2418.7744140625 145.10202026367188 1751.9884033203125 147.08184814453125 2844.2685546875 159.11773681640625 1875.709716796875 161.09654235839844 2159.55712890625 165.09197998046875 2355.767333984375 175.1128387451172 2210.656494140625 187.14813232421875 2018.882568359375 205.12350463867188 4008.01513671875 213.12841796875 7254.20654296875 215.14202880859375 1891.2884521484375 225.70265197753906 1718.1949462890625 231.13897705078125 107803.9453125 233.11769104003906 5641.0869140625 243.1772918701172 2048.830810546875 249.1495361328125 46463.921875 251.1807861328125 3048.099609375 253.19583129882812 7329.3349609375 259.1336364746094 3103.8896484375 279.1811828613281 1543.28076171875 279.2108154296875 10839.3857421875 297.1859436035156 9283.2216796875 297.2227478027344 11216.02734375 305.1903381347656 3048.146728515625 316.91595458984375 2024.7105712890625 323.20233154296875 29421.28515625 341.21240234375 121677.4296875 359.2231140136719 461180.8125 373.1731872558594 1801.5992431640625 END IONS BEGIN IONS TITLE=CCMSLIB00016153127 PEPMASS=436.09473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ppardelta agonist 2 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(OCC(=O)O)ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)c1 INCHI=InChI=1S/C20H18F3N3O3S/c1-12-9-16(7-8-18(12)29-10-19(27)28)30-11-17-13(2)24-26(25-17)15-5-3-14(4-6-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,27,28) INCHIAUX=XJHXZGHPCAKRFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153127 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153127 SCANS=1643 69.45784759521484 1882.3858642578125 70.83863830566406 2357.793212890625 72.46372985839844 1877.187744140625 87.41399383544922 3187.590576171875 90.42225646972656 2127.202880859375 123.02725982666016 20624.474609375 126.3231430053711 2095.119873046875 135.02706909179688 4673.466796875 137.00645446777344 8609.2197265625 138.01438903808594 3829137.25 151.02174377441406 15348.0341796875 151.9055633544922 2300.54736328125 152.0299835205078 37050.24609375 153.03802490234375 9075.0693359375 205.90187072753906 2171.35107421875 261.94097900390625 2711.385498046875 282.0315246582031 2957.670654296875 287.2354736328125 2304.95654296875 330.9778747558594 2773.294189453125 378.0893859863281 540522.375 412.7596435546875 2548.993896484375 436.0948791503906 43342.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016153129 PEPMASS=270.063422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ciadox [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=N#CCC(=O)NN=Cc1[n+]([O-])c2ccccc2[n+]([O-])c1 INCHI=InChI=1S/C12H9N5O3/c13-6-5-12(18)15-14-7-9-8-16(19)10-3-1-2-4-11(10)17(9)20/h1-4,7-8H,5H2,(H,15,18) INCHIAUX=MBCZYLSVSCJJJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153129 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153129 SCANS=927 51.31731033325195 1087.5670166015625 65.99790954589844 115066.7265625 75.28752899169922 1151.2559814453125 83.55361938476562 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INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3 INCHIAUX=VWUXBMIQPBEWFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153130 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153130 SCANS=2369 50.025230407714844 1713.62060546875 54.541160583496094 2143.591064453125 57.27836227416992 1991.36572265625 59.26767349243164 1762.16455078125 63.476139068603516 1975.6534423828125 72.00324249267578 9945.6044921875 73.98262023925781 3223.671142578125 97.00923156738281 6609.29052734375 101.02080535888672 2398.963623046875 117.01567840576172 26064.26171875 128.9820098876953 2487.45068359375 137.02191162109375 132716.625 143.050537109375 2542.673583984375 148.98764038085938 5625.83349609375 155.0117950439453 2183.11572265625 168.99398803710938 25544.228515625 256.18438720703125 2236.99755859375 267.1378173828125 3183.841064453125 269.1544189453125 11719.875 391.2649230957031 4452.8681640625 393.2803955078125 27831.337890625 395.2954406738281 34634.18359375 427.2673645019531 566001.625 445.2781066894531 206194.859375 459.2734680175781 4441.14892578125 461.2871398925781 4953.0224609375 487.2679138183594 21441.4296875 505.2774658203125 8289.671875 507.27099609375 7718.49072265625 525.2844848632812 25484.05078125 565.2940673828125 19065.9140625 605.3095092773438 49613.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016153131 PEPMASS=613.060547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Lifitegrast [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1 INCHI=InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37) INCHIAUX=JFOZKMSJYSPYLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153131 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153131 SCANS=1240 63.96186828613281 15789.7587890625 78.59048461914062 2368.997314453125 78.98564147949219 17466.52734375 117.07032775878906 2340.447021484375 134.07293701171875 2170.87744140625 154.00914001464844 6267.4267578125 169.03286743164062 18727.525390625 181.03253173828125 14720.03125 194.0279083251953 14209.3271484375 196.04359436035156 3695.4970703125 225.02279663085938 50901.65234375 268.0280456542969 23243.755859375 276.1770935058594 2211.402099609375 364.0627746582031 3986.369384765625 533.0933227539062 12224.0 613.0567626953125 17065.60546875 END IONS BEGIN IONS TITLE=CCMSLIB00016153133 PEPMASS=415.108185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Duvelisib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28) INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153133 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153133 SCANS=1520 54.24228286743164 13016.0947265625 60.9193000793457 10370.337890625 61.98069763183594 10008.6376953125 65.01408386230469 18359.623046875 66.00941467285156 27653.13671875 67.47233581542969 9003.392578125 68.10332489013672 9245.599609375 71.5269546508789 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194.0979461669922 5066.90185546875 196.07652282714844 10703.5234375 197.0835723876953 4979.1015625 198.0919952392578 23331.140625 208.07626342773438 10792.8193359375 209.08450317382812 13181.2939453125 210.09251403808594 1037200.125 212.108154296875 106511.90625 223.0624237060547 32481.236328125 237.69737243652344 5320.4501953125 238.08750915527344 5979183.0 242.81761169433594 4940.1640625 250.78163146972656 6316.5048828125 269.1302490234375 37228.76953125 289.20574951171875 5797.3349609375 313.1198425292969 460509.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016153201 PEPMASS=451.210335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Freselestat [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30) INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153201 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153201 SCANS=1605 63.80756759643555 1990.1732177734375 108.00211334228516 1998.45947265625 125.0718994140625 94752.3203125 185.05935668945312 3520.896484375 186.0673065185547 147188.65625 190.98292541503906 1609.3861083984375 198.06752014160156 3499.34130859375 212.23988342285156 1740.1859130859375 215.1427001953125 1720.0830078125 222.59751892089844 1987.2823486328125 225.6311492919922 1616.408203125 225.82379150390625 1868.0936279296875 226.06210327148438 5703.302734375 250.11985778808594 2506.419677734375 325.1300354003906 18437.185546875 423.9621887207031 2137.50146484375 441.8887634277344 2304.965087890625 451.2099914550781 7253.341796875 END IONS BEGIN IONS TITLE=CCMSLIB00016153202 PEPMASS=544.126063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Sofosbuvir impurity K [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30) INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153202 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153202 SCANS=1546 58.54581832885742 3379.04248046875 62.81982421875 2983.499755859375 62.963436126708984 13431.58203125 63.20042037963867 2471.422119140625 67.65113067626953 3199.7724609375 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=sparsentan [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153206 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153206 SCANS=2072 51.37428665161133 1962.1470947265625 51.4217529296875 2028.050537109375 52.672264099121094 2075.32763671875 54.5398063659668 2105.104736328125 63.96162796020508 23808.755859375 67.89278411865234 2158.96435546875 76.22547912597656 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153211 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153211 SCANS=1995 52.55462646484375 1365.28466796875 61.57168197631836 1732.2532958984375 63.96152877807617 11277.4580078125 64.96942901611328 9375.091796875 65.23905944824219 1534.239013671875 69.16603088378906 1775.3909912109375 72.2271499633789 1682.3758544921875 79.28931427001953 1615.989013671875 83.87446594238281 1676.88818359375 84.81995391845703 1755.1181640625 91.98089599609375 3354.77587890625 100.96790313720703 1837.9833984375 103.02994537353516 4498.99609375 108.02183532714844 5548.275390625 113.67953491210938 1886.8311767578125 118.04096984863281 3805.68896484375 121.05286407470703 2150.712158203125 122.42242431640625 1737.951171875 130.09329223632812 1864.49169921875 131.04884338378906 118294.2734375 132.05667114257812 45856.51953125 133.7807159423828 2470.647705078125 141.0016632080078 17781.95703125 144.05670166015625 35117.50390625 150.06568908691406 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ICI-200880 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C INCHI=InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41) INCHIAUX=YGPYJEFIYYPEEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153214 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153214 SCANS=1342 55.338069915771484 1990.9429931640625 56.94800567626953 2099.317626953125 63.68218994140625 2278.766845703125 65.99799346923828 2949.31103515625 68.99529266357422 18066.951171875 87.4301528930664 2156.024169921875 107.18815612792969 2323.150146484375 109.62286376953125 2065.343505859375 111.00080871582031 2506.6123046875 121.26576232910156 2410.381591796875 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INCHIAUX=OHUHVTCQTUDPIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153217 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153217 SCANS=1382 51.101646423339844 1448.0511474609375 53.01388168334961 1360.819580078125 57.03378677368164 4611.95654296875 61.969947814941406 12954.205078125 75.98577117919922 41275.73046875 78.00142669677734 6288.95556640625 117.04605865478516 2737.042236328125 142.04100036621094 47328.125 208.08802795410156 5453.78076171875 222.0904998779297 2219.341064453125 225.0786590576172 2326.5400390625 235.09814453125 4137.826171875 248.10601806640625 6432.7490234375 249.1170196533203 17814.17578125 250.1102294921875 3044.678955078125 251.09414672851562 99704.2109375 262.10931396484375 6518.41943359375 264.1248474121094 4632.6865234375 265.109619140625 5016.15673828125 265.4026794433594 2168.371337890625 273.7857360839844 1768.6458740234375 274.1098937988281 6789.4033203125 276.1257019042969 21684.869140625 288.125 5079.625 290.1415100097656 4439.6103515625 292.1199035644531 2839.822265625 304.1577453613281 2426.420166015625 308.1521301269531 14831.748046875 330.76953125 1919.6337890625 332.15185546875 7518.0966796875 333.15863037109375 2646.41064453125 334.16778564453125 307532.40625 365.1463928222656 2479.323486328125 411.1611022949219 598686.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016153218 PEPMASS=522.199706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_D7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=AG-7404 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34) INCHIAUX=QCUZOJBYWQPLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153218 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153218 SCANS=1598 50.822776794433594 1681.08837890625 55.06110763549805 2761.50390625 55.06342315673828 4205.373046875 57.45759963989258 1812.6552734375 60.5194206237793 1886.7576904296875 64.01873779296875 7092.6376953125 65.99803924560547 7974.32958984375 66.49519348144531 2143.609619140625 76.728515625 2057.666015625 82.02960205078125 2602839.0 84.0451431274414 3508.008056640625 87.43705749511719 2051.6171875 87.98067474365234 2402.41357421875 105.62167358398438 2379.333251953125 121.46898651123047 2532.267333984375 134.85423278808594 2357.36572265625 135.0202178955078 375731.90625 218.05722045898438 190597.375 234.49964904785156 2796.619873046875 END IONS BEGIN IONS TITLE=CCMSLIB00016153219 PEPMASS=402.193618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153220 SCANS=1696 65.45333862304688 1538.6204833984375 66.21312713623047 1826.8182373046875 84.35004425048828 2154.832763671875 85.02908325195312 88198.59375 116.03799438476562 5841.0439453125 117.04579162597656 65892.6484375 117.05400848388672 4279.6240234375 132.0328826904297 18832.15234375 144.04534912109375 2533.23583984375 144.9331512451172 1894.037841796875 152.31529235839844 2116.460205078125 207.09426879882812 3364.87744140625 208.0769805908203 8456.8623046875 209.09762573242188 4156.5263671875 220.06378173828125 2897.81396484375 233.0719757080078 46531.640625 234.08074951171875 4644.78369140625 235.0882568359375 99510.3359375 322.75909423828125 2224.257080078125 334.1100158691406 3488.484375 353.1300048828125 763163.0625 439.1657409667969 5077.09033203125 END IONS BEGIN IONS TITLE=CCMSLIB00016153221 PEPMASS=388.086384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_F11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CC(C)(C)c1c(O)cc(OC)c(C=CC(=O)c2ccc(O)cc2)c1 INCHI=InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3 INCHIAUX=KAZSKMJFUPEHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153241 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153241 SCANS=1973 54.975372314453125 10369.2529296875 76.7180404663086 11331.0576171875 82.00504302978516 10155.755859375 92.02664184570312 100600.5859375 93.03433990478516 877949.625 95.01368713378906 28220.388671875 108.01482391357422 19677.69140625 108.02173614501953 270968.5 120.0216064453125 77489.0390625 143.08670043945312 12208.5517578125 145.02919006347656 12747.1494140625 145.4025421142578 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INCHIAUX=NJTQENWDJVHUOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153248 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153248 SCANS=2181 58.847496032714844 1946.898193359375 58.89446258544922 1835.39697265625 66.1539077758789 1754.270263671875 68.08763885498047 1733.4979248046875 92.69805908203125 2009.1678466796875 94.0295181274414 12852.6962890625 186.10519409179688 24260.416015625 186.3388671875 2152.68212890625 198.0563507080078 3366.733154296875 205.15992736816406 16741.61328125 213.11656188964844 2199.577880859375 214.1002960205078 5296.2666015625 215.1077117919922 21962.68359375 226.08718872070312 4744.916015625 227.14401245117188 8013.8388671875 229.1597137451172 4799.0634765625 230.1550750732422 12854.11328125 233.15536499023438 15127.552734375 235.17022705078125 4228.83740234375 241.11097717285156 65116.01171875 242.1189727783203 11074.0048828125 243.1754608154297 351387.09375 244.18295288085938 14993.2001953125 255.1755828857422 12973.6708984375 256.184814453125 2407.8525390625 257.1553955078125 21885.150390625 261.15045166015625 4086.306396484375 269.751220703125 2372.44873046875 270.16241455078125 4215.49609375 270.18743896484375 20961.435546875 272.1773376464844 2611.96826171875 282.1514587402344 2424.525634765625 284.1655578613281 26848.451171875 287.16436767578125 3332.35205078125 298.18145751953125 1179559.75 299.18927001953125 1496349.625 300.1970520019531 1099963.125 315.14813232421875 5784.4404296875 315.1842041015625 78461.1484375 329.046875 3983.999267578125 330.2078552246094 1315801.5 331.38250732421875 3072.06689453125 END IONS BEGIN IONS TITLE=CCMSLIB00016153249 PEPMASS=227.084686 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Fenpentadiol [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(O)CC(C)(O)c1ccc(Cl)cc1 INCHI=InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3 INCHIAUX=SNJDSTGQYRTZJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153249 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153249 SCANS=1724 57.033660888671875 656130.25 60.35145568847656 1373.3642578125 70.48785400390625 2106.900146484375 74.64920806884766 1386.6573486328125 76.61920928955078 1324.7994384765625 78.07260131835938 1693.572265625 84.40904998779297 1198.3941650390625 97.06558227539062 126317.8125 98.97180938720703 3643.5654296875 100.96736907958984 24739.79296875 106.98617553710938 3310.5576171875 111.00066375732422 58141.8125 115.07640075683594 53832.34375 118.92449951171875 1720.9632568359375 147.95962524414062 1405.0579833984375 148.310302734375 1436.2786865234375 153.0112762451172 30967.40234375 154.99061584472656 24329.5078125 156.0214385986328 3191.658203125 187.95143127441406 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=METHALLATAL [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=C(C)CC1(CC)C(=O)N=C(S)NC1=O INCHI=InChI=1S/C10H14N2O2S/c1-4-10(5-6(2)3)7(13)11-9(15)12-8(10)14/h2,4-5H2,1,3H3,(H2,11,12,13,14,15) INCHIAUX=XMQICEWOKPEQRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153258 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153258 SCANS=1361 51.6585807800293 4178.91845703125 57.974639892578125 7968187.0 64.968505859375 4137.78271484375 66.8548355102539 4387.1689453125 70.14191436767578 4095.0751953125 81.1401596069336 4906.3935546875 98.97167205810547 13039.603515625 99.63796997070312 5548.9384765625 100.98101806640625 339614.0 154.9910888671875 5523.95361328125 162.9417266845703 5819.44189453125 188.17405700683594 5140.37744140625 223.8971405029297 4936.05712890625 225.0698699951172 1801532.5 END IONS BEGIN IONS TITLE=CCMSLIB00016153259 PEPMASS=476.194079 CHARGE=1 MSLEVEL=2 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BEGIN IONS TITLE=CCMSLIB00016153260 PEPMASS=730.292723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=DANOPREVIR [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3Cc4c(C3)c(F)ccc4)CN2C1=O INCHI=InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44) INCHIAUX=ZVTDLPBHTSMEJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153260 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153260 SCANS=2055 50.61432647705078 2117.56396484375 61.59176254272461 2026.17431640625 61.96998977661133 20838.02734375 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216.06320190429688 92723.8828125 222.07508850097656 2009.9598388671875 227.0392608642578 23251.2890625 234.05384826660156 138827.0625 236.0694580078125 1029517.5625 242.0792236328125 41305.05859375 248.05258178710938 5879.79833984375 260.06982421875 4415.71923828125 262.0484924316406 76233.2265625 262.07708740234375 3884.5224609375 278.0799560546875 40707.01171875 280.0592041015625 1091602.375 286.0686340332031 10396.76953125 289.2225646972656 2139.9287109375 299.263427734375 2012.48583984375 306.07501220703125 5360.759765625 368.11151123046875 335967.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016153267 PEPMASS=214.061748 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PIRQUINOZOL [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1[nH]c2ccccc2c2cc(CO)nn12 INCHI=InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-5,15H,6H2,(H,12,16) INCHIAUX=XLUKOGNIEDDIMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153267 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153267 SCANS=1011 50.048423767089844 2154.016845703125 57.974266052246094 4975.94677734375 65.01349639892578 4396.234375 65.99746704101562 25195.474609375 66.00023651123047 2395.3671875 71.27752685546875 2399.5517578125 74.4638671875 2933.20849609375 87.40552520751953 2974.14111328125 111.57333374023438 2925.111083984375 117.04542541503906 10798.0390625 141.04537963867188 85646.0 143.02423095703125 5671.90625 156.04481506347656 23376.90625 158.06089782714844 3028.07177734375 159.93951416015625 3515.0654296875 184.05104064941406 1621041.125 196.05096435546875 9590.4501953125 214.06170654296875 1867985.25 END IONS BEGIN IONS TITLE=CCMSLIB00016153268 PEPMASS=170.057177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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SMILES=CCS(=O)(=O)NC1CC2(C)OC1(C)C1C(=O)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C12 INCHI=InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3 INCHIAUX=HYNANJUKEMCYEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153271 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153271 SCANS=1827 54.22996139526367 8064.3642578125 56.53117370605469 9043.22265625 57.58902359008789 8350.58984375 59.01289367675781 14235.076171875 61.969749450683594 269685.0 62.847999572753906 13871.033203125 63.961570739746094 128921.3203125 71.61766052246094 9220.9140625 72.91680145263672 10593.513671875 78.97273254394531 433275.46875 79.0547103881836 66779.328125 79.11299133300781 9679.26953125 79.9805908203125 2360537.75 93.00129699707031 39121.42578125 93.96027374267578 54312.95703125 95.04997253417969 12490.650390625 104.05059814453125 19918.76953125 106.0422592163086 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72.00857543945312 25439.24609375 85.02900695800781 1230.5606689453125 85.04057312011719 3906.336181640625 86.02450561523438 4583.39306640625 86.986572265625 1302.6048583984375 111.01283264160156 1833.652587890625 111.02005767822266 16772.927734375 129.02099609375 2111.2099609375 129.0306854248047 35233.83203125 129.0924530029297 2117.931640625 END IONS BEGIN IONS TITLE=CCMSLIB00016153275 PEPMASS=421.203432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=FLUDROCORTISONE ACETATE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3 INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153275 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153275 SCANS=1687 59.01333999633789 378153.8125 65.14934539794922 1481.1143798828125 72.8795166015625 1636.2987060546875 73.02896881103516 1698.7266845703125 87.25053405761719 1526.3394775390625 92.31542205810547 1764.3260498046875 101.02462768554688 5073.85498046875 123.08177947998047 7377.8486328125 123.1463623046875 1526.2193603515625 181.92225646972656 1693.004150390625 267.44464111328125 1913.951416015625 280.1112060546875 2944.735107421875 295.13446044921875 3516.38818359375 301.5527648925781 1769.653076171875 313.1446228027344 2747.103759765625 327.1595764160156 2021.4566650390625 329.1785888671875 2584.84912109375 341.1760559082031 18805.81640625 345.15570068359375 2040.3067626953125 349.182373046875 26836.109375 361.1844787597656 5607.9091796875 421.2063903808594 2801.592529296875 END IONS BEGIN IONS TITLE=CCMSLIB00016153276 PEPMASS=265.109474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL9194991 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=NC1=CC(C)(C)Oc2c1cc(C#N)cc2)NC#N INCHI=InChI=1S/C15H14N4O/c1-10(18-9-17)19-13-7-15(2,3)20-14-5-4-11(8-16)6-12(13)14/h4-7H,1-3H3,(H,18,19) INCHIAUX=BLBPVXSLXBWRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153276 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153276 SCANS=1594 54.579124450683594 25651.689453125 55.26173782348633 25213.298828125 56.085426330566406 22470.76171875 56.69259262084961 26583.59375 59.2793083190918 28044.21484375 63.22605895996094 23203.103515625 65.8864517211914 21938.69140625 71.86891174316406 25366.3359375 80.05018615722656 108258.8125 82.04057312011719 67605.0 98.64285278320312 28225.26953125 100.37274169921875 29978.578125 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153283 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153283 SCANS=1644 58.79154586791992 1779.314697265625 61.02812957763672 1736.983642578125 62.6832160949707 1953.6888427734375 79.21165466308594 1877.7193603515625 85.7332763671875 1980.2142333984375 86.00328063964844 1949.787353515625 92.0501937866211 25516.927734375 93.88684844970703 1690.142822265625 117.04582977294922 2566.4462890625 118.0299301147461 5863.3330078125 127.82020568847656 2118.045166015625 131.06195068359375 3859.38037109375 134.09756469726562 4969.13525390625 136.04022216796875 7165.4501953125 145.0406951904297 7675.1845703125 147.0563201904297 3052.892822265625 159.0561981201172 29622.328125 162.01976013183594 48355.75390625 175.05099487304688 4873.8310546875 177.4529571533203 1969.522216796875 185.03514099121094 2689.529296875 187.03538513183594 3865.7001953125 187.05123901367188 35450.49609375 193.07810974121094 3387.9736328125 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DATACOLLECTOR=Nina Zhao SMILES=C=C1C(COC(=O)CC(C)C)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C23H33N5O5/c1-5-6-7-8-18(29)33-17-10-16(14(4)15(17)11-32-19(30)9-13(2)3)28-12-25-20-21(28)26-23(24)27-22(20)31/h12-13,15-17H,4-11H2,1-3H3,(H3,24,26,27,31) INCHIAUX=QNNLWZTXISZHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153317 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153317 SCANS=1922 62.0269775390625 3507.171875 64.0928726196289 3375.09619140625 65.01366424560547 6237.85498046875 66.00886535644531 9231.7138671875 66.6339340209961 3726.642333984375 66.82926177978516 3491.826171875 76.33565521240234 3869.859375 81.0322036743164 3812.83251953125 92.02496337890625 10918.1865234375 94.00386810302734 4292.83349609375 94.04061889648438 25071.439453125 101.0605239868164 1175562.0 104.05017852783203 10570.61328125 106.0282974243164 194003.40625 107.01233673095703 39618.29296875 107.0360107421875 4904.2138671875 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DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153322 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153322 SCANS=1209 50.85622024536133 2091.47216796875 56.455467224121094 3319.818603515625 62.96364212036133 668302.1875 64.96570587158203 2550.155029296875 64.97933959960938 38888.46484375 65.01412963867188 3940.834228515625 69.00908660888672 4516.36669921875 70.29532623291016 2175.90869140625 76.9794692993164 73176.21875 78.95879364013672 167172.015625 80.97451782226562 15783.8046875 90.9955825805664 2632.494384765625 92.0252685546875 32988.65625 92.97462463378906 33081.32421875 94.99034881591797 60054.04296875 101.93478393554688 2042.6729736328125 106.02859497070312 2460.83154296875 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NAME=Elesclomol [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1 INCHI=InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25) INCHIAUX=BKJIXTWSNXCKJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153324 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153324 SCANS=1690 51.90314865112305 1145.9329833984375 52.45761489868164 1442.014892578125 54.962379455566406 1537.329345703125 57.27207565307617 1235.230712890625 65.99784088134766 1592.54931640625 136.0230712890625 3115.6416015625 150.0382080078125 28783.064453125 158.04867553710938 11640.376953125 165.0492401123047 55703.48046875 173.0720672607422 28378.3203125 207.05873107910156 1754.4405517578125 218.21279907226562 1746.8006591796875 225.06948852539062 1920.263671875 232.05470275878906 7227.181640625 232.5293731689453 1557.7916259765625 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL3703199 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCNC(=O)c1ccc(Oc2cc(Oc3ccc(F)cc3)cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)c2)cc1 INCHI=InChI=1S/C33H40FN3O5/c1-4-23(5-2)22-33(40)15-17-37(18-16-33)32(39)36-26-19-29(21-30(20-26)42-28-13-9-25(34)10-14-28)41-27-11-7-24(8-12-27)31(38)35-6-3/h7-14,19-21,23,40H,4-6,15-18,22H2,1-3H3,(H,35,38)(H,36,39) INCHIAUX=OHOPIJDKZBJLAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153468 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153468 SCANS=2259 56.04973602294922 4600.52734375 56.454830169677734 1632.9266357421875 57.03383255004883 11920.7919921875 65.99791717529297 2654.022705078125 66.7138442993164 2373.3349609375 69.03062438964844 2710.199951171875 69.03397369384766 32328.494140625 71.04962921142578 3496.5576171875 79.5854263305664 2046.7520751953125 83.41220092773438 2199.84814453125 93.03421783447266 14364.7470703125 98.06089782714844 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675.4467163085938 5344.64013671875 END IONS BEGIN IONS TITLE=CCMSLIB00016153481 PEPMASS=303.078885 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Abbott 79175 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O INCHI=InChI=1S/C15H13FN2O4/c1-10(18(20)15(17)19)2-5-12-8-9-14(21-12)22-13-6-3-11(16)4-7-13/h3-4,6-10,20H,1H3,(H2,17,19) INCHIAUX=OLZHFFKRBCZHHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153481 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153481 SCANS=1738 58.13286590576172 1103.283203125 65.00264739990234 1676.2303466796875 70.15975952148438 1380.0894775390625 71.59181213378906 1312.1434326171875 83.01319885253906 1682.9677734375 92.0503921508789 2098.13818359375 111.02522277832031 33925.19921875 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153482 SCANS=2292 62.506710052490234 1585.9317626953125 62.642948150634766 1901.520263671875 67.3926010131836 1655.26123046875 71.17595672607422 1770.3104248046875 91.01868438720703 9162.0556640625 92.05062103271484 4835.0185546875 103.612548828125 1990.8896484375 105.7982406616211 2465.647705078125 106.04234313964844 2582.955078125 107.05021667480469 1932.346435546875 109.02946472167969 5037.47412109375 118.40340423583984 2125.181884765625 122.02471923828125 17667.525390625 122.03749084472656 3600.31494140625 152.07154846191406 3204.357421875 161.53021240234375 2188.234130859375 164.1182861328125 2326.485107421875 206.0473175048828 2511.67822265625 224.07196044921875 4618.6396484375 225.07972717285156 10021.3154296875 236.04635620117188 2756.19580078125 237.05404663085938 6266.28955078125 239.0980224609375 2462.06298828125 240.1029815673828 38465.64453125 247.06198120117188 7904.7685546875 251.07144165039062 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INCHI=InChI=1S/C16H17N3OS/c1-17-15(21)16(7-2-8-16)14(20)12-3-5-13(6-4-12)19-10-9-18-11-19/h3-6,9-11H,2,7-8H2,1H3,(H,17,21) INCHIAUX=TUMUOLDYJYUKOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153483 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153483 SCANS=1578 50.00295639038086 126997.4609375 50.0051155090332 15452.619140625 53.0113525390625 29076.03125 55.47884750366211 10357.6474609375 65.4122085571289 12194.7890625 67.02970123291016 724059.625 67.76720428466797 12363.7265625 75.72974395751953 14531.8134765625 77.9410629272461 13709.4169921875 81.03436279296875 68262.5625 85.26695251464844 12655.189453125 93.03473663330078 52153.140625 110.62614440917969 13852.3173828125 118.06644439697266 345654.71875 120.54727935791016 14335.1962890625 130.16053771972656 18894.296875 142.06663513183594 89480.3359375 143.06158447265625 3090054.0 156.0821533203125 29809.51171875 157.07720947265625 31867.134765625 169.07725524902344 1106990.75 172.07699584960938 28273.904296875 180.0824737548828 16803.904296875 181.07785034179688 23059.6953125 185.07171630859375 124207.3984375 187.0517120361328 99879.96875 193.0775604248047 21625.544921875 195.0928497314453 105285.0625 195.8716583251953 13468.6298828125 196.06398010253906 36559.0234375 197.07220458984375 281598.25 197.10861206054688 86654.125 200.08314514160156 4142361.75 207.09295654296875 197332.03125 208.06417846679688 27486.9765625 211.2842559814453 14071.6474609375 222.0808563232422 26454.15625 223.0879364013672 412998.375 225.10357666015625 5215432.0 298.1022644042969 528658.375 END IONS BEGIN IONS TITLE=CCMSLIB00016153484 PEPMASS=748.285489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SIMEPREVIR [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C INCHI=InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46) INCHIAUX=JTZZSQYMACOLNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153484 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153484 SCANS=2573 51.929317474365234 2259.379638671875 54.62183380126953 2374.6455078125 56.68117904663086 2385.34814453125 56.808815002441406 1783.6810302734375 61.9701042175293 6977.82080078125 63.96194076538086 2861.529296875 71.03395080566406 2190.041015625 76.17268371582031 2201.7978515625 78.43641662597656 2159.066162109375 78.97319030761719 5298.21435546875 79.98089599609375 53819.37109375 120.01263427734375 399414.1875 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153485 SCANS=1686 55.45858383178711 1679.2725830078125 57.5583381652832 1646.26904296875 57.9749755859375 1464409.5 59.61992263793945 1701.490966796875 67.62581634521484 1995.3377685546875 91.02136993408203 2617.35986328125 93.017333984375 21868.134765625 99.60845184326172 2225.82568359375 100.98135375976562 67023.6015625 100.98780059814453 4159.85400390625 116.92884826660156 3474.333984375 149.00927734375 3850.145751953125 223.19796752929688 4288.42529296875 223.21791076660156 6184.595703125 225.02549743652344 13169.8271484375 241.10177612304688 531473.4375 243.0339813232422 2650.14453125 255.44268798828125 2321.900634765625 END IONS BEGIN IONS TITLE=CCMSLIB00016153486 PEPMASS=253.06542 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SULFADICRAMIDE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)=CC(=O)NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14) INCHIAUX=XRVJPLDTMUSSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153486 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153486 SCANS=1110 51.49422836303711 1035.968505859375 61.97004699707031 2343.890625 63.96184539794922 5511.0673828125 67.45736694335938 1182.55908203125 77.96525573730469 1486.5704345703125 78.97288513183594 8436.119140625 79.98066711425781 18091.15234375 106.98654174804688 3891.402587890625 119.5407485961914 1210.7265625 134.09515380859375 1247.184814453125 171.02349853515625 390807.25 253.06544494628906 24481.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016153487 PEPMASS=251.068377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=RP 41220 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN=C(S)C1(c2cccc(C)n2)CCCS1 INCHI=InChI=1S/C12H16N2S2/c1-9-5-3-6-10(14-9)12(11(15)13-2)7-4-8-16-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,15) INCHIAUX=JRVSNBBSEDNJQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153487 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153487 SCANS=1629 66.5189208984375 1179.897705078125 77.21271514892578 1399.36181640625 77.92601013183594 1269.92041015625 85.00390625 2322.6982421875 85.2863540649414 1585.36962890625 89.10367584228516 1766.5535888671875 90.9916763305664 1848.1158447265625 101.1692123413086 1263.412841796875 106.0666732788086 1621.765625 106.446533203125 1434.2366943359375 106.98583221435547 1875.407958984375 116.46195220947266 1235.2349853515625 121.0775146484375 2622.964111328125 146.06103515625 7693.2578125 147.36199951171875 1468.0125732421875 150.0382080078125 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153488 SCANS=1333 55.64852523803711 1158.403076171875 71.01338195800781 1284.4954833984375 71.60845947265625 1338.470703125 83.60807800292969 1598.6119384765625 95.328125 1601.86474609375 106.98589324951172 1716.0504150390625 133.01638793945312 2367.242919921875 137.02432250976562 4457.52734375 153.01904296875 9210.982421875 164.90896606445312 1553.348876953125 189.5708770751953 1591.3402099609375 208.0612335205078 4386.72119140625 220.02511596679688 19961.93359375 235.0487823486328 58557.1640625 250.07252502441406 9869.74609375 295.1309509277344 5409.19580078125 323.1610412597656 31440.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016153489 PEPMASS=195.066394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=2-(4-Methoxyphenoxy)propanoic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccc(OC(C)C(=O)O)cc1 INCHI=InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12) INCHIAUX=MIEKOFWWHVOKQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153489 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153489 SCANS=400 56.36600112915039 1215.325439453125 60.32286834716797 1225.96923828125 61.63100051879883 1170.23681640625 66.1810073852539 1162.0260009765625 71.01335906982422 186311.53125 77.53852081298828 1104.2335205078125 78.86880493164062 1599.91162109375 78.98563385009766 2506.623779296875 80.64002990722656 1236.1356201171875 84.19693756103516 1222.1572265625 87.4034652709961 1429.9671630859375 88.07772064208984 1195.2003173828125 95.58930969238281 1541.449462890625 96.95854187011719 1576.17529296875 108.02178192138672 486286.875 121.02987670898438 1750.3421630859375 123.04535675048828 343851.84375 136.05331420898438 11316.6708984375 194.90579223632812 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Antimycin A3 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32) INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153495 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153495 SCANS=2369 51.27058410644531 1661.6492919921875 52.50201416015625 1694.47802734375 54.446189880371094 1745.3121337890625 64.77429962158203 1570.539794921875 68.03257751464844 1733.2752685546875 72.2549057006836 1691.50244140625 75.5006332397461 1592.1337890625 75.90367126464844 1870.2093505859375 87.04493713378906 4118.52783203125 101.06050109863281 49121.48828125 101.08428955078125 1710.9981689453125 103.49385833740234 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DATACOLLECTOR=Nina Zhao SMILES=O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22) INCHIAUX=QCNJQJJFXFJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153496 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153496 SCANS=1796 54.23543167114258 4273.357421875 61.09973907470703 4042.29150390625 65.03592681884766 3996.824951171875 65.03898620605469 15824.7890625 66.37139892578125 3057.828857421875 68.99504089355469 644751.1875 69.1926498413086 4871.2021484375 71.95340728759766 3856.70751953125 91.31884002685547 4740.2734375 91.95865631103516 3630.22265625 106.00981903076172 4522.36669921875 106.98646545410156 5447.82373046875 112.33563232421875 3760.7216796875 121.05239868164062 4642.36474609375 128.03164672851562 339008.8125 134.0048065185547 26253.880859375 138.01666259765625 4864.7421875 154.01092529296875 242757.953125 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FILENAME=reframe_drugs_neg_P1_G4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=metaglidasen [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 INCHI=InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21) INCHIAUX=DDTQLPXXNHLBAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153498 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153498 SCANS=1337 59.41823196411133 1108.203125 60.992431640625 17325.150390625 72.25755310058594 1360.110107421875 76.91154479980469 1563.838134765625 84.03717041015625 1585.9674072265625 98.50077056884766 1412.7979736328125 99.74930572509766 1389.2061767578125 111.0006103515625 9924.6064453125 116.1538314819336 1418.4776611328125 138.98458862304688 2000.507568359375 138.9956817626953 86822.2421875 145.027099609375 132200.65625 153.01559448242188 1656.127197265625 154.9903564453125 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NAME=GGTI-2418 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31) INCHIAUX=COLCNDRDBCLVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153528 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153528 SCANS=1121 54.134544372558594 2681.873046875 56.893775939941406 2490.880615234375 60.00497817993164 2590.578125 66.03411102294922 56512.140625 79.77442169189453 2845.220947265625 80.05003356933594 9365.994140625 82.065673828125 452755.59375 84.08137512207031 25183.96484375 91.05500030517578 3759.306884765625 93.04574584960938 4248.404296875 97.00394439697266 9083.9208984375 97.0404281616211 14353.22265625 113.06079864501953 351490.1875 126.05622100830078 8355.6376953125 130.0873260498047 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FILENAME=reframe_drugs_neg_P1_H8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Cinolazepam [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2 INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2 INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153553 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153553 SCANS=1586 51.93828582763672 1281.6771240234375 54.51207733154297 1193.343505859375 56.72293472290039 1320.4835205078125 58.112483978271484 1473.7357177734375 60.41340255737305 1197.790283203125 64.08232116699219 1470.60595703125 66.86908721923828 1479.1546630859375 72.84900665283203 1773.0906982421875 87.0151138305664 1646.3682861328125 89.43290710449219 1526.6356201171875 95.03020477294922 4294.83642578125 118.02977752685547 6140.61181640625 135.9957275390625 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DATACOLLECTOR=Nina Zhao SMILES=CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1 INCHI=InChI=1S/C15H19N3O3S3/c1-18(2)7-11-3-4-12(21-11)8-22-6-5-16-15-13-9-23-10-14(13)24(19,20)17-15/h3-4,9-10H,5-8H2,1-2H3,(H,16,17) INCHIAUX=CPQCBGMVDITBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153585 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153585 SCANS=1495 53.92753219604492 1185.4560546875 56.979522705078125 2114.34521484375 64.9694595336914 1659.6983642578125 72.99836730957031 10230.1240234375 73.21765899658203 1858.9100341796875 77.96522521972656 5449.94775390625 85.18574523925781 1422.265625 105.99671936035156 4836.7119140625 106.98634338378906 2423.803955078125 107.99119567871094 28199.62890625 111.99871826171875 5314.4384765625 136.9371795654297 1624.7447509765625 149.01808166503906 1923.6309814453125 170.0644073486328 15433.2216796875 181.3959503173828 1643.4798583984375 186.9641876220703 20704.947265625 211.091064453125 11930.3505859375 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CLOBETASOL PROPIONATE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3 INCHIAUX=CBGUOGMQLZIXBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153614 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153614 SCANS=2176 52.26702117919922 1449.93408203125 54.79860305786133 1414.5013427734375 59.7553825378418 1420.8131103515625 60.883766174316406 1439.049560546875 63.637996673583984 1536.8043212890625 73.02877807617188 13194.8828125 81.09742736816406 1913.242431640625 82.5828857421875 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=FG-2216 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)CNC(=O)c1c(O)c2ccccc2c(Cl)n1 INCHI=InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17) INCHIAUX=OUQVKRKGTAUJQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153615 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153615 SCANS=1150 55.636775970458984 1093.488525390625 62.39226531982422 1277.1405029296875 90.6368179321289 1348.4327392578125 90.99134826660156 1502.40234375 99.86270904541016 1319.8026123046875 100.00362396240234 12936.1494140625 115.6463394165039 1342.9931640625 116.92864227294922 8653.3583984375 118.92462158203125 3316.7177734375 146.46597290039062 1484.066162109375 178.0065155029297 109265.71875 235.02806091308594 517288.6875 258.866455078125 2237.55029296875 278.8712158203125 4579.68115234375 279.0178527832031 54291.30859375 304.9923400878906 1601.1881103515625 END IONS BEGIN IONS TITLE=CCMSLIB00016153616 PEPMASS=332.132869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ciglitazone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1 INCHI=InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21) INCHIAUX=YZFWTZACSRHJQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153616 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153616 SCANS=2396 52.088157653808594 4588.2197265625 59.99082565307617 3655.65869140625 60.4574089050293 4083.332275390625 70.48370361328125 4446.248046875 70.9476089477539 4036.192626953125 77.37948608398438 4453.19287109375 82.74687957763672 4596.70703125 114.97361755371094 5706.12255859375 117.03449249267578 6215.5185546875 118.04220581054688 6199.3896484375 136.95640563964844 4434.1220703125 149.006591796875 12018.75 150.00314331054688 7817.49462890625 150.01438903808594 87558.84375 173.56549072265625 4267.771484375 178.0093994140625 16167.25390625 209.90151977539062 4451.09814453125 261.1317138671875 32488.46875 289.12689208984375 249157.5 304.1378173828125 10213.728515625 332.1330871582031 3161363.25 END IONS BEGIN IONS TITLE=CCMSLIB00016153617 PEPMASS=355.214084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Rolofylline [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)[nH]2)n(CCC)c1=O INCHI=InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22) INCHIAUX=PJBFVWGQFLYWCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153617 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153617 SCANS=2230 56.56281280517578 5905.78173828125 58.41934585571289 5151.25634765625 62.152122497558594 5922.7490234375 84.94761657714844 5670.505859375 92.13250732421875 6610.0966796875 97.96419525146484 7750.439453125 156.05633544921875 9478.595703125 199.11172485351562 99424.9375 200.11904907226562 8466.1337890625 201.12718200683594 27843.3046875 212.7178955078125 6126.91064453125 223.32736206054688 7244.36279296875 226.1226348876953 10749.8388671875 227.1071014404297 9245.921875 227.1442108154297 7681.953125 228.11448669433594 154208.484375 229.12205505371094 241564.75 240.114501953125 12655.2626953125 242.1660919189453 26508.525390625 245.10365295410156 8877.138671875 246.12579345703125 30310.814453125 254.12867736816406 18014.6640625 255.1011505126953 58254.96484375 255.1256866455078 79413.5234375 268.14678955078125 12623.9501953125 269.1049499511719 15814.91796875 270.116455078125 64341.88671875 270.1611633300781 467943.0625 271.1198425292969 50292.06640625 283.1203308105469 50638.4453125 284.1307067871094 7024.74609375 284.1651916503906 11173.55078125 297.13568115234375 553910.8125 298.1544494628906 7471.2373046875 311.15216064453125 29625.33984375 312.15948486328125 1031959.9375 313.1672058105469 650900.5 315.2537841796875 20188.806640625 326.17230224609375 12727.7353515625 335.2591552734375 111297.9609375 355.2142333984375 12574384.0 END IONS BEGIN IONS TITLE=CCMSLIB00016153618 PEPMASS=279.049916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Win 62582 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1nc2[nH]c(C(F)(F)F)c(-c3ccncc3)cc-2[nH]1 INCHI=InChI=1S/C12H7F3N4O/c13-12(14,15)9-7(6-1-3-16-4-2-6)5-8-10(18-9)19-11(20)17-8/h1-5H,(H2,17,18,19,20) INCHIAUX=JSUZBWHUZJJRII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153618 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153618 SCANS=1251 56.30236053466797 4042.8388671875 57.930538177490234 3878.89404296875 58.936275482177734 3634.987060546875 60.4670524597168 4582.09814453125 65.99789428710938 4745.47119140625 66.5462875366211 4080.702392578125 68.7235107421875 4400.291015625 120.83670043945312 4139.99267578125 164.0258026123047 19931.255859375 176.02560424804688 31812.94140625 184.0317840576172 29420.45703125 189.0208282470703 4258.7646484375 191.03622436523438 42544.3203125 192.01983642578125 11570.099609375 196.03146362304688 25317.3984375 211.0425567626953 130316.8515625 212.02667236328125 11824.484375 219.03128051757812 74153.90625 235.02774047851562 18998.505859375 238.0296630859375 47403.13671875 239.03750610351562 98612.96875 258.0357666015625 179049.546875 258.3146057128906 4797.08984375 258.86334228515625 4925.22802734375 259.044189453125 69681.421875 279.0499572753906 2861412.0 END IONS BEGIN IONS TITLE=CCMSLIB00016153619 PEPMASS=316.065071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Cgp-28237 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CS(=O)(=O)Nc1c(Oc2ccccc2)cc2C(=O)CCc2c1 INCHI=InChI=1S/C16H15NO4S/c1-22(19,20)17-14-9-11-7-8-15(18)13(11)10-16(14)21-12-5-3-2-4-6-12/h2-6,9-10,17H,7-8H2,1H3 INCHIAUX=BVWQEBWCUCGHHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153619 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153619 SCANS=1687 54.95014190673828 4846.07666015625 56.73295211791992 4460.447265625 63.70709228515625 4816.4521484375 63.96188735961914 262194.53125 67.58395385742188 5342.2978515625 68.23831939697266 6330.45361328125 75.77068328857422 4335.77099609375 78.98558044433594 786311.125 80.89263916015625 4704.212890625 85.23050689697266 4802.69775390625 100.92522430419922 5491.35009765625 103.95667266845703 5791.9609375 119.05016326904297 11783.79296875 160.04017639160156 9143.884765625 161.04832458496094 162258.96875 162.05615234375 28437.896484375 208.07693481445312 9318.2939453125 220.0765838623047 21040.38671875 236.07180786132812 182750.234375 237.0796661376953 84684.6640625 238.0875701904297 3379840.0 316.0649108886719 522285.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016153620 PEPMASS=652.214294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=bromocriptine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5c6c(c(Br)[nH]c6ccc5)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39) INCHIAUX=OZVBMTJYIDMWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153620 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153620 SCANS=2401 50.34888458251953 1666.8350830078125 50.8032112121582 1715.362548828125 52.92324447631836 1756.403564453125 56.16282272338867 1757.778564453125 69.99939727783203 2003.9481201171875 73.29914855957031 2012.1728515625 77.88615417480469 1888.78125 78.91856384277344 35273.5859375 86.54754638671875 1928.3824462890625 111.26216888427734 2691.70947265625 114.05615997314453 36591.734375 209.1297149658203 46410.3203125 223.93495178222656 2323.425048828125 227.1409454345703 6695.3515625 257.99237060546875 7188.80419921875 300.99761962890625 12157.37890625 324.1930236816406 40332.40625 340.3680725097656 2607.833251953125 344.04071044921875 50356.4140625 END IONS BEGIN IONS TITLE=CCMSLIB00016153621 PEPMASS=452.232483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=BMS-817399 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1 INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29) INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153621 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153621 SCANS=1690 53.10152816772461 1358.9647216796875 56.049957275390625 1888.56689453125 68.00115203857422 1582.801513671875 68.07189178466797 1515.1363525390625 72.09251403808594 1584.4945068359375 82.342041015625 1890.7969970703125 97.06561279296875 2685.15966796875 99.27472686767578 1475.9283447265625 126.09244537353516 26049.142578125 132.05535888671875 1673.89306640625 141.06690979003906 22139.16796875 170.06980895996094 36164.08203125 178.8144989013672 1758.6756591796875 213.1246337890625 220315.859375 229.54803466796875 1702.9300537109375 238.1017608642578 2489.0224609375 257.14056396484375 1993.0421142578125 290.36248779296875 1842.6497802734375 362.91290283203125 1911.4615478515625 375.14874267578125 1913.972900390625 378.9905700683594 1777.018310546875 472.46923828125 1976.6937255859375 END IONS BEGIN IONS TITLE=CCMSLIB00016153622 PEPMASS=331.17795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Doreptide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1 INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23) INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153622 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153622 SCANS=956 64.12586212158203 1532.3563232421875 66.03423309326172 1217.3037109375 73.04010009765625 1839.6468505859375 86.17845916748047 1280.832275390625 99.01976013183594 59404.8671875 106.98707580566406 1427.07958984375 121.35577392578125 1430.5869140625 228.8677215576172 1585.4630126953125 230.9201202392578 1488.037353515625 231.1502685546875 39024.79296875 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1711.7884521484375 250.78131103515625 1824.7960205078125 258.670654296875 1523.4366455078125 335.25762939453125 3265.67431640625 337.2589111328125 3208.308349609375 357.1573181152344 60005.5234375 357.26025390625 32028.38671875 END IONS BEGIN IONS TITLE=CCMSLIB00016153664 PEPMASS=803.371151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Stevioside [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3 INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 INCHIAUX=UEDUENGHJMELGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153664 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153664 SCANS=1339 50.68019485473633 2072.081787109375 55.018245697021484 7718.32568359375 55.639461517333984 2378.84130859375 59.01322937011719 75280.671875 61.74599838256836 2485.61572265625 65.41529083251953 2491.186279296875 71.01342010498047 64579.84375 72.99272918701172 3646.021240234375 73.02916717529297 17457.923828125 79.88775634765625 2913.11328125 80.86316680908203 2656.858642578125 82.61470031738281 2923.089111328125 83.0134506225586 13782.4052734375 85.02931213378906 36329.890625 87.00874328613281 3109.886962890625 89.02426147460938 13836.337890625 95.01366424560547 9057.2490234375 95.7099380493164 2450.326171875 99.00840759277344 4645.23974609375 101.0242919921875 31683.896484375 113.02442169189453 17474.5703125 118.02554321289062 2638.967041015625 133.30355834960938 2694.922607421875 145.90728759765625 2626.975830078125 183.2205810546875 2769.253173828125 190.74777221679688 2944.530517578125 282.1355895996094 2784.51611328125 303.6949462890625 2818.052734375 317.2128601074219 29683.064453125 360.3352966308594 3068.87060546875 479.2646789550781 24187.705078125 538.1036987304688 3926.366455078125 641.3177490234375 961862.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016153665 PEPMASS=211.018383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=zonisamide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NS(=O)(=O)Cc1noc2ccccc12 INCHI=InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) INCHIAUX=UBQNRHZMVUUOMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153665 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153665 SCANS=1075 53.844993591308594 4238.07958984375 57.60472869873047 4671.08642578125 60.54541015625 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5047.7490234375 180.81820678710938 5878.5048828125 211.0183563232422 262560.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016153666 PEPMASS=422.163514 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=spebrutinib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 INCHI=InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) INCHIAUX=KXBDTLQSDKGAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153666 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153666 SCANS=1731 54.133480072021484 1388.1142578125 72.94690704345703 1394.0601806640625 77.45563507080078 1409.0855712890625 82.41600799560547 1504.691162109375 85.88175964355469 1332.0986328125 110.0162582397461 3987.19140625 113.62332153320312 1574.407470703125 131.2047576904297 1468.00634765625 132.0327911376953 58269.76953125 133.04071044921875 33490.55078125 133.0507049560547 2103.096435546875 191.08216857910156 3401.527587890625 235.061767578125 2484.46875 246.43179321289062 1707.2818603515625 316.08538818359375 2039.805908203125 336.0891418457031 15526.3232421875 342.09954833984375 2126.893310546875 362.1051940917969 19701.08984375 363.11370849609375 115685.5859375 422.1634521484375 122322.8046875 END IONS BEGIN IONS TITLE=CCMSLIB00016153667 PEPMASS=371.186477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=meprednisone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3 INCHIAUX=PIDANAQULIKBQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153667 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153667 SCANS=1538 56.661563873291016 1486.594482421875 56.83320999145508 1308.894775390625 83.1461410522461 1670.962158203125 106.98603057861328 1838.9598388671875 121.06604766845703 1902.094482421875 136.0530242919922 2928.6845703125 137.06072998046875 24192.34765625 139.07618713378906 1559.3154296875 151.07652282714844 3963.030029296875 163.07662963867188 12612.0 165.09219360351562 2376.616455078125 177.09197998046875 3104.831787109375 268.54742431640625 1704.181884765625 284.14324951171875 3715.429443359375 299.166015625 6386.50439453125 313.1820983886719 4525.3974609375 341.1759948730469 54980.62890625 392.3560485839844 1843.9232177734375 END IONS BEGIN IONS TITLE=CCMSLIB00016153668 PEPMASS=307.109023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Amfonelic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(Cc1ccccc1)cc2 INCHI=InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23) INCHIAUX=WHHHJDGNBVQNAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153668 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153668 SCANS=1982 50.516029357910156 1307.763671875 64.53253936767578 1500.6964111328125 87.3990478515625 1434.365234375 111.58617401123047 1501.902587890625 152.76272583007812 1901.4034423828125 233.0719451904297 22660.3046875 234.07962036132812 2151.42578125 235.08766174316406 164620.265625 263.11895751953125 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SMILES=CCOC(=O)c1cnc[nH]1 INCHI=InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-4-8-5/h3-4H,2H2,1H3,(H,7,8) INCHIAUX=KLWYPRNPRNPORS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153670 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153670 SCANS=669 53.803680419921875 1100.4619140625 54.28257369995117 1107.3946533203125 54.5917854309082 1213.40234375 57.17655944824219 1261.709228515625 60.986419677734375 1357.5699462890625 63.75620651245117 1285.2142333984375 65.01361846923828 3384.33984375 65.99771881103516 14104.9638671875 66.02153778076172 5536.16015625 67.02936553955078 1056793.25 68.61192321777344 1209.1282958984375 69.0083236694336 1941.1748046875 74.91182708740234 1323.70068359375 78.96508026123047 4671.6552734375 82.01666259765625 17729.6796875 95.02490997314453 2003.64599609375 96.95805358886719 17425.654296875 96.97587585449219 33027.66015625 98.9717788696289 13774.0517578125 107.25511169433594 1294.9395751953125 109.22095489501953 1278.8876953125 110.0118637084961 10528.3251953125 110.29570007324219 1555.5848388671875 111.01992797851562 1301230.25 115.92069244384766 2189.009765625 132.1794891357422 1331.779296875 138.9282989501953 16086.28125 138.9642791748047 10095.158203125 139.05125427246094 446554.96875 156.92108154296875 3219.0 END IONS BEGIN IONS TITLE=CCMSLIB00016153671 PEPMASS=283.052636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_E11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ataluren [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1 INCHI=InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20) INCHIAUX=OOUGLTULBSNHNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153671 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153671 SCANS=1313 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Tioclomarol [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(Cl)cc1)c1ccc(Cl)s1 INCHI=InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2 INCHIAUX=WRGOVNKNTPWHLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153716 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153716 SCANS=1500 56.97971725463867 7058.01318359375 60.25251770019531 1560.6075439453125 80.98003387451172 3685.27392578125 93.03407287597656 10118.15625 103.81107330322266 1974.01611328125 106.986083984375 3911.131591796875 111.00053405761719 5162.544921875 116.95722961425781 2815.47900390625 118.99604797363281 1828.4781494140625 121.01148986816406 3131.717529296875 137.02442932128906 10814.8017578125 141.94033813476562 1987.9954833984375 143.05014038085938 13079.28125 147.9986114501953 7575.49365234375 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=MK-5108 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27) INCHIAUX=LCVIRAZGMYMNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153719 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153719 SCANS=1995 53.58879089355469 1472.2686767578125 53.722198486328125 1410.4056396484375 58.22547149658203 1465.4027099609375 82.23175048828125 1709.4991455078125 82.23695373535156 1705.9757080078125 87.4329605102539 1764.66259765625 131.04798889160156 2380.140625 132.05662536621094 3855.970458984375 136.8731689453125 1988.9140625 144.98619079589844 379023.625 154.8032989501953 1825.10302734375 158.07150268554688 2182.763916015625 190.04380798339844 2671.74462890625 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426.2188415527344 54794.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016153754 PEPMASS=463.088508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_F1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Hyperoside [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153754 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153754 SCANS=1036 53.359317779541016 1378.6346435546875 63.02307891845703 1760.5218505859375 65.00248718261719 3801.69677734375 66.58051300048828 1557.326171875 68.9789810180664 1574.39111328125 83.01342010498047 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SMILES=CCC(=C(c1ccc(C=CC(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32) INCHIAUX=BURHGPHDEVGCEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153763 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153763 SCANS=1929 52.540523529052734 1310.351318359375 58.32136917114258 1639.7945556640625 63.412357330322266 1457.6890869140625 64.44037628173828 1327.438232421875 67.53345489501953 1427.90771484375 86.74707794189453 1555.700439453125 91.18901824951172 1518.0218505859375 93.9444351196289 1845.46337890625 138.8600311279297 1603.5272216796875 323.0992736816406 2703.73779296875 324.1080322265625 2383.23876953125 339.1297302246094 20405.3359375 345.1403503417969 5747.53271484375 349.11566162109375 5197.24267578125 365.14581298828125 18595.060546875 381.11676025390625 8404.02734375 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62.602455139160156 6208.53857421875 81.43976593017578 6529.5537109375 87.9934310913086 6648.1923828125 89.03952026367188 210798.703125 109.0460433959961 162836.6875 176.985595703125 19052.26171875 184.05177307128906 11727.44921875 208.0295867919922 10892.791015625 215.06053161621094 9974.0966796875 242.0732879638672 8204.7724609375 243.05581665039062 11126.564453125 243.99227905273438 49500.64453125 269.0599365234375 11990.0458984375 270.06787109375 78163.8359375 298.0626525878906 40627.8671875 334.03924560546875 4363920.0 341.74444580078125 6977.6728515625 380.9648132324219 6838.306640625 394.9710693359375 7843.52734375 400.0303039550781 244376.765625 420.03692626953125 178818.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016153766 PEPMASS=225.078496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Win-62005 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(-c2ccncc2)cc2[nH]c(=O)nc-2[nH]1 INCHI=InChI=1S/C12H10N4O/c1-7-9(8-2-4-13-5-3-8)6-10-11(14-7)16-12(17)15-10/h2-6H,1H3,(H2,14,15,16,17) INCHIAUX=MQMTXZJPAGLGFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153766 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153766 SCANS=994 56.96785354614258 2371.577880859375 74.72838592529297 2153.030029296875 81.99947357177734 2145.78515625 87.44026184082031 2393.30078125 88.46900177001953 2667.126708984375 98.9718246459961 9021.5537109375 100.96728515625 3142.27392578125 139.2891387939453 2448.66162109375 155.0487060546875 6772.16259765625 159.0557098388672 3025.9013671875 166.04103088378906 8093.10986328125 170.0725555419922 24909.140625 180.05641174316406 15294.5322265625 180.95310974121094 3028.968017578125 181.0645294189453 11882.1416015625 182.0725555419922 102857.03125 183.04345703125 12386.75 184.05172729492188 51911.296875 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SMILES=CCN1CCC(CC(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C22H26FN3O3/c1-2-25-13-11-16(12-14-25)15-21(17-3-7-19(23)8-4-17)24-22(27)18-5-9-20(10-6-18)26(28)29/h3-10,16,21H,2,11-15H2,1H3,(H,24,27) INCHIAUX=STSQHGMNQPXBLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153798 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153798 SCANS=2011 50.557804107666016 3657.307861328125 52.56753158569336 1474.091552734375 52.907466888427734 1433.16064453125 58.227970123291016 1518.501708984375 61.29939270019531 1929.977783203125 66.03434753417969 3678.490478515625 72.84701538085938 1675.54150390625 81.54438018798828 2926.6142578125 88.4023666381836 1922.82666015625 92.02658081054688 20900.455078125 93.03428649902344 2204.606689453125 95.01385498046875 5229.5185546875 95.03006744384766 21359.919921875 107.33671569824219 1965.2685546875 108.02156829833984 6763.64208984375 118.02976989746094 3072.823486328125 122.02481842041016 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FILENAME=reframe_drugs_neg_P2_D5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Win 58993 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(-c2ccncc2)cc2sc(=O)nc-2[nH]1 INCHI=InChI=1S/C12H9N3OS/c1-7-9(8-2-4-13-5-3-8)6-10-11(14-7)15-12(16)17-10/h2-6H,1H3,(H,14,15,16) INCHIAUX=BYJYDMGTROTBTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153800 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153800 SCANS=1273 57.97493362426758 12723.369140625 67.58606719970703 2611.3662109375 72.97476959228516 3477.155029296875 78.18019104003906 3656.785888671875 87.42544555664062 3253.637939453125 114.70496368408203 3488.361328125 130.52923583984375 3132.699951171875 134.0067138671875 5563.47705078125 141.0460968017578 8224.560546875 146.91342163085938 3693.99462890625 148.0227508544922 3374.704833984375 153.7334442138672 3955.66552734375 161.37646484375 4282.091796875 164.0052947998047 3628.67578125 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_D5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ARSANILIC ACID [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1ccc([As](=O)(O)O)cc1 INCHI=InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11) INCHIAUX=XKNKHVGWJDPIRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153801 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153801 SCANS=148 52.40800476074219 1135.6961669921875 53.375885009765625 1148.39013671875 59.43768310546875 1000.3118286132812 75.14179992675781 1284.8912353515625 84.10467529296875 1050.1109619140625 106.91207122802734 11860.0673828125 122.90717315673828 17369.1484375 123.91441345214844 2202.834228515625 124.92259979248047 2951.664794921875 127.25080108642578 1450.83935546875 185.62020874023438 1340.0751953125 215.96498107910156 22464.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016153802 PEPMASS=401.134116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_D5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Besonprodil [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1 INCHI=InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25) INCHIAUX=FCBQJNCAKZSIAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153802 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153802 SCANS=1927 51.82972717285156 1261.162353515625 56.79660415649414 1288.1844482421875 57.9749641418457 4791.234375 62.73548126220703 1335.572265625 62.91037368774414 1591.31201171875 65.99815368652344 2695.847412109375 67.9640121459961 1493.561279296875 83.990966796875 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55.692222595214844 807.8251342773438 57.62891387939453 862.0243530273438 57.89034652709961 879.74560546875 64.17408752441406 1100.0892333984375 66.03424835205078 1154.114990234375 67.0294418334961 159095.71875 70.74640655517578 887.5140991210938 74.57162475585938 771.7446899414062 74.978271484375 787.5225219726562 75.22368621826172 885.3681030273438 85.40076446533203 849.5609741210938 87.43855285644531 880.7547607421875 100.83204650878906 1107.784912109375 110.035888671875 188854.328125 118.32534790039062 856.7476806640625 118.531982421875 873.9324951171875 END IONS BEGIN IONS TITLE=CCMSLIB00016153805 PEPMASS=319.087298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Eniporide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C14H16N4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16/h3-8H,1-2H3,(H4,15,16,17,19) INCHIAUX=UADMBZFZZOBWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153805 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153805 SCANS=1396 57.96855545043945 1194.6688232421875 63.96175003051758 8613.4501953125 64.67352294921875 1322.448974609375 78.98540496826172 32822.1875 157.30677795410156 1585.140869140625 171.06875610351562 4264.5498046875 195.91683959960938 1385.1004638671875 233.19313049316406 1540.144287109375 234.059814453125 8697.8837890625 234.5320587158203 1462.171142578125 238.89134216308594 1988.6724853515625 277.0653381347656 302547.15625 319.05047607421875 3370.383056640625 319.08740234375 59191.0 327.50128173828125 1711.434814453125 328.6061096191406 1816.0587158203125 END IONS BEGIN IONS TITLE=CCMSLIB00016153806 PEPMASS=241.098446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Isonixin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(NC(=O)c2ccc[nH]c2=O)c(C)ccc1 INCHI=InChI=1S/C14H14N2O2/c1-9-5-3-6-10(2)12(9)16-14(18)11-7-4-8-15-13(11)17/h3-8H,1-2H3,(H,15,17)(H,16,18) INCHIAUX=WJDDCFNFNAHLAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153806 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153806 SCANS=1293 54.570438385009766 21888.1015625 58.89600372314453 22545.619140625 59.01295471191406 280380.28125 64.15628051757812 21667.94140625 66.03411102294922 751338.1875 67.01812744140625 47640.9296875 76.01847839355469 42184.796875 87.43672180175781 27709.052734375 90.42530822753906 22558.880859375 91.02986145019531 22975.32421875 92.0137710571289 207979.265625 94.02950286865234 11274221.0 95.65416717529297 25566.947265625 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INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153807 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153807 SCANS=896 50.375732421875 1350.7474365234375 56.938507080078125 2618.214111328125 59.01624298095703 1326.65283203125 61.969696044921875 1718.9671630859375 63.96176528930664 1573.45556640625 65.01385498046875 6549.8193359375 66.03431701660156 2864.566162109375 67.02936553955078 12338.12109375 71.18685913085938 1386.97412109375 72.90031433105469 1445.029052734375 76.81723022460938 1644.68310546875 77.96500396728516 2758.503173828125 79.98050689697266 1609.597412109375 80.93058013916016 1524.5557861328125 81.0453109741211 2966.90087890625 84.87939453125 1528.828369140625 91.02949523925781 8272.0986328125 91.04254150390625 3767.914794921875 92.02497100830078 61633.5859375 92.68306732177734 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1894.7093505859375 278.14697265625 1603.6470947265625 END IONS BEGIN IONS TITLE=CCMSLIB00016153808 PEPMASS=246.041025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Cgp 13143 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(=O)oc2c1cc(NC(=O)C(=O)O)cc2 INCHI=InChI=1S/C12H9NO5/c1-6-4-10(14)18-9-3-2-7(5-8(6)9)13-11(15)12(16)17/h2-5H,1H3,(H,13,15)(H,16,17) INCHIAUX=XPKFKLSUAKCMOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153808 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153808 SCANS=644 76.22270202636719 1535.9017333984375 114.85943603515625 1336.736083984375 121.15605163574219 1282.0010986328125 127.39232635498047 1537.757568359375 131.0502166748047 27813.59765625 131.0594940185547 1138.376220703125 146.0607452392578 1598.99609375 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PEPMASS=498.289955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=TAUROCHENODEOXYCHOLIC ACID [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=BHTRKEVKTKCXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153814 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153814 SCANS=1213 51.87576675415039 1968.6993408203125 53.55827713012695 1916.6875 64.72781372070312 2128.7001953125 76.44499206542969 2078.368408203125 76.59366607666016 2167.18603515625 79.49845123291016 2737.290283203125 79.50255584716797 2209.69921875 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=candoxatrilat [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25) INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153815 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153815 SCANS=846 72.66290283203125 1591.3870849609375 75.0445327758789 3583.903076171875 89.03797149658203 1892.0606689453125 124.07666015625 13137.94140625 125.06010437011719 4003.625244140625 132.14405822753906 1623.010009765625 142.08737182617188 22674.654296875 153.09217834472656 10757.4140625 154.7577667236328 1556.7725830078125 168.06674194335938 19637.421875 223.28115844726562 1642.6275634765625 278.17620849609375 128327.5703125 302.125732421875 1844.779052734375 304.1544189453125 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SMILES=Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 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=RZEKVGVHFLEQIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153817 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153817 SCANS=2117 50.27755355834961 11977.5537109375 50.635711669921875 7653.04443359375 59.3053092956543 9498.0849609375 61.74372863769531 8250.2353515625 61.96991729736328 219199.171875 63.961734771728516 63976.30859375 64.92581939697266 10098.1826171875 65.01390838623047 9862.177734375 68.99507904052734 2866943.25 77.96491241455078 312325.65625 78.02181243896484 24000.93359375 78.97269439697266 74557.5078125 79.98059844970703 432307.90625 87.99996948242188 128836.0390625 106.05326843261719 13874.818359375 108.00656127929688 41446.71875 115.02979278564453 12591.923828125 126.7270278930664 10952.099609375 129.0458526611328 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153829 SCANS=1422 51.97968292236328 2682.308837890625 55.43825149536133 2513.900146484375 55.86770248413086 1665.5572509765625 56.231075286865234 1424.92529296875 61.8356819152832 1488.7406005859375 65.79021453857422 1424.685302734375 68.96577453613281 1419.5286865234375 72.00835418701172 12381.5302734375 74.51930236816406 2005.212646484375 91.05481719970703 71779.8203125 103.16665649414062 1612.5994873046875 104.91265106201172 1488.8778076171875 118.06592559814453 1657.4935302734375 128.8431396484375 1855.184326171875 135.044921875 8057.0009765625 144.51683044433594 1599.838623046875 147.04505920410156 185611.375 164.0717010498047 201634.265625 166.12364196777344 2631.731201171875 168.1393585205078 164818.875 180.13934326171875 55121.2109375 192.13925170898438 1613.5740966796875 194.154541015625 2923.185546875 212.12904357910156 1804.563232421875 261.99847412109375 1711.127685546875 270.18670654296875 3499.0849609375 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123.08181762695312 2794.1796875 311.2381896972656 5802.52099609375 327.2696533203125 25957.19140625 329.2860412597656 5957.34716796875 343.2647399902344 41469.4453125 345.2801513671875 48426.38671875 347.29754638671875 6258.54638671875 355.2658386230469 16621.0078125 363.2896728515625 4221.6298828125 365.30615234375 11455.2607421875 373.2703552246094 3480.073974609375 389.274658203125 4031.659423828125 391.2856140136719 1334835.125 END IONS BEGIN IONS TITLE=CCMSLIB00016153831 PEPMASS=336.022218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=NXY-059 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)[N+]([O-])=Cc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc1 INCHI=InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19) INCHIAUX=OVTCHWSLKGENKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153831 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153831 SCANS=180 51.775447845458984 1443.5047607421875 52.341060638427734 1360.5596923828125 55.49374771118164 1179.271484375 75.92176055908203 1458.9482421875 77.09636688232422 1283.1295166015625 79.95712280273438 11275.515625 80.96481323242188 7589.27197265625 90.0348129272461 2103.670166015625 91.01883697509766 22049.595703125 98.36764526367188 1508.1209716796875 100.7265853881836 1402.1646728515625 118.03004455566406 28238.955078125 127.15450286865234 2077.406005859375 132.89251708984375 1661.947265625 134.0241241455078 1944.9443359375 135.00921630859375 8357.81640625 153.01963806152344 5553.34716796875 154.98106384277344 3508.09619140625 157.53335571289062 1624.2374267578125 164.78099060058594 1699.535400390625 170.0040740966797 4961.83935546875 179.97720336914062 1712.77099609375 181.99192810058594 16184.3662109375 184.99185180664062 2098.850830078125 185.99957275390625 34418.3671875 197.9868927001953 2463.33544921875 198.95306396484375 3239.38818359375 198.9708709716797 55468.4609375 249.96141052246094 26576.515625 261.9483642578125 20790.884765625 262.9326171875 68588.1171875 279.9593200683594 93607.4375 281.9515380859375 9937.392578125 326.0894470214844 1920.348876953125 336.02191162109375 57598.80859375 END IONS BEGIN IONS TITLE=CCMSLIB00016153832 PEPMASS=251.108665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=cimetidine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153832 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153832 SCANS=873 50.734615325927734 1097.643798828125 55.02925109863281 13144.01171875 70.23204803466797 1340.5406494140625 86.16397857666016 1214.5457763671875 92.44307708740234 1235.00244140625 94.31155395507812 1394.595458984375 97.05168151855469 312004.9375 107.31507110595703 1366.19677734375 108.03581237792969 1203.90185546875 123.06761932373047 10488.419921875 133.6006317138672 1289.8515625 136.1282196044922 1383.9091796875 150.67320251464844 1658.8192138671875 157.05528259277344 134851.375 161.05422973632812 1253.3922119140625 199.02713012695312 1340.8675537109375 END IONS BEGIN IONS TITLE=CCMSLIB00016153833 PEPMASS=324.05246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=150493-34-8 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H11ClF3N3/c16-11-4-1-9(2-5-11)8-22-13-6-3-10(15(17,18)19)7-12(13)21-14(22)20/h1-7H,8H2,(H2,20,21) INCHIAUX=GXQCVUZORDAARJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153833 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153833 SCANS=2018 52.77569580078125 1366.60498046875 62.558433532714844 2280.393798828125 63.08317565917969 1566.1593017578125 66.8768310546875 1568.8392333984375 73.20921325683594 3178.73095703125 77.78916931152344 1655.905517578125 83.7393798828125 1829.641357421875 88.00640106201172 3642.841064453125 104.00138092041016 1572.5802001953125 112.00662231445312 13002.5888671875 129.03302001953125 5561.6201171875 132.0124969482422 1860.171142578125 134.54684448242188 2086.53564453125 139.01763916015625 6054.63525390625 152.0190887451172 12103.1875 158.01519775390625 4253.0205078125 159.02365112304688 15703.4013671875 162.01092529296875 2279.9794921875 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INCHI=InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36) INCHIAUX=LPUDGHQMOAHMMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153834 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153834 SCANS=736 51.032752990722656 1614.5062255859375 51.24560546875 1595.9725341796875 56.704010009765625 2080.52294921875 60.1812744140625 1805.51025390625 63.96182632446289 33064.078125 66.2213134765625 1977.0963134765625 72.00874328613281 2829.291748046875 72.67332458496094 1902.1536865234375 78.98544311523438 102166.5703125 80.26974487304688 1943.4151611328125 83.07157897949219 2018.888671875 87.43173217773438 2090.847900390625 93.0345230102539 3298.009765625 93.99636840820312 5896.69482421875 94.02961730957031 8318.486328125 95.44954681396484 1989.9959716796875 107.0501480102539 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FILENAME=reframe_drugs_neg_P1_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL25709709 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cocc2)c1 INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-8-20-15-9-13(3-4-14(15)17)18-16(21)12-6-7-19-10-12/h3-7,9-10H,8H2,1-2H3,(H,18,21) INCHIAUX=HVFFXNZVPZNDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153835 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153835 SCANS=2366 51.08295440673828 27665.6796875 51.15813446044922 23088.923828125 55.80397415161133 25561.931640625 57.974971771240234 313325.1875 58.97685623168945 32389.65625 62.620574951171875 88754.2109375 72.75847625732422 32238.30859375 77.14236450195312 30672.3203125 93.9881591796875 182062.25 111.21611785888672 27212.208984375 119.23509979248047 29557.908203125 138.95086669921875 32425.123046875 158.00726318359375 49886.203125 159.01504516601562 422369.3125 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=probenecid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) INCHIAUX=DBABZHXKTCFAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153836 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153836 SCANS=1237 52.81389236450195 5322.82275390625 53.41325759887695 6423.57177734375 58.68103790283203 6186.478515625 60.98749923706055 6870.5986328125 60.992462158203125 91174.046875 63.02348709106445 12529.9130859375 63.961822509765625 2032468.0 64.07750701904297 5304.45263671875 64.96965789794922 1797057.375 77.03933715820312 6802.49951171875 78.34357452392578 6542.23291015625 79.01853942871094 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NAME=SEZOLAMIDE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)CNC1CCS(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17) INCHIAUX=JFLUCCKXAYBETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153837 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153837 SCANS=1429 55.39681625366211 1461.7760009765625 56.97963333129883 1830.236328125 63.961830139160156 33120.76171875 64.17132568359375 1712.5052490234375 65.9624252319336 1658.4932861328125 66.87113952636719 1627.03369140625 74.43948364257812 1439.808837890625 77.96505737304688 617911.1875 79.98079681396484 5925.1357421875 80.98005676269531 35767.4921875 82.99565124511719 6104.13134765625 90.98587036132812 1855.5279541015625 94.7511215209961 1603.358154296875 95.99117279052734 27304.220703125 106.5938491821289 1496.07275390625 106.8529052734375 1609.489501953125 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL3126865 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C12H15IN4O4/c1-4-15-10(14)7-5(13)2-17(11(7)16-4)12-9(20)8(19)6(3-18)21-12/h2,6,8-9,12,18-20H,3H2,1H3,(H2,14,15,16) INCHIAUX=SHBDPJFAMJHMOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153879 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153879 SCANS=989 60.81535339355469 2498.658203125 63.54951095581055 1989.5714111328125 78.35680389404297 2293.20751953125 79.52283477783203 2302.87744140625 83.24565887451172 2411.36474609375 103.06280517578125 2364.05517578125 116.09040069580078 3135.41259765625 116.09722900390625 3500.1689453125 117.52144622802734 2026.26123046875 126.90507507324219 1629160.75 131.0360565185547 3215.81689453125 132.19187927246094 2365.569580078125 143.86207580566406 2515.262939453125 145.60055541992188 2285.70654296875 146.06021118164062 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[M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1 INCHI=InChI=1S/C17H18N4O2S/c1-10(22)17-20-14-8-19-13-5-7-24-16(13)15(14)21(17)11-2-3-12(4-6-18)23-9-11/h5,7-8,10-12,22H,2-4,9H2,1H3 INCHIAUX=YMFIMTJNSGCVCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153895 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153895 SCANS=1263 76.46229553222656 1495.251220703125 123.48656463623047 1362.280517578125 174.01312255859375 26700.861328125 218.03936767578125 42471.49609375 229.4693603515625 1504.6856689453125 265.748046875 1600.6365966796875 END IONS BEGIN IONS TITLE=CCMSLIB00016153896 PEPMASS=290.089712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=TOYOCAMYCIN [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao 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TITLE=CCMSLIB00016153917 PEPMASS=319.068352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Encenicline [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NC1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20) INCHIAUX=SSRDSYXGYPJKRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153917 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153917 SCANS=3353 50.925453186035156 1108.579345703125 57.64645004272461 1286.395751953125 75.53126525878906 1459.4814453125 111.63629913330078 1533.7449951171875 130.99609375 11692.265625 134.5022430419922 1368.793212890625 136.4535675048828 1377.0921630859375 137.4173583984375 1389.93408203125 146.65234375 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NAME=cilostazol [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 INCHI=InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) INCHIAUX=RRGUKTPIGVIEKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153957 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153957 SCANS=1695 58.3492431640625 1623.5712890625 69.15906524658203 1580.60888671875 89.8685073852539 2128.286865234375 89.87338256835938 3507.64208984375 123.09321594238281 5342.1689453125 132.04566955566406 24208.18359375 133.01734924316406 11222.759765625 133.05345153808594 92963.984375 146.0250244140625 5017.21435546875 160.0406951904297 26555.478515625 161.0484161376953 1932055.875 162.05601501464844 22540.322265625 162.5415802001953 1890.557861328125 163.96420288085938 2471.54833984375 188.0973663330078 2377.005615234375 193.94036865234375 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DATACOLLECTOR=Nina Zhao SMILES=Cc1c(C#Cc2cc3ccccc3nc2)cc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1 INCHI=InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33) INCHIAUX=ZQOBVMHBVWNVBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153970 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153970 SCANS=2079 56.51361083984375 4400.5478515625 84.50544738769531 5805.03271484375 125.01658630371094 5910.46728515625 146.04856872558594 694908.0625 147.0559539794922 24461.634765625 147.2246551513672 5810.06787109375 152.05093383789062 27455.56640625 161.93002319335938 5927.18701171875 209.01161193847656 11299.181640625 242.1001739501953 7167.91943359375 254.0975799560547 27183.798828125 259.73681640625 7919.27197265625 282.1040344238281 34509.10546875 285.103271484375 21667.71484375 326.09375 441117.09375 345.11651611328125 31145.826171875 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153973 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153973 SCANS=2257 51.19908905029297 1245.04736328125 51.543861389160156 1316.265869140625 57.03390121459961 10707.880859375 57.6574821472168 1465.96923828125 59.013179779052734 176203.453125 119.2834243774414 1522.561279296875 162.2430419921875 1576.151123046875 211.30780029296875 1613.2493896484375 247.29977416992188 1691.235595703125 295.5459899902344 1787.36083984375 297.1860656738281 6105.8046875 299.2013244628906 8800.8466796875 309.1863098144531 30374.431640625 325.217529296875 97304.2265625 327.19708251953125 51873.734375 336.2616271972656 5090.43408203125 343.23162841796875 3240.44287109375 365.2005615234375 2088.553466796875 383.36541748046875 1763.68212890625 385.2388000488281 140903.234375 385.290283203125 5370.77392578125 END IONS BEGIN IONS TITLE=CCMSLIB00016153974 PEPMASS=255.066458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) INCHIAUX=DJWYOLJPSHDSAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016153980 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016153980 SCANS=977 56.08943557739258 3061.9990234375 58.02883529663086 26740.87890625 59.897029876708984 3638.780029296875 64.95177459716797 16980.1015625 69.02930450439453 7584.95751953125 70.02906036376953 160974.3125 71.01306915283203 32800.8203125 71.04946899414062 414174.8125 71.99066925048828 8367.580078125 72.00849914550781 16392.623046875 73.99980926513672 3817.246337890625 74.0062255859375 96666.4296875 75.1397705078125 3735.51123046875 82.0291748046875 59332.9765625 82.15335083007812 3537.60693359375 87.05584716796875 97999.5078125 94.02957916259766 6798.58740234375 98.0609130859375 8920.6435546875 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88027.9921875 301.1160583496094 1251473.75 365.0396728515625 27411.638671875 365.0777282714844 2096930.75 385.0841979980469 13950334.0 END IONS BEGIN IONS TITLE=CCMSLIB00016154021 PEPMASS=369.997829 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_G5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Batabulin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 INCHI=InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3 INCHIAUX=ROZCIVXTLACYNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154021 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154021 SCANS=1955 50.60256576538086 22528.109375 52.64102554321289 22203.958984375 63.83815383911133 23810.537109375 68.35779571533203 22617.236328125 76.01885986328125 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_G5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28) INCHIAUX=WWOFWXXAFDTFAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154026 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154026 SCANS=1239 51.67761993408203 1349.7509765625 86.78843688964844 1657.939697265625 87.44488525390625 2069.623046875 89.0382080078125 1977.4468994140625 91.05490112304688 125825.96875 94.04088592529297 4259.623046875 95.43882751464844 1797.7899169921875 106.02855682373047 7892.39501953125 107.01241302490234 2812.035888671875 107.03602600097656 4627.65869140625 108.02005767822266 7609.40283203125 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INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154028 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154028 SCANS=2516 53.419944763183594 1654.7724609375 54.338714599609375 1640.6502685546875 57.254432678222656 1687.648193359375 59.66257858276367 1749.2906494140625 63.961669921875 32315.072265625 65.92219543457031 2829.921630859375 79.9808120727539 4855.625 92.05023956298828 75855.7734375 93.03427124023438 78581.125 104.30479431152344 2484.48681640625 136.01983642578125 2561.1796875 141.00161743164062 83421.9453125 156.01260375976562 174151.203125 156.9964141845703 10135.998046875 157.1387481689453 2819.9765625 181.992431640625 3489.853515625 202.05490112304688 14044.1328125 203.06246948242188 5255.7734375 213.04750061035156 2839.649658203125 215.0636749267578 11844.4970703125 215.08177185058594 2169.55126953125 227.06314086914062 41622.41015625 241.0782928466797 11388.455078125 252.0579833984375 5331.91796875 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INCHI=InChI=1S/C27H26N2O8S/c1-15-4-8-18(9-5-15)25(32)34-14-20-22(37-26(33)19-10-6-16(2)7-11-19)23(35-17(3)30)24(36-20)29-13-12-21(31)28-27(29)38/h4-13,20,22-24H,14H2,1-3H3,(H,28,31,38) INCHIAUX=PMFZESFCGSFNDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154029 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154029 SCANS=2187 50.21970748901367 1836.6243896484375 53.84040451049805 1781.170166015625 56.962745666503906 2858.4033203125 56.96514129638672 4120.0595703125 57.9750862121582 2044976.875 59.01322937011719 1467535.125 60.080528259277344 4956.14697265625 61.17484664916992 2059.535400390625 66.23638916015625 2448.627197265625 70.9351577758789 1887.006591796875 73.37521362304688 2198.22998046875 79.090087890625 2389.177978515625 81.01349639892578 2314.79443359375 90.63343048095703 2059.322998046875 91.05518341064453 41300.4453125 114.75402069091797 2591.411865234375 135.0453643798828 576807.1875 206.76268005371094 2527.350830078125 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1650.6417236328125 165.0670166015625 79055.984375 173.03553771972656 5748.4130859375 174.04348754882812 44743.91015625 175.05133056640625 315638.25 178.03831481933594 6217.4951171875 189.03164672851562 2079.364990234375 191.046630859375 18860.322265625 193.0619354248047 856626.0625 205.06150817871094 3679.439208984375 223.07110595703125 2548.971435546875 292.28179931640625 1639.02734375 END IONS BEGIN IONS TITLE=CCMSLIB00016154031 PEPMASS=243.073671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_G5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(=O)c1nn(C2OC(CO)C(O)C2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16) INCHIAUX=IWUCXVSUMQZMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154031 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154031 SCANS=189 52.14759063720703 933.3369750976562 52.87737274169922 1064.83740234375 54.565948486328125 994.3362426757812 62.463680267333984 1027.852294921875 66.67449951171875 1091.2645263671875 68.02484893798828 16153.5556640625 82.0293960571289 2623.274658203125 83.46954345703125 1136.6031494140625 95.9517593383789 1102.2186279296875 110.02472686767578 15262.6650390625 110.7739028930664 1413.6297607421875 111.01924133300781 4024.84130859375 111.03124237060547 140848.875 122.02506256103516 1342.4827880859375 137.06060791015625 1608.0755615234375 140.03514099121094 1674.6702880859375 152.03541564941406 1491.9462890625 153.03042602539062 1816.968994140625 162.63308715820312 1317.966796875 200.0567626953125 4980.89111328125 243.0629425048828 3771.058349609375 243.087646484375 2328.17529296875 END IONS BEGIN IONS TITLE=CCMSLIB00016154032 PEPMASS=246.035558 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154035 SCANS=1766 65.03898620605469 75182.265625 68.99517822265625 2978829.75 75.98140716552734 7368.42919921875 78.9628677368164 9576.3212890625 85.03323364257812 6786.380859375 93.75003814697266 7797.30078125 93.78351593017578 6798.447265625 105.18719482421875 7293.40283203125 106.00975036621094 25007.87109375 113.99885559082031 11170.9912109375 120.6550521850586 7819.0791015625 128.03184509277344 1670523.125 133.0203857421875 15823.3349609375 133.10804748535156 7381.29443359375 134.0047607421875 120032.2109375 136.0003204345703 36367.96484375 138.01632690429688 14511.8193359375 151.01173400878906 13524.029296875 154.01104736328125 1155973.5 177.04611206054688 19341.849609375 178.0286407470703 47006.609375 179.00637817382812 343412.4375 187.030517578125 8964.1591796875 191.04104614257812 9275.318359375 196.98390197753906 9536.80859375 197.9999542236328 8597.404296875 202.04742431640625 10269.0634765625 204.00807189941406 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SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154036 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154036 SCANS=1040 52.04738235473633 1284.52880859375 55.768009185791016 1412.0797119140625 61.34400939941406 1536.89794921875 69.43643951416016 1301.211181640625 72.50062561035156 1569.4073486328125 87.44348907470703 1859.8516845703125 97.03864288330078 1711.8223876953125 113.9990234375 42665.7109375 145.98829650878906 3003.046142578125 157.0538330078125 289290.96875 195.08238220214844 2260.56494140625 299.1549072265625 3844.623779296875 356.18243408203125 1942.5677490234375 363.1392517089844 8089.45458984375 391.1440734863281 26546.779296875 435.13360595703125 3346.44775390625 END IONS BEGIN IONS TITLE=CCMSLIB00016154037 PEPMASS=583.400584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Bevirimat [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41) INCHIAUX=YJEJKUQEXFSVCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154037 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154037 SCANS=2711 55.39234161376953 1753.76904296875 56.68524169921875 1746.0927734375 58.1153450012207 1765.64111328125 61.81007766723633 1704.7452392578125 83.04995727539062 65839.2109375 87.84553527832031 1782.1300048828125 101.06087493896484 3818.281982421875 112.0165023803711 3330.314208984375 112.50167083740234 1791.132080078125 127.040283203125 207860.796875 145.0507049560547 2190.488037109375 201.06588745117188 2162.144287109375 301.74169921875 2564.40673828125 336.351806640625 2225.786865234375 374.58917236328125 2474.96533203125 384.4279479980469 2882.099853515625 437.3429870605469 9032.03515625 455.3533935546875 119352.96875 580.1465454101562 2651.153564453125 583.400634765625 443235.3125 610.4934692382812 2546.18701171875 END IONS BEGIN IONS TITLE=CCMSLIB00016154038 PEPMASS=564.136351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Scriptene [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O INCHI=InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32) INCHIAUX=XURFYCWNUGWGDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154038 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154038 SCANS=747 57.96635818481445 1806.8739013671875 65.01387786865234 2012.9869384765625 66.72028350830078 1993.5855712890625 75.73860168457031 1962.3348388671875 78.9586181640625 128694.390625 92.02523803710938 30170.93359375 96.96939849853516 16424.23046875 112.33658599853516 1996.2672119140625 125.03569793701172 42287.87890625 135.0312957763672 194354.0625 137.00094604492188 2571.722900390625 176.9960174560547 4002.330322265625 179.01153564453125 83248.640625 274.0492248535156 4401.7392578125 303.0401611328125 4722.8828125 315.0503234863281 24815.359375 410.0922546386719 2366.354248046875 428.097412109375 4636.76513671875 521.1220703125 3537.34033203125 564.1362915039062 40971.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016154039 PEPMASS=463.220241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(CC)C(=O)OC1C(CO)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(CC)CC INCHI=InChI=1S/C22H32N4O7/c1-5-13(6-2)19(28)31-17-15(11-27)33-22(12-23,26-10-9-16(24)25-21(26)30)18(17)32-20(29)14(7-3)8-4/h9-10,13-15,17-18,27H,5-8,11H2,1-4H3,(H2,24,25,30) INCHIAUX=VMEUCGKZNXKUNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154039 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154039 SCANS=1852 50.00293731689453 6090.13134765625 65.01403045654297 97031.8828125 65.01753234863281 5258.3896484375 65.99822998046875 16557.064453125 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107.0322036743164 6814.53076171875 108.04566955566406 24699.45703125 109.01701354980469 11141.14453125 110.02474975585938 32477.296875 110.03611755371094 40151.99609375 111.0090560913086 34748.50390625 114.24724578857422 4525.3759765625 115.07665252685547 2588546.5 117.04598999023438 17589.853515625 119.02511596679688 24327.75 121.04084777832031 95332.2109375 121.0491714477539 7134.76611328125 122.02519226074219 12451.15234375 122.03710174560547 5269.10498046875 123.05657196044922 12166.693359375 124.04058837890625 13705.697265625 125.97532653808594 4796.93017578125 126.02001190185547 11348.5322265625 131.02529907226562 95363.21875 133.04098510742188 56107.1875 134.02505493164062 25558.748046875 135.05702209472656 7428.10205078125 137.0358428955078 102429.4296875 137.09754943847656 6735.80615234375 138.0199737548828 18212.8515625 138.09259033203125 437726.21875 139.0277099609375 37978.640625 140.38351440429688 5120.9482421875 149.03578186035156 34223.55078125 150.03102111816406 21874.953125 151.052001953125 10852.482421875 152.03546142578125 124848.2421875 161.0358123779297 125559.2421875 162.0611572265625 4895.3388671875 163.0876007080078 18344.796875 165.10330200195312 48288.75 177.10369873046875 24808.810546875 179.0464324951172 1507966.125 188.0463104248047 21912.64453125 192.0420379638672 10854.15234375 192.10107421875 5916.51318359375 203.1186981201172 10471.39453125 204.04159545898438 18265.419921875 205.09738159179688 6675.26611328125 206.11981201171875 8141.38134765625 208.10964965820312 55158.47265625 209.0812225341797 4971.53564453125 215.1194305419922 8614.0859375 219.11434936523438 69499.4140625 220.1098175048828 43257.14453125 221.09303283691406 6178.7587890625 222.05250549316406 27397.076171875 233.12974548339844 76296.140625 246.12445068359375 7972.37890625 247.10865783691406 29249.990234375 248.1045684814453 28767.46875 250.1087188720703 216632.25 259.1094665527344 27712.6328125 260.1060485839844 5346.04345703125 276.135009765625 9735.1484375 277.1195068359375 971641.75 290.1144714355469 28690.640625 320.1249694824219 12938.419921875 461.1561279296875 5107.16015625 END IONS BEGIN IONS TITLE=CCMSLIB00016154040 PEPMASS=673.093065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="3'-Guanylic acid, adenylyl-(3'?5')-, cyclic nucleotide" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC3COP(=O)(O)OC4C(COP(=O)(O)OC1C3O)OC(n1cnc3c(N)ncnc31)C4O)cn2 INCHI=InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33) INCHIAUX=XRILCFTWUCUKJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154040 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154040 SCANS=148 50.72965621948242 1794.326416015625 64.51713562011719 1894.121337890625 78.95862579345703 32681.36328125 82.59374237060547 1936.936767578125 87.3527603149414 2268.63330078125 96.96949005126953 5789.05029296875 133.01568603515625 3183.5068359375 134.04762268066406 17110.1171875 150.04212951660156 11078.9912109375 158.92446899414062 2510.072021484375 174.97982788085938 2519.55712890625 211.00115966796875 3420.25146484375 246.5943603515625 2534.0419921875 279.0806884765625 2343.40478515625 328.0454406738281 3783.560791015625 344.0407409667969 9922.767578125 673.0894775390625 6805.2646484375 END IONS BEGIN IONS TITLE=CCMSLIB00016154041 PEPMASS=451.235383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Bofutrelvir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=CC(CC1CCNC1=O)NC(=O)C(CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1 INCHI=InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33) INCHIAUX=HPKJGHVHQWJOOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154041 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154041 SCANS=1721 55.591915130615234 1398.9315185546875 68.0135269165039 2501.754638671875 70.0291976928711 4063.33544921875 76.59033203125 1714.0025634765625 80.69863891601562 1617.179443359375 82.0293197631836 2375.1318359375 84.00865173339844 8023.6591796875 84.04517364501953 8205.9716796875 98.0248031616211 4137.2734375 112.02781677246094 1702.4300537109375 116.05055236816406 95664.359375 119.01053619384766 1635.6822509765625 129.0592498779297 3854.6728515625 130.0660858154297 1962.5299072265625 132.4279022216797 1963.1268310546875 141.0458221435547 16983.53125 150.96923828125 1875.9779052734375 154.05360412597656 1873.6419677734375 155.06182861328125 2295.59130859375 155.0825958251953 9132.775390625 159.0562744140625 29801.6640625 160.04029846191406 12725.4794921875 161.04884338378906 3082.10498046875 170.1190643310547 6153.57080078125 171.05581665039062 3186.203369140625 173.072265625 14544.10546875 183.05697631835938 6090.3447265625 198.04356384277344 48740.23046875 199.05140686035156 3627.185302734375 201.0671844482422 84307.59375 210.06768798828125 3730.66650390625 211.07479858398438 5618.3154296875 226.07427978515625 2991.884765625 233.41954040527344 1847.10009765625 237.12388610839844 12096.990234375 251.15536499023438 18005.208984375 267.1500244140625 19908.966796875 269.1663513183594 5966.24365234375 295.1453552246094 118426.15625 298.12005615234375 9301.22265625 308.176513671875 3796.873046875 323.1758728027344 6126.9794921875 326.1878967285156 5610.92138671875 336.17181396484375 5211.68408203125 354.18267822265625 188748.625 366.18218994140625 2943.275634765625 451.23541259765625 157675.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016154042 PEPMASS=873.264515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=MIK665 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2c3c(-c4c(C)c(Cl)c(OCCN5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)sc3ncn2)C(=O)O)n1 INCHI=InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57) INCHIAUX=PKYIMGFMRFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154042 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154042 SCANS=1950 64.00814056396484 2671.34619140625 69.60905456542969 2293.086669921875 83.40728759765625 2639.51806640625 119.45521545410156 2441.225341796875 192.52455139160156 3305.8017578125 356.0717468261719 3077.097412109375 382.4156188964844 3240.60595703125 384.015625 11977.30078125 387.47833251953125 2797.607421875 511.13775634765625 249707.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016154043 PEPMASS=584.215515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL140521 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C#CCC(C(=O)NC(C=CC(=O)OCc1ccccc1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C31H31N5O7/c1-3-8-26(36-16-7-11-24(31(36)41)34-29(39)25-17-20(2)43-35-25)30(40)33-23(18-22-14-15-32-28(22)38)12-13-27(37)42-19-21-9-5-4-6-10-21/h1,4-7,9-13,16-17,22-23,26H,8,14-15,18-19H2,2H3,(H,32,38)(H,33,40)(H,34,39) INCHIAUX=OAMLXQDGOIMGAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154043 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154043 SCANS=1841 54.326629638671875 2297.011474609375 55.063316345214844 2783.239013671875 58.81546401977539 2643.01171875 59.08485412597656 2305.544921875 63.10558319091797 1907.3477783203125 64.01880645751953 11086.7421875 64.85384368896484 2430.17822265625 65.99806213378906 10772.2470703125 81.17008972167969 2057.50537109375 82.02962493896484 3205662.25 84.04541015625 2917.6806640625 89.18226623535156 3156.29150390625 94.02977752685547 3306.00244140625 117.92925262451172 3013.80224609375 135.02020263671875 583891.625 160.040771484375 7717.1630859375 179.0830535888672 3882.41259765625 213.10385131835938 23522.060546875 218.0572509765625 234981.03125 257.094482421875 9144.05859375 285.49395751953125 2485.119384765625 334.7675476074219 3150.65478515625 597.1234130859375 3410.595947265625 END IONS BEGIN IONS TITLE=CCMSLIB00016154044 PEPMASS=397.151942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Camostat [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154044 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154044 SCANS=1649 53.17387008666992 1193.6644287109375 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IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C INCHI=InChI=1S/C29H34F3N5O5S/c1-13(2)20(36-27(42)29(30,31)32)26(41)37-12-15-19(28(15,3)4)21(37)24(40)34-17(11-14-9-10-33-23(14)39)22(38)25-35-16-7-5-6-8-18(16)43-25/h5-8,13-15,17,19-21H,9-12H2,1-4H3,(H,33,39)(H,34,40)(H,36,42) INCHIAUX=DVGBCHDWXHKMEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154045 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154045 SCANS=2005 58.82280731201172 1910.703369140625 65.40373992919922 1594.8387451171875 68.99523162841797 6851.67431640625 79.31009674072266 1664.7974853515625 100.96788787841797 2686.973388671875 122.96879577636719 2071.043701171875 134.0071258544922 56300.125 134.79476928710938 2527.977783203125 141.06703186035156 5417.2314453125 193.09742736816406 2353.258056640625 194.0431365966797 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INCHI=InChI=1S/C25H34N4O6/c1-14(2)10-19(29-25(33)20-12-16-17(27-20)6-5-7-22(16)35-4)24(32)28-18(21(30)13-34-3)11-15-8-9-26-23(15)31/h5-7,12,14-15,18-19,27H,8-11,13H2,1-4H3,(H,26,31)(H,28,32)(H,29,33) INCHIAUX=DDBOBUWAMRFUJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154046 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154046 SCANS=1546 50.34459686279297 1651.6414794921875 59.47346878051758 1592.8443603515625 64.28436279296875 1782.612548828125 69.75424194335938 1896.3016357421875 70.02938079833984 10508.8115234375 71.01310729980469 1966.656005859375 84.04505157470703 2957.182861328125 85.0166015625 2375.0068359375 94.72148132324219 1912.98046875 96.00872039794922 2758.94091796875 98.0245132446289 5304.4248046875 99.03260803222656 2150.50537109375 110.02449035644531 6437.35107421875 116.90628814697266 1936.2120361328125 125.07212829589844 4361.43701171875 130.08737182617188 2209.460693359375 131.03762817382812 56657.328125 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=GSK2292767 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(NS(C)(=O)=O)cc(-c2cc(-c3ncc(CN4CC(C)OC(C)C4)o3)c3cn[nH]c3c2)cn1 INCHI=InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28) INCHIAUX=NLUPPCTVKHDVIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154047 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154047 SCANS=1526 53.002403259277344 1827.3399658203125 53.51688003540039 1476.5489501953125 56.15706253051758 1663.7943115234375 58.564395904541016 1713.535400390625 63.9618034362793 16477.744140625 64.92695617675781 1816.689208984375 69.41322326660156 1898.5927734375 74.2836685180664 1711.880859375 76.96975708007812 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FILENAME=reframe_drugs_neg_P3_F6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Inosinic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1nc[nH]c2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) INCHIAUX=GRSZFWQUAKGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154048 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154048 SCANS=152 67.41012573242188 1456.9837646484375 78.95844268798828 186337.40625 81.71940612792969 1312.2440185546875 82.71890258789062 1325.7142333984375 87.44367980957031 1505.1326904296875 91.71500396728516 1433.8048095703125 92.02535247802734 7091.93896484375 96.96932220458984 80140.0 107.03623962402344 3300.027587890625 133.01617431640625 1525.5667724609375 134.04727172851562 45093.06640625 135.03126525878906 34181.046875 138.98020935058594 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INCHI=InChI=1S/C18H23N3O7/c1-16(2,3)14(23)25-8-10-12-13(28-17(4,5)27-12)18(9-19,26-10)21-7-6-11(22)20-15(21)24/h6-7,10,12-13H,8H2,1-5H3,(H,20,22,24) INCHIAUX=VFWUIZBHHDTEHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154049 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154049 SCANS=1570 51.09050750732422 4563.6298828125 55.50413513183594 5470.9892578125 56.225791931152344 4186.18408203125 60.999549865722656 6139.26123046875 65.34471893310547 5239.05712890625 65.99475860595703 5898.30712890625 65.99765014648438 34592.23828125 68.01346588134766 6152.1689453125 68.9977798461914 5505.021484375 84.89863586425781 5060.75830078125 90.03419494628906 7237.294921875 90.8275375366211 5366.79736328125 96.00880432128906 12305.962890625 101.06053924560547 10012702.0 106.02976989746094 31815.5234375 109.01673889160156 6917.84375 110.02491760253906 32624.26171875 115.6251220703125 6102.13330078125 118.02969360351562 67683.25 120.83137512207031 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154068 SCANS=1672 53.76884078979492 6676.203125 65.3356704711914 6525.32373046875 76.7719497680664 6843.453125 87.44084167480469 6642.0869140625 92.5544204711914 6273.95263671875 94.56693267822266 6409.7275390625 152.0665740966797 7836.58740234375 169.05130004882812 14831.2529296875 183.08006286621094 8311.9248046875 198.1034393310547 11842.5478515625 245.0606689453125 13352.662109375 261.0912780761719 6501499.0 305.0813293457031 199642.015625 319.5025634765625 7707.48193359375 386.17852783203125 8111.265625 428.185546875 133405.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016154069 PEPMASS=346.141053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=AKOS037480294 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3 INCHIAUX=LHXGKSCZZGJQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154069 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154069 SCANS=1081 65.0136489868164 1927.4625244140625 67.02600860595703 2728.925537109375 67.02953338623047 55104.5859375 69.44099426269531 1584.1788330078125 70.2060546875 1364.54248046875 76.31132507324219 1652.1953125 85.20938873291016 1972.066162109375 95.02485656738281 482965.40625 105.22016143798828 1576.9332275390625 122.0362319946289 2323.174072265625 181.90591430664062 1843.167724609375 183.05715942382812 2937.375732421875 199.07516479492188 12792.7705078125 214.0987091064453 994492.375 282.5882568359375 1989.855224609375 342.3345642089844 2007.2220458984375 END IONS BEGIN IONS TITLE=CCMSLIB00016154070 PEPMASS=250.094815 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Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2[nH]cnc2nc(F)n1 INCHI=InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) INCHIAUX=WKMPTBDYDNUJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154074 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154074 SCANS=448 50.669551849365234 4191.13330078125 53.555809020996094 4733.625 53.55839538574219 4014.259033203125 57.977603912353516 4332.3564453125 66.00899505615234 497757.59375 67.41468048095703 4581.60546875 78.00921630859375 25003.958984375 81.66437530517578 5630.79296875 87.43550872802734 4744.8271484375 88.99117279052734 5160.29833984375 95.60600280761719 4912.61376953125 105.01385498046875 8840.0537109375 105.02047729492188 100064.2734375 113.29906463623047 4865.04248046875 118.56005859375 4734.91259765625 124.01405334472656 5991.3154296875 132.03150939941406 1806761.75 132.4692840576172 5232.11962890625 152.03775024414062 5350112.0 153.04202270507812 26163.498046875 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2095720.25 344.17822265625 28703.419921875 356.1305847167969 4700557.0 END IONS BEGIN IONS TITLE=CCMSLIB00016154090 PEPMASS=587.176829 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=etoposide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3 INCHIAUX=VJJPUSNTGOMMGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154090 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154090 SCANS=1357 55.01805114746094 3897.13134765625 57.03390884399414 2059.581298828125 59.0130500793457 4385.19677734375 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24605.283203125 397.1289367675781 2536.234375 582.4337158203125 2272.12841796875 END IONS BEGIN IONS TITLE=CCMSLIB00016154091 PEPMASS=263.977966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Bropirimine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1 INCHI=InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15) INCHIAUX=CIUUIPMOFZIWIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154091 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154091 SCANS=1186 56.00496292114258 5367.81689453125 75.4925765991211 5948.28564453125 78.91841125488281 2599146.25 81.31105041503906 6028.845703125 91.27323913574219 6102.443359375 92.40399169921875 6017.69580078125 95.7755355834961 5829.599609375 117.92975616455078 18638.572265625 118.91368103027344 25775.330078125 128.43869018554688 6247.49755859375 141.04580688476562 254906.1875 160.9359893798828 43862.4296875 184.05223083496094 37567.1875 195.97657775878906 6959.8154296875 220.9719696044922 466716.375 263.97784423828125 3201429.0 END IONS BEGIN IONS TITLE=CCMSLIB00016154092 PEPMASS=494.150725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="Sulfamide, N-[(2S)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(CC1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1ncc(-c3cn(C)nc3)cc1c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3 INCHIAUX=JGEBLDKNWBUGRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154092 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154092 SCANS=1659 66.9500732421875 5913.15771484375 83.44131469726562 4554.61376953125 102.02720642089844 2528.40087890625 146.6936798095703 3003.855224609375 148.36671447753906 2702.819580078125 167.65087890625 4894.48486328125 167.66429138183594 6104.08544921875 176.48748779296875 2896.9111328125 183.80979919433594 2680.67822265625 192.29623413085938 3703.9619140625 257.0608215332031 5447.1123046875 259.07452392578125 10149.8095703125 274.0978698730469 13850.7724609375 284.0721130371094 2762.541259765625 285.07861328125 13452.73046875 286.0866394042969 23198.51171875 296.22467041015625 3186.984130859375 299.0938415527344 161465.078125 300.10174560546875 807826.0 301.1094970703125 154473.9375 301.1445007324219 5026.1181640625 365.07110595703125 6665.63720703125 368.1523132324219 6898.5009765625 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94.72753143310547 7117.6611328125 106.06668853759766 7110.33203125 117.04576110839844 19842.09375 117.49954223632812 9514.34375 117.506591796875 9160.16015625 118.02967071533203 20061.205078125 122.02445220947266 15114.541015625 123.05186462402344 6928.38623046875 124.66849517822266 6107.4892578125 133.05282592773438 68503.0078125 134.02508544921875 8205.4873046875 134.04876708984375 47429.48046875 134.06106567382812 470156.71875 135.05636596679688 370104.28125 136.0397491455078 9363.4287109375 139.0829620361328 7413.55078125 159.0563507080078 9412.166015625 161.03591918945312 15968.8828125 161.0478057861328 7678.06591796875 177.0669403076172 397434.84375 191.11904907226562 589627.6875 192.10244750976562 11886.298828125 217.09857177734375 22794.384765625 233.12966918945312 6506656.5 241.57823181152344 7530.62744140625 END IONS BEGIN IONS TITLE=CCMSLIB00016154094 PEPMASS=252.045102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=sulfamethoxazole [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao 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=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154094 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154094 SCANS=1105 59.01311492919922 1745.7559814453125 59.543304443359375 1616.5020751953125 63.68631362915039 1493.830810546875 63.961788177490234 467776.9375 67.01844024658203 3910.1298828125 67.56857299804688 1385.5606689453125 92.05030059814453 233573.046875 101.01765441894531 1793.818603515625 108.04551696777344 24901.556640625 140.01763916015625 6932.2548828125 148.56214904785156 1735.776123046875 152.4823455810547 2054.4697265625 156.0125732421875 2892136.25 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INCHI=InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20) INCHIAUX=MDFXJBQEWLCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154096 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154096 SCANS=755 53.685569763183594 1200.636962890625 55.009376525878906 1180.976318359375 56.37804412841797 1166.7548828125 65.7567367553711 1262.349609375 69.64533233642578 1164.4271240234375 90.58748626708984 1805.8558349609375 116.38662719726562 1327.1748046875 118.03011322021484 16913.38671875 120.045654296875 2973.548828125 121.04088592529297 72056.328125 133.56471252441406 1607.6212158203125 240.07806396484375 168630.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016154097 PEPMASS=324.055139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD159895 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)Oc1ccccc1C(=O)SCCC(=O)NCC(=O)O INCHI=InChI=1S/C14H15NO6S/c1-9(16)21-11-5-3-2-4-10(11)14(20)22-7-6-12(17)15-8-13(18)19/h2-5H,6-8H2,1H3,(H,15,17)(H,18,19) INCHIAUX=AEKBKBIQHXGXGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154097 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154097 SCANS=922 54.89486312866211 1216.19091796875 66.50331115722656 1692.9627685546875 74.93767547607422 1214.873779296875 74.99064636230469 74092.484375 76.1695327758789 1462.492919921875 84.04531860351562 1566.5435791015625 86.99085998535156 1703.895263671875 87.464111328125 1283.57373046875 93.03447723388672 25978.0625 105.00159454345703 23228.0390625 110.44473266601562 1344.15869140625 128.03558349609375 16264.0380859375 137.02459716796875 68847.46875 150.0565643310547 3460.99951171875 153.00172424316406 198271.171875 157.5278778076172 1585.00341796875 162.0231170654297 6437.70166015625 170.23873901367188 1725.9190673828125 176.02040100097656 3191.871337890625 176.03536987304688 42471.5859375 176.05076599121094 3134.88623046875 176.91867065429688 1516.3065185546875 194.04603576660156 12102.74609375 195.01193237304688 6540.92578125 294.4472961425781 1824.7255859375 END IONS BEGIN IONS TITLE=CCMSLIB00016154098 PEPMASS=281.129734 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=135525-71-2 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1 INCHI=InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20) INCHIAUX=MHUVLRNBDLFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154098 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154098 SCANS=1609 65.0202865600586 1351.4969482421875 66.31855773925781 1218.609619140625 66.34046936035156 1164.5606689453125 75.10897064208984 1294.6676025390625 90.99095153808594 1585.68505859375 122.97029876708984 1503.6082763671875 132.04559326171875 163279.484375 136.07687377929688 3118.210693359375 281.1298828125 48289.1953125 END IONS BEGIN IONS TITLE=CCMSLIB00016154099 PEPMASS=279.055889 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=sulfamonomethoxine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154099 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154099 SCANS=1043 55.029449462890625 3363.24169921875 59.164512634277344 1740.15478515625 64.00614166259766 7212.14404296875 65.01387786865234 86018.5703125 65.99794006347656 43947.9375 66.00914001464844 344158.34375 68.01361083984375 10415.125 74.10675048828125 1724.85986328125 77.67977905273438 1539.035400390625 78.9730224609375 2143.908935546875 81.04544830322266 7180.9453125 92.0254135131836 1882.3765869140625 96.41781616210938 1551.643798828125 107.01258850097656 10578.716796875 107.03779602050781 6578.32958984375 108.02030944824219 23199.158203125 108.04527282714844 3001.494384765625 109.02825927734375 27467.51171875 116.92835235595703 3059.285888671875 117.0458984375 4041.70361328125 122.03604888916016 158121.328125 123.04386138916016 19108.958984375 124.05162811279297 119411.8515625 129.25135803222656 1801.361083984375 130.0539093017578 3966.305908203125 131.0389404296875 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FILENAME=reframe_drugs_neg_P2_C3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=XIPAMIDE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)c(C)ccc1 INCHI=InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) INCHIAUX=MTZBBNMLMNBNJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154100 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154100 SCANS=1268 63.96158218383789 3045.091064453125 76.0187759399414 1819.10205078125 77.96495819091797 251460.328125 78.03439331054688 12008.466796875 79.2806396484375 1547.1160888671875 80.38577270507812 1615.15673828125 91.01828002929688 2019.469482421875 94.02963256835938 8171.71435546875 95.01349639892578 3101.426025390625 100.73764038085938 2717.280517578125 101.84186553955078 1691.0201416015625 104.01412963867188 3031.057861328125 104.03775024414062 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5662.5087890625 175.0751953125 2943.960693359375 176.6461944580078 1562.52734375 178.09927368164062 10409.4541015625 206.12997436523438 24738.177734375 218.1299285888672 137790.890625 264.1627502441406 1750.7681884765625 276.1837463378906 15581.841796875 360.2408447265625 585202.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016154150 PEPMASS=254.098862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=291756-32-6 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1 INCHI=InChI=1S/C16H14FNO/c17-14-7-5-11(6-8-14)16(19)18-15-9-12-3-1-2-4-13(12)10-15/h1-8,15H,9-10H2,(H,18,19) INCHIAUX=BOFMSBVSYVESTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154150 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154150 SCANS=1854 50.58620834350586 3236.313720703125 93.03440856933594 9957.1376953125 95.03004455566406 163120.75 100.0191650390625 15566.7685546875 114.7367172241211 4850.41845703125 115.0553207397461 47464.2578125 120.02558898925781 88903.46875 130.0661163330078 27665.177734375 131.05030822753906 5146.6572265625 138.0361328125 1131513.75 139.01953125 6841.18359375 164.01576232910156 5070.25244140625 217.4767608642578 4537.6005859375 254.09893798828125 1345121.0 END IONS BEGIN IONS TITLE=CCMSLIB00016154151 PEPMASS=470.192535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=MK-886 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154151 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154151 SCANS=2726 54.93848419189453 1563.2197265625 63.892799377441406 2111.302734375 68.46517944335938 1781.2236328125 69.6366195678711 1626.797607421875 72.95744323730469 1616.88330078125 84.09516906738281 1869.3204345703125 89.0429458618164 98889.046875 98.12471771240234 1568.40087890625 142.9728546142578 4158.6376953125 189.0615234375 5879.98388671875 202.06964111328125 16819.6640625 215.07765197753906 21975.4375 217.05674743652344 3049.73193359375 224.1079864501953 4785.45849609375 230.064453125 13365.2880859375 242.10137939453125 9952.396484375 243.1083984375 11863.6337890625 244.1171417236328 25597.2578125 244.14068603515625 3410.127197265625 247.06704711914062 10910.46484375 255.94622802734375 2474.540771484375 258.1322326660156 499339.75 270.0959167480469 8317.744140625 275.0995178222656 5719.4052734375 284.1116638183594 32908.1796875 289.1138916015625 21002.373046875 312.0628662109375 7651.986328125 324.0621032714844 16735.970703125 329.0652160644531 16786.669921875 340.92486572265625 2071.846923828125 347.1098937988281 5343.9404296875 352.0948791503906 4766.1279296875 362.13299560546875 2969.24267578125 366.1085205078125 14880.6123046875 368.1245422363281 50767.18359375 369.13232421875 8105.2275390625 380.0885009765625 79325.375 394.1031494140625 5768.779296875 395.1116638183594 197290.734375 413.1224060058594 7048.021484375 452.1820068359375 76299.6171875 470.19256591796875 398016.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016154152 PEPMASS=365.146839 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=KT 1 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1 INCHI=InChI=1S/C16H22N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,17,18,19) INCHIAUX=XEMQGFBCRICHHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154152 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154152 SCANS=1871 51.085723876953125 1141.5675048828125 61.98772048950195 174150.171875 63.964942932128906 1377.1614990234375 72.19645690917969 1370.107177734375 74.4827880859375 1478.5247802734375 75.3631362915039 1374.396240234375 84.1607666015625 1650.29833984375 318.1477355957031 3745.968994140625 END IONS BEGIN IONS TITLE=CCMSLIB00016154153 PEPMASS=575.142639 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD163103 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C)cc3)cc(C(=O)NC(C)(C)C)cc2)cc1F INCHI=InChI=1S/C28H30ClFN2O6S/c1-6-37-26(33)15-19-13-21(29)25(16-22(19)30)38-24-12-9-18(27(34)31-28(3,4)5)14-23(24)32-39(35,36)20-10-7-17(2)8-11-20/h7-14,16,32H,6,15H2,1-5H3,(H,31,34) INCHIAUX=WUHLLZWRVNLKQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154153 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154153 SCANS=2307 62.697235107421875 4791.17138671875 63.9619255065918 659590.6875 64.75267791748047 3970.826171875 71.32951354980469 3648.970947265625 84.43161010742188 3850.639404296875 87.39604949951172 5067.12255859375 91.05516815185547 185373.359375 107.05046081542969 84783.2734375 123.04833221435547 4384.76220703125 130.31069946289062 4100.04052734375 135.04539489746094 6898.7919921875 146.7838592529297 3816.328369140625 155.0174560546875 5523576.0 183.61077880859375 5187.73095703125 220.21771240234375 6050.3583984375 318.6324768066406 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2113.65673828125 64.35018920898438 1685.43115234375 71.97393035888672 5553.11962890625 73.11743927001953 1383.4619140625 74.72093963623047 1367.3968505859375 78.29368591308594 1792.3739013671875 86.38904571533203 1664.2060546875 90.99121856689453 1907.7498779296875 106.98651123046875 6955.564453125 146.7689971923828 1685.4368896484375 158.15895080566406 1798.77197265625 169.07711791992188 3636.669677734375 181.0776824951172 2216.064208984375 192.06887817382812 4226.224609375 195.0927276611328 22241.173828125 196.06422424316406 13666.2783203125 196.1019744873047 2010.520751953125 200.0591278076172 2699.977783203125 205.0770721435547 7866.76904296875 207.09283447265625 87668.71875 209.1083984375 19751.875 210.0796356201172 4413.33642578125 219.09271240234375 9206.091796875 221.108642578125 19853.615234375 222.1166229248047 9661.0498046875 223.08860778808594 4418.11083984375 223.1240997314453 6845.38232421875 227.0834197998047 3053.3447265625 235.12387084960938 23298.361328125 237.13998413085938 218853.15625 239.15444946289062 2981.283203125 249.13845825195312 1732.0838623046875 251.1185302734375 2751.61669921875 260.86151123046875 1853.3011474609375 263.11993408203125 4978.009765625 267.1504211425781 1018637.8125 311.1404724121094 472890.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016154155 PEPMASS=224.079147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=acyclovir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc2c(ncn2COCCO)c(=O)[nH]1 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154155 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154155 SCANS=260 62.9760627746582 1015.6876831054688 66.0091323852539 2193.973388671875 67.0296401977539 1336.5162353515625 92.02516174316406 6265.12841796875 106.02839660644531 1666.2928466796875 106.23345184326172 1220.048828125 119.03681945800781 2860.36669921875 119.05498504638672 1190.3297119140625 120.02041625976562 2181.794189453125 133.01585388183594 2190.11767578125 135.0321502685547 1222.5982666015625 149.0343780517578 1817.177978515625 150.04237365722656 10500.7861328125 162.04226684570312 4633.98681640625 182.0573272705078 1348.5623779296875 224.07920837402344 48315.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016154156 PEPMASS=237.124719 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=secobarbital [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O INCHI=InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) INCHIAUX=KQPKPCNLIDLUMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154156 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154156 SCANS=1531 53.50386047363281 1878.30517578125 59.18653106689453 1954.9539794921875 59.35585021972656 1577.522216796875 59.62354278564453 1727.0242919921875 66.05028533935547 2088.3779296875 68.89643096923828 1427.2978515625 78.439453125 1677.7923583984375 85.00395965576172 36618.83203125 90.95430755615234 1784.8355712890625 90.9912338256836 4125.95703125 108.08201599121094 3730.400390625 113.0631103515625 2076.003662109375 116.5276870727539 1426.125732421875 118.40631103515625 1638.5111083984375 148.11329650878906 1950.3682861328125 150.12896728515625 8858.1181640625 156.6776123046875 1548.693115234375 167.04684448242188 3527.1904296875 193.9468994140625 1821.7906494140625 194.1188201904297 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69415.1640625 83.04981231689453 574241.5 100.96700286865234 1593.1640625 104.57032012939453 1300.334228515625 106.6482162475586 1330.8656005859375 121.15540313720703 1556.2279052734375 162.7540283203125 1457.4417724609375 185.09706115722656 2650.899658203125 186.1048126220703 2918.82666015625 201.12796020507812 3568.801513671875 205.82489013671875 1511.3209228515625 245.11831665039062 2146.404052734375 END IONS BEGIN IONS TITLE=CCMSLIB00016154158 PEPMASS=299.083958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Irloxacin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21 INCHI=InChI=1S/C16H13FN2O3/c1-2-18-9-11(16(21)22)15(20)10-7-12(17)14(8-13(10)18)19-5-3-4-6-19/h3-9H,2H2,1H3,(H,21,22) INCHIAUX=RZLHGQLYNZQZQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154158 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154158 SCANS=1803 50.11199188232422 1137.108154296875 50.48439407348633 1568.7459716796875 51.06462478637695 1237.605224609375 52.40031433105469 1189.93603515625 68.10539245605469 1374.6990966796875 69.63926696777344 1194.353515625 76.91226196289062 1283.060302734375 90.9912338256836 1839.3060302734375 100.96733093261719 2830.594482421875 102.83895111083984 1423.67626953125 111.35541534423828 1505.049560546875 119.23992156982422 1399.1922607421875 149.96018981933594 1875.30712890625 165.3232879638672 1450.365966796875 165.95599365234375 1974.5733642578125 199.0674285888672 3511.6005859375 227.0628204345703 55533.7734375 240.0706329345703 178399.234375 255.09417724609375 30292.2578125 271.0536804199219 8290.388671875 272.0605773925781 30488.69921875 305.65081787109375 1604.792724609375 313.70281982421875 1509.79638671875 END IONS BEGIN IONS TITLE=CCMSLIB00016154159 PEPMASS=212.093024 CHARGE=1 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PEPMASS=403.130036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=bentiromide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30) INCHIAUX=SPPTWHFVYKCNNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154167 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154167 SCANS=1126 53.4129638671875 1449.98583984375 54.77751541137695 1673.2293701171875 63.2780876159668 1543.215576171875 65.61053466796875 1860.9061279296875 77.56690979003906 2009.7647705078125 92.05024719238281 647884.4375 93.03443145751953 5670.435546875 101.2405014038086 1988.016845703125 109.29722595214844 2053.513916015625 116.05059051513672 45471.16796875 117.03462219238281 6292.765625 119.050048828125 7962.14990234375 120.0454330444336 8128.0048828125 131.03750610351562 5464.20654296875 132.04571533203125 4283.37060546875 136.04031372070312 848379.125 145.02952575683594 27053.41796875 160.0403594970703 400973.15625 165.4346923828125 1977.70458984375 166.8685760498047 1825.1995849609375 176.034423828125 3593.48583984375 191.046630859375 4919.27490234375 196.0765838623047 2496.250732421875 206.4075164794922 1795.8505859375 211.07589721679688 4006.19189453125 226.87770080566406 1808.8663330078125 238.08767700195312 3926.545654296875 253.09742736816406 4764.50732421875 254.0811004638672 2605.122314453125 266.0823059082031 148899.515625 282.0772705078125 41427.953125 296.08050537109375 3467.259521484375 297.0880126953125 244009.140625 323.63677978515625 2075.849853515625 403.1300048828125 139337.953125 404.1085205078125 2311.24609375 411.1015625 2387.793212890625 END IONS BEGIN IONS TITLE=CCMSLIB00016154168 PEPMASS=518.125671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL2391315 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1 INCHI=InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33) INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154168 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154168 SCANS=1281 57.03389358520508 39750.2421875 57.0364990234375 3898.614013671875 72.0086441040039 5601.7998046875 77.33834838867188 1834.9427490234375 81.02136993408203 2442.405517578125 82.02951049804688 3143.250244140625 87.42001342773438 1841.519775390625 91.0503158569336 2327.778564453125 104.84256744384766 1980.5333251953125 114.82847595214844 2151.899169921875 118.06644439697266 10128.4619140625 122.09758758544922 3992.63623046875 125.49109649658203 2441.374267578125 132.04580688476562 16528.044921875 138.0921630859375 4986.16650390625 144.0459442138672 2735.509765625 144.96176147460938 76939.28125 152.1085968017578 2873.406494140625 157.0406494140625 7183.6357421875 159.05653381347656 66126.203125 183.1141815185547 11474.525390625 185.03587341308594 3545.382080078125 188.03543090820312 33008.4609375 188.95155334472656 5394.62451171875 201.2711944580078 2207.5634765625 205.0623779296875 10222.3642578125 229.06057739257812 2348.726318359375 243.04501342773438 6224.970703125 254.0386962890625 4594.04296875 270.05694580078125 12372.982421875 271.0652770996094 14723.3115234375 275.03564453125 4032.811767578125 290.013427734375 11469.7802734375 297.0436096191406 13450.404296875 305.02508544921875 2503.1875 326.1507568359375 13848.875 328.16632080078125 11159.78515625 334.004638671875 196455.234375 339.0904541015625 3019.476806640625 341.0688781738281 13358.568359375 351.0308532714844 23750.990234375 372.1570129394531 52860.40625 381.08978271484375 2927.91064453125 438.158447265625 36703.30078125 518.12548828125 391565.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016154169 PEPMASS=640.182251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Teslexivir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(C(=O)O)cc(Br)c(CC(=O)NN(c2ccc(Cc3ccccc3)cc2)c2c(C)cccc2N2CCCCC2)c1 INCHI=InChI=1S/C35H36BrN3O4/c1-24-10-9-13-31(38-18-7-4-8-19-38)34(24)39(28-16-14-26(15-17-28)20-25-11-5-3-6-12-25)37-33(40)22-27-21-32(43-2)29(35(41)42)23-30(27)36/h3,5-6,9-17,21,23H,4,7-8,18-20,22H2,1-2H3,(H,37,40)(H,41,42) INCHIAUX=IYWCUQWSZXLRNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154169 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154169 SCANS=2107 50.00592041015625 1744.5572509765625 58.042762756347656 1844.7120361328125 61.724029541015625 1723.67333984375 76.29325103759766 2002.06201171875 78.91844177246094 135870.0625 79.54305267333984 1889.92138671875 80.91645050048828 3293.809326171875 87.42446899414062 2397.11669921875 89.0068588256836 2241.255126953125 95.0133285522461 3666.37109375 123.0091323852539 2537.4140625 127.56304168701172 2161.185791015625 131.0377197265625 4999.64013671875 132.0456085205078 7296.37060546875 134.02488708496094 5306.3203125 147.03265380859375 4351.7607421875 159.03219604492188 4318.5380859375 160.040771484375 10517.5986328125 162.0560302734375 10438.349609375 169.591796875 2586.18896484375 246.90585327148438 2093.2705078125 287.15869140625 2437.2998046875 355.2183532714844 36639.234375 482.8847351074219 2405.059326171875 486.25555419921875 8513.0458984375 516.26513671875 16005.2890625 596.1932373046875 20057.5078125 END IONS BEGIN IONS TITLE=CCMSLIB00016154170 PEPMASS=431.104584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ulixertinib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)NC(CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29) INCHIAUX=KSERXGMCDHOLSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154170 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154170 SCANS=1885 52.42450714111328 1839.32861328125 53.58890151977539 1630.9022216796875 66.87557983398438 2142.64404296875 67.6817855834961 2924.241455078125 87.42166900634766 1962.2523193359375 101.75906372070312 6731.7353515625 101.8470230102539 1842.69921875 115.03042602539062 7450.64013671875 116.7864761352539 1917.6690673828125 128.0381317138672 6726.4296875 128.65826416015625 2385.129638671875 129.0460968017578 2727.181884765625 131.98663330078125 2141.396484375 135.99659729003906 3433.669921875 154.0418243408203 2730.48388671875 155.04940795898438 9752.8505859375 156.05702209472656 6429.9658203125 164.0146484375 12059.7880859375 177.90267944335938 2365.933349609375 178.91075134277344 4637.99462890625 190.01809692382812 10171.009765625 191.0257568359375 410536.125 192.03366088867188 47880.25 204.032958984375 10501.671875 218.04830932617188 11994.56640625 224.88226318359375 1932.00732421875 232.06619262695312 3088.72509765625 233.03611755371094 16637.671875 234.0804901123047 271253.03125 259.07470703125 3870.600341796875 260.0618591308594 2166.267578125 276.0912780761719 18734.845703125 284.2437438964844 2199.152099609375 352.02972412109375 3030.44921875 358.0399169921875 9101.1005859375 395.08294677734375 11887.396484375 400.98553466796875 3410.336181640625 401.09405517578125 682627.3125 413.0941467285156 728824.375 431.1043701171875 93154.515625 431.1956481933594 6868.82568359375 END IONS BEGIN IONS TITLE=CCMSLIB00016154171 PEPMASS=287.003845 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Propallylonal [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O INCHI=InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16) INCHIAUX=KTGWBBOJAGDSHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154171 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154171 SCANS=1300 50.214393615722656 2273.171875 60.4446907043457 2160.84423828125 63.19904708862305 2495.827880859375 63.428184509277344 2320.01904296875 77.62535858154297 2422.651123046875 78.91844177246094 2499857.25 85.0041275024414 8024.40576171875 128.18392944335938 2624.503662109375 151.70042419433594 2513.112548828125 164.07174682617188 42274.38671875 198.12156677246094 2920.5595703125 207.07757568359375 276348.1875 243.99783325195312 11850.337890625 287.00396728515625 251028.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016154172 PEPMASS=579.146402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=acelarin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34) INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154172 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154172 SCANS=1569 52.871768951416016 1577.30517578125 62.96065139770508 3218.040771484375 62.963279724121094 13607.353515625 65.01399993896484 3256.069091796875 67.02958679199219 8130.5166015625 76.9792251586914 26089.416015625 77.97444915771484 2119.639892578125 78.95850372314453 89133.3515625 82.00933074951172 2465.002197265625 85.39926147460938 1988.45166015625 93.03431701660156 23707.892578125 98.48011779785156 2157.618896484375 103.99043273925781 95512.6875 105.04554748535156 3048.366943359375 105.97001647949219 5540.61865234375 106.98649597167969 2264.973876953125 107.0499267578125 2952.719970703125 109.02082061767578 7296.64599609375 110.03588104248047 150702.34375 112.96446228027344 2652.93896484375 122.00112915039062 5314.5234375 129.02688598632812 6953.5654296875 131.9854278564453 5921.390625 133.96507263183594 4191.05078125 134.0005340576172 2755.025634765625 143.024658203125 4348.94091796875 147.9803009033203 13963.392578125 149.9960479736328 35872.796875 160.05113220214844 4346.0556640625 161.035888671875 9572.9091796875 163.03208923339844 3992.180419921875 165.98330688476562 4075.413818359375 181.04183959960938 9588.5380859375 198.03273010253906 61445.3671875 202.0084991455078 2871.583251953125 204.04156494140625 6641.1025390625 212.04827880859375 34462.9765625 226.02780151367188 32213.736328125 240.0434112548828 75956.8671875 265.9996643066406 5610.4140625 294.02880859375 2470.825439453125 307.1095886230469 2320.10693359375 334.08526611328125 110188.203125 349.0538635253906 3493.45751953125 465.0926513671875 2576.37939453125 485.1049499511719 31858.162109375 END IONS BEGIN IONS TITLE=CCMSLIB00016154173 PEPMASS=290.130047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL267193 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccc2CCCc3c(nc(-c4ccncc4)[nH]3)-c2c1 INCHI=InChI=1S/C18H17N3O/c1-22-14-6-5-12-3-2-4-16-17(15(12)11-14)21-18(20-16)13-7-9-19-10-8-13/h5-11H,2-4H2,1H3,(H,20,21) INCHIAUX=RESUKVWAYHNQKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154173 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154173 SCANS=1708 57.754634857177734 2736.417236328125 58.186344146728516 2674.337890625 70.61691284179688 4215.9580078125 74.52637481689453 2903.37158203125 74.52992248535156 3645.319580078125 76.83126068115234 2563.84716796875 94.06990051269531 2515.08056640625 102.71831512451172 2902.34521484375 108.08687591552734 2590.6279296875 113.61796569824219 3274.32177734375 117.1252212524414 2839.203369140625 133.10633850097656 3674.629150390625 163.95994567871094 8207.5322265625 181.9480438232422 3298.13720703125 218.07286071777344 3741.55517578125 231.07952880859375 12926.3388671875 232.08815002441406 32861.5703125 241.42092895507812 3046.204345703125 244.08743286132812 4079.190673828125 246.1036834716797 224948.890625 247.072509765625 8155.63525390625 247.1116485595703 190352.703125 256.0877685546875 3958.66845703125 259.0751037597656 43092.74609375 260.0828857421875 211120.4375 272.0835266113281 3715.399169921875 273.0903625488281 10390.2548828125 274.0987548828125 678265.75 275.10662841796875 712491.0 290.1300964355469 3590649.0 301.3939208984375 3540.103759765625 306.4219665527344 4640.64306640625 307.61126708984375 3519.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016154174 PEPMASS=448.242791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL14203135 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1 INCHI=InChI=1S/C19H31N9O4/c1-27(2)15-14-16(24-11-23-15)28(12-25-14)9-4-3-5-10-32-19(31)26-13(17(29)30)7-6-8-22-18(20)21/h11-13H,3-10H2,1-2H3,(H,26,31)(H,29,30)(H4,20,21,22) INCHIAUX=WDXGFWJKUKJXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154174 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154174 SCANS=974 51.81842803955078 1630.755859375 53.96283721923828 1730.1732177734375 58.040496826171875 46773.3046875 58.04338455200195 2669.308349609375 59.62639236450195 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=(+)-catechin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154190 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154190 SCANS=937 51.18579864501953 1178.7767333984375 57.03394317626953 1891.334716796875 65.42547607421875 1169.0987548828125 66.61317443847656 1386.474609375 80.02687072753906 1208.304931640625 81.0340576171875 1567.0819091796875 90.99134826660156 1140.428466796875 93.63091278076172 1323.480712890625 95.0501480102539 2728.802734375 97.02940368652344 5381.6181640625 100.28424072265625 1646.0556640625 109.0296630859375 21847.484375 113.36783599853516 1248.952880859375 121.02963256835938 2495.55419921875 122.82819366455078 1270.5462646484375 123.04535675048828 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(=O)NS(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11) INCHIAUX=WVAKABMNNSMCDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154194 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154194 SCANS=273 50.82242202758789 1123.614990234375 51.964534759521484 1122.54345703125 61.97005844116211 4190.8837890625 63.96183395385742 3250.919921875 77.96527099609375 2183.567138671875 78.97286987304688 8904.517578125 79.98070526123047 20127.71875 80.76860046386719 1047.9071044921875 85.50592803955078 1194.2330322265625 93.96052551269531 2770.847900390625 171.02366638183594 316811.84375 214.02952575683594 57030.59375 226.60791015625 1410.6044921875 END IONS BEGIN IONS TITLE=CCMSLIB00016154195 PEPMASS=294.121087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=NSC627046 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1 INCHI=InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3 INCHIAUX=WVGPGNPCZPYCLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154195 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154195 SCANS=884 56.96866989135742 1403.4573974609375 77.55433654785156 1496.88427734375 87.05387115478516 1451.718994140625 92.1278076171875 1308.0704345703125 147.05519104003906 14894.6611328125 148.07261657714844 1655.722900390625 162.0785675048828 449749.0625 241.10777282714844 1616.727294921875 END IONS BEGIN IONS TITLE=CCMSLIB00016154196 PEPMASS=233.000268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=riluzole [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc2c(cc(OC(F)(F)F)cc2)s1 INCHI=InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13) INCHIAUX=FTALBRSUTCGOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154196 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154196 SCANS=1670 54.80146408081055 8978.17578125 56.48225402832031 8290.79296875 57.97195816040039 16916.107421875 57.97477340698242 311267.25 62.34811019897461 8167.5625 66.73860931396484 8607.4296875 68.54422760009766 8085.65625 71.16742706298828 8237.208984375 71.62149810791016 9573.3037109375 72.69794464111328 11397.5185546875 75.47161102294922 9753.935546875 84.99016571044922 2702346.0 88.63148498535156 9637.9462890625 92.98045349121094 16789.24609375 94.27379608154297 9422.0908203125 114.0770492553711 9231.796875 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154211 SCANS=1893 51.249534606933594 1759.9921875 56.05988693237305 1516.354736328125 63.96200180053711 2753.73681640625 64.76228332519531 1787.1512451171875 77.96525573730469 280276.46875 79.9570083618164 13041.7314453125 80.62039184570312 1962.0740966796875 80.73861694335938 2428.980712890625 83.99115753173828 6432.13916015625 98.90438079833984 1961.533935546875 115.68427276611328 2186.29931640625 124.00755310058594 102354.7421875 126.99740600585938 3194.8876953125 141.01332092285156 4703.6279296875 142.02044677734375 2127.470947265625 310.1460266113281 3623.228271484375 374.5194396972656 2109.62158203125 379.70556640625 2199.873046875 409.1598205566406 3689.850830078125 452.1645202636719 20238.361328125 543.555908203125 2156.7783203125 559.1685791015625 90547.1953125 END IONS BEGIN IONS TITLE=CCMSLIB00016154212 PEPMASS=519.086487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_D9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=roniciclib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(O)C(C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25) INCHIAUX=UELYDGOOJPRWGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154214 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154214 SCANS=1609 61.96975326538086 13578.99609375 65.99786376953125 5697.59521484375 69.06259155273438 9175.7587890625 74.7230224609375 9291.037109375 89.3936538696289 4942.32275390625 97.65522766113281 10243.9130859375 102.50751495361328 5684.18310546875 106.05341339111328 8406.83203125 110.99983978271484 10264.1513671875 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(F)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33) INCHIAUX=FWIVDMJALNEADT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154235 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154235 SCANS=1919 50.83430480957031 1722.1298828125 58.71689224243164 1578.647705078125 61.85765838623047 1597.8070068359375 63.076602935791016 1628.45947265625 63.962039947509766 4739.62841796875 68.79673767089844 1565.187255859375 78.9857406616211 3199.236328125 79.05484771728516 3131.45849609375 80.0503921508789 8116.19677734375 116.55094909667969 2170.728515625 127.03162384033203 26556.77734375 159.02902221679688 2114.52392578125 179.09890747070312 2711.37353515625 217.09002685546875 14811.841796875 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BEGIN IONS TITLE=CCMSLIB00016154265 PEPMASS=277.076557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=sulfamethazine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao 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=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154265 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154265 SCANS=1023 63.9620361328125 1545.0321044921875 65.01404571533203 2309.18212890625 71.62689208984375 1254.053466796875 77.96527099609375 2368.986083984375 78.97293090820312 2643.56298828125 79.98102569580078 2639.131103515625 81.04566192626953 8823.4658203125 86.19751739501953 1612.5213623046875 91.04277801513672 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154268 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154268 SCANS=1381 63.96181869506836 1915.2606201171875 85.6226806640625 1323.9559326171875 96.16006469726562 1387.15283203125 97.00438690185547 1363.5946044921875 106.95884704589844 1552.66162109375 106.98668670654297 1673.564697265625 115.03009796142578 2141.066650390625 117.04607391357422 4881.486328125 118.74801635742188 1827.322509765625 129.7124786376953 1414.2061767578125 142.04078674316406 3705.151611328125 151.00674438476562 8758.7353515625 173.28204345703125 1467.6947021484375 176.00210571289062 50876.28125 177.00975036621094 2946.777099609375 178.01783752441406 24072.908203125 183.87643432617188 1474.2596435546875 206.07308959960938 1863.33447265625 242.04908752441406 5727.6943359375 267.0452575683594 1876.8916015625 269.0588073730469 2360.40087890625 279.6177062988281 1604.440185546875 333.0222473144531 309057.96875 333.26336669921875 10354.681640625 END IONS BEGIN IONS TITLE=CCMSLIB00016154269 PEPMASS=517.186837 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=BMS-983970 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2 INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36) INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154269 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154269 SCANS=1743 51.81747817993164 4582.5302734375 58.5368766784668 4833.927734375 59.72991943359375 9312.8154296875 59.73244857788086 6222.64208984375 61.0088005065918 24334.78125 61.29432678222656 6065.40478515625 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INCHI=InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13) INCHIAUX=IZOYMGQQVNAMHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154271 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154271 SCANS=862 69.44896697998047 1207.180419921875 83.28482055664062 1123.606689453125 103.96896362304688 3481.262451171875 107.27149963378906 1286.7166748046875 131.04942321777344 2207.055908203125 132.0570526123047 1640.1842041015625 138.30581665039062 1360.5704345703125 189.03091430664062 1750.1075439453125 196.018798828125 85917.0078125 269.9889831542969 8665.4072265625 273.86785888671875 1770.567626953125 285.01226806640625 53201.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016154272 PEPMASS=422.136174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL31094 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1 INCHI=InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28) INCHIAUX=RYAFHDHSVVCELZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154272 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154272 SCANS=1236 57.820228576660156 1576.97607421875 63.94631576538086 1647.47509765625 64.31361389160156 1568.0328369140625 68.01334381103516 15278.341796875 103.56556701660156 1780.1676025390625 105.21700286865234 1724.981689453125 110.02469635009766 421833.21875 115.05529022216797 4471.646484375 154.0146026611328 65143.86328125 168.04530334472656 22466.974609375 168.06651306152344 6097.92529296875 181.07711791992188 10619.3369140625 191.0615997314453 3755.934326171875 209.0720672607422 1253176.0 292.3496398925781 1883.7244873046875 393.8102722167969 1914.0010986328125 437.46673583984375 1859.6680908203125 440.4990234375 1932.50830078125 END IONS BEGIN IONS TITLE=CCMSLIB00016154273 PEPMASS=419.214336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=levocabastine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31) INCHIAUX=ZCGOMHNNNFPNMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154273 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154273 SCANS=1371 60.992393493652344 5534.1513671875 61.785152435302734 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Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1N=C(NCc2cccs2)SC1=Cc1cc2cccnc2cc1 INCHI=InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22) INCHIAUX=XOLMRFUGOINFDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154275 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154275 SCANS=1662 51.84783172607422 2952.043212890625 54.25543212890625 2333.443359375 56.97951889038086 6158.7294921875 57.974769592285156 551151.125 69.0086898803711 5926.73779296875 71.82230377197266 2799.103271484375 77.9648208618164 4455.6337890625 82.99553680419922 599455.375 94.4937744140625 2650.0625 107.99154663085938 6436.11962890625 112.30732727050781 2754.67138671875 126.98599243164062 5036.99169921875 137.01780700683594 1191782.0 152.05047607421875 24358.931640625 167.06146240234375 8480.744140625 172.91229248046875 3281.071533203125 179.06141662597656 65637.4609375 184.02261352539062 981075.0 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FILENAME=reframe_drugs_neg_P2_H1_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=quazepam [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2 INCHI=InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2 INCHIAUX=IKMPWMZBZSAONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154277 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154277 SCANS=2181 56.0888671875 3160.45849609375 60.860137939453125 5962.3330078125 61.30165100097656 3346.703369140625 67.54874420166016 3443.103515625 80.3381576538086 3923.605712890625 89.71702575683594 4254.8955078125 116.14110565185547 4371.01953125 135.3300018310547 4327.81640625 156.51910400390625 4504.63671875 177.19305419921875 4229.669921875 208.05665588378906 44477.5078125 224.02737426757812 4167.6513671875 228.44834899902344 4407.03173828125 242.4779052734375 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NAME=VRC334 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C19H24FN3O4/c1-2-3-4-18(24)21-12-15-13-23(19(25)27-15)14-5-6-17(16(20)11-14)22-7-9-26-10-8-22/h2,5-6,11,15H,1,3-4,7-10,12-13H2,(H,21,24) INCHIAUX=VDYNNEONIWAXDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154283 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154283 SCANS=1422 74.99597930908203 4251.259765625 102.00550842285156 1705.896240234375 119.28433990478516 1603.065673828125 121.0470199584961 1459.2490234375 124.07657623291016 2593.8330078125 137.05206298828125 2198.226806640625 149.0520782470703 2477.091064453125 195.09408569335938 14016.9453125 250.1367950439453 5307.8564453125 332.17816162109375 13974.8828125 396.6379699707031 1933.9010009765625 END IONS BEGIN IONS TITLE=CCMSLIB00016154284 PEPMASS=351.980335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=tenoxicam [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O INCHI=InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) INCHIAUX=LZNWYQJJBLGYLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154301 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154301 SCANS=1034 51.31667709350586 1230.4500732421875 68.01363372802734 4772.36572265625 71.27909851074219 1241.7796630859375 73.15895080566406 1368.98046875 77.1374282836914 1313.77294921875 82.99567413330078 30268.51953125 86.12318420410156 1403.2882080078125 93.04560089111328 51636.38671875 114.07247924804688 1475.7767333984375 118.02998352050781 13389.3447265625 121.63092803955078 1925.0010986328125 124.02250671386719 1841.824951171875 125.00686645507812 5909.9345703125 136.99429321289062 114817.828125 143.44387817382812 1426.890625 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154302 SCANS=1811 53.115821838378906 1217.4412841796875 55.286163330078125 1270.2373046875 72.85517883300781 1503.6624755859375 74.9962387084961 2235.241455078125 89.70465087890625 1336.148681640625 96.75892639160156 1413.2220458984375 106.04268646240234 1488.595458984375 163.37388610839844 1512.19580078125 193.06617736816406 14377.8955078125 308.1196594238281 2298.470703125 309.1285705566406 17537.2890625 310.1371765136719 5441.21435546875 325.1600036621094 123446.8515625 369.14996337890625 47210.4921875 END IONS BEGIN IONS TITLE=CCMSLIB00016154303 PEPMASS=261.103462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=WD2000-012547 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23 INCHI=InChI=1S/C17H14N2O/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20) INCHIAUX=CMVVSYUUFABRBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154303 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154303 SCANS=1566 56.99563217163086 1426.0189208984375 59.008575439453125 1268.5980224609375 60.095001220703125 1309.769775390625 66.40584564208984 1512.2548828125 80.92223358154297 1514.2025146484375 87.42843627929688 1436.968017578125 113.2017822265625 1534.19384765625 149.28323364257812 2061.04638671875 158.92543029785156 5016.5029296875 192.0820770263672 59159.234375 203.07421875 14137.5078125 204.08218383789062 14231.9345703125 206.09742736816406 4673.54150390625 216.08236694335938 18451.36328125 218.09767150878906 29881.333984375 220.0773468017578 2469.47607421875 231.0922393798828 4222.62841796875 234.09217834472656 2590.79638671875 243.09368896484375 5686.439453125 245.0726318359375 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154305 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154305 SCANS=1484 52.0186653137207 3521.601318359375 54.90379333496094 2004.5045166015625 55.01826477050781 2476.849609375 56.97978210449219 9005.064453125 57.03389358520508 26998.552734375 64.4544906616211 3139.17529296875 67.51935577392578 2262.78564453125 67.70066833496094 1990.735595703125 71.01334381103516 2736.451171875 78.88434600830078 2915.79638671875 80.97999572753906 196090.03125 85.02912139892578 234558.515625 97.13288116455078 1931.5926513671875 104.03795623779297 8859.73046875 105.04573059082031 125253.234375 105.9755630493164 10064.52734375 106.0537109375 4843.005859375 107.99132537841797 2386.74755859375 116.9571304321289 669837.3125 119.06148529052734 21015.01171875 119.99134063720703 6185.9560546875 128.14651489257812 2116.3662109375 131.06112670898438 4567.06982421875 132.06907653808594 3692.532470703125 133.04061889648438 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FILENAME=reframe_drugs_neg_P1_E5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=KP496 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)c1csc(COc2cccc(CN(CCCCNS(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3C(=O)O)c2)n1 INCHI=InChI=1S/C31H34ClN3O7S3/c1-22(2)28-21-43-30(34-28)20-42-25-9-7-8-23(18-25)19-35(45(40,41)29-11-4-3-10-27(29)31(36)37)17-6-5-16-33-44(38,39)26-14-12-24(32)13-15-26/h3-4,7-15,18,21-22,33H,5-6,16-17,19-20H2,1-2H3,(H,36,37) INCHIAUX=WMMCMKVGDPXYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154306 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154306 SCANS=1679 50.72224426269531 1746.3907470703125 52.71534729003906 1675.8955078125 53.616458892822266 1866.0672607421875 56.47279357910156 1915.0274658203125 57.67041778564453 1964.2633056640625 61.09396743774414 2135.8427734375 61.970123291015625 2393.6982421875 63.853736877441406 1841.7955322265625 63.961849212646484 32672.8359375 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Flucloxacillin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1 INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) INCHIAUX=UIOFUWFRIANQPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154309 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154309 SCANS=1190 56.97989273071289 5058.462890625 57.49428939819336 1404.7205810546875 57.97504425048828 6818.8466796875 58.995609283447266 1885.024658203125 63.016780853271484 1376.2525634765625 65.99810028076172 3236.87060546875 70.98307800292969 1860.6832275390625 72.99903106689453 2294.658447265625 74.9906234741211 9345.830078125 83.01362609863281 91425.3046875 83.99097442626953 1663.2874755859375 87.26358032226562 1615.8165283203125 90.0346908569336 2021.1942138671875 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Lapaquistat acetate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3c2cc(Cl)cc3)c1OC INCHI=InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40) INCHIAUX=CMLUGNQVANVZHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154321 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154321 SCANS=1814 59.01327896118164 48500.51953125 70.02942657470703 10035.95703125 123.0816879272461 15363.53125 140.107666015625 3370.220703125 142.07704162597656 4473.8271484375 142.08749389648438 58599.6796875 152.10809326171875 9190.3955078125 163.8975067138672 2210.107666015625 171.16429138183594 2784.468017578125 184.09800720214844 14591.3310546875 185.646484375 2469.0283203125 196.09808349609375 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INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30) INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154341 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154341 SCANS=1962 50.39580154418945 1537.0230712890625 60.299224853515625 1430.445068359375 61.98779296875 8869.755859375 79.28074645996094 1561.5628662109375 79.42747497558594 1586.201171875 90.56641387939453 1364.7921142578125 102.0349349975586 6501.31201171875 106.06624603271484 4617.59130859375 131.53929138183594 1568.0906982421875 139.8176727294922 1494.0 141.86341857910156 1467.418212890625 185.27162170410156 1706.6412353515625 206.08502197265625 4639.63720703125 207.0929412841797 232928.0625 221.10919189453125 6204.45703125 233.0723419189453 16080.8427734375 236.11947631835938 3747.9189453125 237.10348510742188 3514.9169921875 239.08242797851562 3713.53662109375 264.11505126953125 18938.69140625 335.26116943359375 3958.482666015625 340.145263671875 6174.85107421875 354.16064453125 7627.298828125 393.6261291503906 1983.599365234375 END IONS BEGIN IONS TITLE=CCMSLIB00016154342 PEPMASS=473.134587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1 INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23) INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154342 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154342 SCANS=1171 50.778099060058594 2139.217529296875 54.35974884033203 1794.76220703125 59.96746826171875 1816.7286376953125 62.963375091552734 18712.318359375 69.173095703125 1915.221435546875 71.30989837646484 1914.853515625 71.48798370361328 1736.3292236328125 76.97931671142578 51957.0390625 78.95861053466797 162523.671875 83.40144348144531 2163.90869140625 87.42903900146484 2088.33251953125 87.99541473388672 2559.099365234375 89.35501098632812 2140.069580078125 89.6836166381836 1995.6795654296875 92.02527618408203 12618.5927734375 92.03048706054688 2016.7301025390625 93.03423309326172 44935.90234375 103.99066162109375 195586.453125 107.03639221191406 42293.20703125 119.98544311523438 10102.1171875 131.98597717285156 10720.46484375 133.9649658203125 3870.543212890625 134.04734802246094 675890.875 136.0169219970703 165711.5 147.9806365966797 5431.51171875 149.99659729003906 4864.47216796875 164.01197814941406 383335.53125 164.9176483154297 2150.191162109375 193.8605194091797 2100.419677734375 198.03269958496094 165159.015625 226.02774047851562 81885.328125 238.91204833984375 2004.653076171875 258.05413818359375 417350.84375 264.29522705078125 2291.159912109375 391.250732421875 2301.456298828125 END IONS BEGIN IONS TITLE=CCMSLIB00016154343 PEPMASS=389.131859 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Epitalon [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C14H22N4O9/c1-6(15)12(25)17-7(2-3-9(19)20)14(27)18-8(4-10(21)22)13(26)16-5-11(23)24/h6-8H,2-5,15H2,1H3,(H,16,26)(H,17,25)(H,18,27)(H,19,20)(H,21,22)(H,23,24) INCHIAUX=HGHOBRRUMWJWCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154343 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154343 SCANS=129 57.12446212768555 1217.8916015625 79.95684051513672 7679.77392578125 82.02946472167969 3256.90966796875 87.05613708496094 4342.7958984375 88.04005432128906 1755.4210205078125 88.98780059814453 1423.2213134765625 110.02484893798828 4622.4140625 122.93509674072266 1527.364501953125 127.05130004882812 15832.41015625 128.0352020263672 3416.916015625 154.01454162597656 24187.48828125 172.10984802246094 2702.0048828125 180.078125 7138.8896484375 198.0885772705078 40785.125 216.09902954101562 89217.4609375 353.1114807128906 2199.31884765625 356.3101806640625 2536.415771484375 356.64068603515625 2490.352294921875 371.1210021972656 16363.0908203125 END IONS BEGIN IONS TITLE=CCMSLIB00016154344 PEPMASS=539.210288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL12723812 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)CCN1C(=O)C(C2=NP(=O)(CCO)c3c(ccc(NS(C)(=O)=O)c3)N2)=C(O)C1C(C)(C)C INCHI=InChI=1S/C24H37N4O6PS/c1-23(2,3)10-11-28-20(24(4,5)6)19(30)18(22(28)31)21-25-16-9-8-15(27-36(7,33)34)14-17(16)35(32,26-21)13-12-29/h8-9,14,20,27,29-30H,10-13H2,1-7H3,(H,25,26,32) INCHIAUX=XIWISRVBEYPABE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154344 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154344 SCANS=2053 53.296443939208984 1892.0771484375 56.85513687133789 1525.0216064453125 63.96186828613281 5101.11572265625 65.99801635742188 3714.185546875 78.98551177978516 7900.57568359375 80.37220764160156 1692.9154052734375 87.78385925292969 1759.9798583984375 99.24644470214844 1963.0643310546875 120.99649047851562 3107.191162109375 121.00450134277344 29745.728515625 122.0121078491211 4299.16162109375 123.02027130126953 10100.283203125 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Minnelide free acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OCOP(=O)(O)O INCHI=InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25) INCHIAUX=QROUIGQWVUTWFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154346 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154346 SCANS=859 52.35149002075195 1425.7601318359375 62.26551055908203 1463.20263671875 68.91276550292969 1535.7913818359375 71.80028533935547 1634.0960693359375 78.95861053466797 207363.4375 80.70545959472656 1536.2998046875 87.43572998046875 1773.04443359375 91.93628692626953 1636.8492431640625 96.96929168701172 15846.0419921875 156.9661102294922 1748.2203369140625 173.45547485351562 1794.521240234375 248.75538635253906 1772.24072265625 370.3768310546875 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INCHI=InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3 INCHIAUX=CFCUWKMKBJTWLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154348 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154348 SCANS=1583 51.822540283203125 2836.550537109375 54.92808532714844 2712.2685546875 71.01306915283203 22750.724609375 81.28172302246094 2960.2978515625 122.9696273803711 4543.31884765625 211.15692138671875 3213.2607421875 241.0508270263672 11726.7138671875 269.0456848144531 71682.1875 270.0530090332031 11169.5322265625 271.0600891113281 5648.08203125 283.06182861328125 4026.55810546875 531.1869506835938 5168.57470703125 567.0043334960938 4037.15625 852.9418334960938 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INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25) INCHIAUX=MPUQHZXIXSTTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154362 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154362 SCANS=1611 50.161651611328125 1774.1041259765625 57.411659240722656 1680.9822998046875 63.961936950683594 2825.69140625 72.424072265625 2463.266357421875 76.99079895019531 2340.366943359375 77.96507263183594 288539.9375 79.95691680908203 160172.40625 95.97587585449219 4162906.75 116.2811508178711 2311.95556640625 132.04421997070312 9149.1025390625 134.3712921142578 2578.471435546875 217.8063507080078 2345.723388671875 238.71145629882812 3019.52294921875 246.53173828125 2949.076416015625 249.1145477294922 4495.55615234375 442.1554260253906 200378.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016154363 PEPMASS=319.109142 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220.7061767578125 1671.3389892578125 END IONS BEGIN IONS TITLE=CCMSLIB00016154372 PEPMASS=557.078979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ertiprotafib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(-c2c3c(C)c(C)sc3c(Br)c3ccccc23)cc(C)c1OC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34) INCHIAUX=FONCZICQWCUXEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154372 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154372 SCANS=2629 56.580909729003906 1596.85009765625 59.960716247558594 1843.1600341796875 78.91842651367188 117789.9765625 93.22993469238281 1869.3154296875 147.04519653320312 23490.619140625 175.3926239013672 1888.640380859375 265.2735290527344 2317.357177734375 265.66693115234375 2075.472412109375 292.1549377441406 2173.763916015625 409.0267639160156 156210.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016154373 PEPMASS=223.054774 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=175340-20-2 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=S1(=O)NC2CCCN2c2ccccc21 INCHI=InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2 INCHIAUX=MNTIJYGEITVWHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154373 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154373 SCANS=1448 58.60715103149414 1287.423828125 61.28523254394531 1086.799072265625 63.96160125732422 1663.6903076171875 64.17488861083984 1209.9713134765625 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NAME=Rimegepant [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37) INCHIAUX=KRNAOFGYEFKHPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154374 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154374 SCANS=1627 50.93703842163086 1634.8385009765625 60.85438537597656 1488.0899658203125 62.59526443481445 1603.4923095703125 79.41207122802734 1750.385986328125 94.51193237304688 1860.1849365234375 104.2699966430664 2256.162353515625 107.0248031616211 5281.11279296875 118.92395782470703 4158.6416015625 132.0564422607422 4253.35595703125 133.02816772460938 42541.14453125 134.0359649658203 264762.25 160.05172729492188 11920.6943359375 162.46624755859375 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154380 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154380 SCANS=1169 53.615135192871094 1294.09912109375 61.778228759765625 1348.9075927734375 61.970123291015625 43092.60546875 63.96205139160156 10931.6708984375 79.98095703125 215545.28125 88.7725830078125 1487.69287109375 92.05050659179688 5218.171875 107.45027160644531 1583.6470947265625 156.01266479492188 4106.57177734375 167.48495483398438 1804.2674560546875 197.57395935058594 1732.4434814453125 206.0828399658203 2232.88916015625 254.11830139160156 3209.013916015625 317.0970764160156 39184.53515625 361.0864562988281 65169.7734375 363.7511291503906 1745.9310302734375 END IONS BEGIN IONS TITLE=CCMSLIB00016154381 PEPMASS=288.146863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=etazolate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC INCHI=InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18) INCHIAUX=OPQRBXUBWHDHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154381 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154381 SCANS=1973 53.485904693603516 1308.7008056640625 59.574432373046875 1291.10009765625 65.01383972167969 2510.251953125 74.99586486816406 2520.134765625 90.00952911376953 2033.84912109375 90.99105834960938 1712.751220703125 92.02506256103516 2110.81640625 104.02490997314453 1564.654052734375 115.81751251220703 1477.58837890625 117.02098083496094 2172.60888671875 118.04141998291016 5788.671875 119.03673553466797 2117.262451171875 129.3241729736328 1368.682373046875 133.05186462402344 6540.4267578125 145.05181884765625 21253.521484375 146.07237243652344 7462.81689453125 147.0313720703125 5079.599609375 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154386 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154386 SCANS=1300 53.09071350097656 92544.0234375 55.058815002441406 26126.087890625 56.208255767822266 28334.978515625 65.9982681274414 68538.875 75.20648956298828 32174.986328125 79.1635513305664 32487.72265625 82.02973937988281 31448.546875 90.03472137451172 178813.78125 91.0190658569336 100786.1015625 91.0429458618164 47310.36328125 92.05068969726562 40620.73046875 107.03773498535156 266475.28125 108.04550170898438 77457.453125 120.0456771850586 363113.96875 122.0248794555664 79097.5703125 123.04552459716797 119940.9140625 132.0092010498047 662601.3125 133.01730346679688 132651.0625 133.05331420898438 77454.1484375 134.02490234375 1483677.75 134.060791015625 63448.14453125 135.0327606201172 416557.03125 137.7219696044922 38558.7890625 148.04074096679688 394393.96875 149.0484619140625 211312.1875 150.02027893066406 60177.296875 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NAME=SCHEMBL320649 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COCC(C)Oc1cc(C(=O)O)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-17-10-20-16(9-21-17)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25) INCHIAUX=FUXWILOXDPWYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154417 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154417 SCANS=1083 52.135520935058594 1415.3397216796875 52.24821853637695 1474.833984375 52.485286712646484 1446.90869140625 74.9615478515625 1629.8809814453125 91.54961395263672 1372.583740234375 94.01687622070312 3782.4287109375 94.75006103515625 1848.8421630859375 101.82636260986328 1584.75537109375 130.00782775878906 1827.3077392578125 150.0310516357422 132902.1875 164.81101989746094 1744.4429931640625 176.39950561523438 2126.513427734375 178.06240844726562 853581.625 188.41575622558594 1614.9818115234375 383.2453308105469 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INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19) INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154419 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154419 SCANS=1683 55.231441497802734 5837.85302734375 59.01329803466797 19807.79296875 71.31283569335938 3987.78564453125 74.99593353271484 6746.8544921875 75.0588607788086 4433.18359375 78.03414154052734 38416.05078125 85.22560119628906 4812.1533203125 86.73704528808594 4222.44140625 91.63007354736328 3953.1474609375 93.03421783447266 106406.265625 106.02964782714844 72057.671875 107.03751373291016 629189.375 108.04517364501953 23062.6796875 118.02991485595703 13154.4638671875 123.04432678222656 6740.46337890625 132.0455780029297 35815.79296875 134.02474975585938 3804244.0 137.02444458007812 90209.6640625 144.2802734375 5401.064453125 149.0481719970703 5662789.5 150.05593872070312 371333.46875 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154420 SCANS=1562 50.389610290527344 1622.6910400390625 50.41794967651367 1542.5191650390625 55.74891662597656 1509.5494384765625 60.9747314453125 4718.55322265625 65.79117584228516 1630.7518310546875 73.65267944335938 1438.071044921875 78.96551513671875 8291.3779296875 85.46509552001953 1641.40234375 93.03473663330078 5254.25048828125 96.07222747802734 1638.12890625 96.9764175415039 3874.5615234375 119.0502700805664 9430.337890625 122.97042846679688 1466.6226806640625 130.0425262451172 1896.826904296875 133.4366455078125 1726.7310791015625 141.07113647460938 2627.860107421875 142.920166015625 1802.046875 143.05023193359375 14982.4296875 145.06607055664062 9957.7431640625 159.0464630126953 2348.67138671875 161.37454223632812 1896.521728515625 167.05075073242188 7403.64306640625 168.05787658691406 1931.0142822265625 169.06607055664062 140880.296875 170.52304077148438 1755.339111328125 171.04550170898438 6875.17626953125 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INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38) INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154421 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154421 SCANS=1814 51.72414779663086 1826.2681884765625 55.93141555786133 1695.802001953125 80.84314727783203 1819.74072265625 92.05033874511719 163998.03125 92.89757537841797 1959.6290283203125 99.08103942871094 9858.5029296875 111.02015686035156 16357.3857421875 115.3628921508789 2059.3291015625 117.04621124267578 4771.453125 118.029541015625 3196.2724609375 123.50952911376953 1957.2303466796875 125.61246490478516 2084.998291015625 134.02491760253906 11155.951171875 135.02822875976562 2719.58984375 136.0404052734375 232605.765625 154.08706665039062 5004.4716796875 162.01974487304688 38574.265625 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SMILES=FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1 INCHI=InChI=1S/C26H26F6N6/c27-25(28,29)17-6-8-18(9-7-17)34-22-19-10-15-37(23-20(26(30,31)32)5-4-12-33-23)16-11-21(19)35-24(36-22)38-13-2-1-3-14-38/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36) INCHIAUX=MRHHSXHMRZMNIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154424 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154424 SCANS=2868 56.3087158203125 1785.2366943359375 56.610164642333984 1813.55419921875 58.774959564208984 1593.7998046875 64.95423889160156 1861.7435302734375 80.07719421386719 1832.2559814453125 80.39945983886719 1881.973388671875 109.07665252685547 4436.70947265625 118.09180450439453 2020.2313232421875 121.02006530761719 3907.84765625 121.17987823486328 2111.426025390625 132.69863891601562 2125.599853515625 145.02670288085938 7928.8525390625 161.03329467773438 81908.15625 173.32754516601562 2018.6837158203125 210.05316162109375 3066.783935546875 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NAME=phenacetin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154487 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154487 SCANS=1241 53.27433776855469 6240.857421875 54.9014892578125 6142.15576171875 78.03439331054688 118400.375 78.03824615478516 11627.14453125 106.0297622680664 250521.25 110.06684875488281 12135.78125 114.5280990600586 8067.5166015625 121.16437530517578 15256.6865234375 134.0247344970703 6181863.5 135.028076171875 12909.533203125 149.04812622070312 9834616.0 149.27569580078125 8903.677734375 150.0519561767578 22587.947265625 158.9388427734375 25665.646484375 166.7493896484375 15443.6953125 178.0873260498047 649090.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016154488 PEPMASS=260.072838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=flumequine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31 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=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154488 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154488 SCANS=1560 104.7022933959961 1418.9151611328125 118.92417907714844 4445.64404296875 119.92408752441406 2989.919677734375 133.82298278808594 1249.1893310546875 147.04876708984375 1356.1168212890625 160.26333618164062 1747.172607421875 175.04383850097656 155643.125 176.05154418945312 3144.90283203125 184.66091918945312 1332.542236328125 201.05972290039062 8845.640625 207.03372192382812 3224.7890625 213.28196716308594 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Zhao SMILES=CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1 INCHI=InChI=1S/C23H20F2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32) INCHIAUX=LMUCOWDDZMGXCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154519 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154519 SCANS=1143 57.01331329345703 1508.296875 59.466033935546875 1428.9193115234375 73.0080795288086 2796.3271484375 81.02174377441406 26540.236328125 89.56465911865234 1555.172607421875 91.88917541503906 1783.7738037109375 92.90432739257812 1552.5872802734375 93.01457214355469 47316.49609375 95.02497863769531 8259.8095703125 104.84635925292969 1929.987060546875 111.02527618408203 2030.197265625 113.0210952758789 153084.609375 149.02789306640625 11463.671875 158.09815979003906 9383.5009765625 175.04420471191406 22045.59375 220.0884246826172 2039.293212890625 254.13272094726562 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IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=HALOFENATE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25) INCHIAUX=BJBCSGQLZQGGIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154522 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154522 SCANS=1984 54.56133270263672 1728.8006591796875 58.02911376953125 2902.647216796875 60.99251174926758 99894.953125 61.9959602355957 2368.093017578125 62.42900466918945 1845.7694091796875 63.68614959716797 2514.391845703125 67.27630615234375 2098.26220703125 68.99530792236328 8774.40625 72.00873565673828 2951.529296875 72.04496765136719 9321.8994140625 82.02920532226562 3043.0888671875 100.0335693359375 5075.06298828125 100.04029083251953 139830.96875 102.05597686767578 140788.0 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SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154547 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154547 SCANS=796 54.73488998413086 1497.77783203125 55.018218994140625 2152.183837890625 58.005340576171875 1846.86962890625 59.01313781738281 60880.18359375 66.87616729736328 1476.20654296875 68.95054626464844 1477.9736328125 69.03392028808594 4054.560302734375 71.01325225830078 54117.75390625 73.02896881103516 8988.451171875 75.12679290771484 1527.65185546875 81.03421783447266 3862.997802734375 83.01343536376953 3456.607666015625 85.02909088134766 11392.8681640625 87.00858306884766 5114.01806640625 89.02401733398438 72209.6328125 91.889404296875 2381.5830078125 95.01383209228516 2752.328369140625 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25216.61328125 243.0939178466797 30961.796875 244.10035705566406 165148.6875 245.10855102539062 5189668.0 252.46775817871094 27483.15234375 262.7510681152344 26545.994140625 271.087646484375 111125.4921875 281.0852966308594 5730095.0 307.0640869140625 127092.6171875 416.0980224609375 31711.900390625 436.1038513183594 40459.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016154692 PEPMASS=296.086593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Tanaproget [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cn1c(C#N)ccc1-c1cc2c(cc1)NC(=S)OC2(C)C INCHI=InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21) INCHIAUX=PYVFWTPEBMRKSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154692 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154692 SCANS=1866 57.975128173828125 16673.44921875 60.56150817871094 1014.962158203125 63.24259567260742 1097.7403564453125 73.74421691894531 1367.8131103515625 77.39968872070312 1338.5142822265625 79.45484161376953 1251.79052734375 178.0290985107422 3063.389404296875 219.0804901123047 2513.11767578125 220.087890625 7583.8291015625 223.0209197998047 3465.75390625 229.945068359375 2177.697021484375 234.10398864746094 14927.3408203125 236.11964416503906 28300.44921875 238.04489135742188 20192.623046875 242.0726776123047 4056.942138671875 253.07884216308594 1791.099609375 266.05615234375 2232.198486328125 268.0911865234375 7055.8193359375 271.23095703125 1326.944091796875 296.08636474609375 61183.4609375 END IONS BEGIN IONS TITLE=CCMSLIB00016154693 PEPMASS=130.050937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=5-Aminolevulinic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154693 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154693 SCANS=159 57.03398132324219 1447.6573486328125 57.352294921875 907.5816650390625 62.00889587402344 1892.4869384765625 62.676639556884766 918.572021484375 63.0052490234375 2277.366943359375 64.00457763671875 71979.78125 65.00096130371094 85289.78125 68.16157531738281 982.153076171875 69.4404296875 970.2185668945312 71.45576477050781 928.0816650390625 78.20856475830078 951.35888671875 82.81240844726562 947.60693359375 84.83849334716797 884.4080810546875 86.06092071533203 3488.725341796875 88.04008483886719 10725.8623046875 89.0141372680664 1063.6751708984375 110.00788879394531 465726.71875 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52.29646301269531 1110.257568359375 57.00850296020508 2507.7333984375 70.62458038330078 1139.22412109375 102.03465270996094 83959.34375 107.69612121582031 1320.35107421875 114.02669525146484 3206.502197265625 114.03475189208984 64018.45703125 122.96965026855469 2978.408447265625 127.03007507324219 2411.645751953125 128.03765869140625 1997.4783935546875 135.87371826171875 1237.064697265625 142.0409393310547 22184.677734375 146.02462768554688 11338.5390625 157.04067993164062 30569.734375 158.0244903564453 3317.9140625 185.046875 475555.25 188.9395751953125 2107.4541015625 206.9507598876953 1990.2044677734375 211.3237762451172 1592.654541015625 231.0878143310547 2493.219482421875 END IONS BEGIN IONS TITLE=CCMSLIB00016154695 PEPMASS=243.073652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(=O)c1nn(C2OC(CO)C(O)C2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16) INCHIAUX=IWUCXVSUMQZMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154695 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154695 SCANS=194 53.12882995605469 1112.9541015625 59.26054382324219 1149.3189697265625 61.9874153137207 1206.676513671875 68.02461242675781 16968.3828125 68.02754211425781 1375.85302734375 111.03116607666016 152543.984375 116.92709350585938 2542.07080078125 130.92837524414062 1287.6077880859375 155.49215698242188 1279.5626220703125 180.9210662841797 1401.986572265625 208.9010772705078 1308.952392578125 262.7750244140625 1401.13623046875 END IONS BEGIN IONS TITLE=CCMSLIB00016154696 PEPMASS=394.180559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL10806322 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc2c1OC(C)C2 INCHI=InChI=1S/C19H29N3O4S/c1-3-4-7-22-8-5-6-15(22)12-21-19(23)17-11-16(27(20,24)25)10-14-9-13(2)26-18(14)17/h10-11,13,15H,3-9,12H2,1-2H3,(H,21,23)(H2,20,24,25) INCHIAUX=ITVVMWXAZTUXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154696 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154696 SCANS=1480 54.18749237060547 1248.7562255859375 55.82960510253906 1514.21240234375 59.22445297241211 1307.8634033203125 59.715065002441406 1595.6842041015625 61.9697265625 9737.625 63.961944580078125 2946.46728515625 79.98052215576172 52480.8203125 86.0398941040039 1470.229736328125 100.22445678710938 1684.6844482421875 107.02911376953125 1424.5888671875 119.25403594970703 1967.3037109375 149.0609130859375 2008.4378662109375 212.0388946533203 73695.9921875 394.1806640625 65373.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016154697 PEPMASS=270.099863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=zaprinast [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCOc1ccccc1-c1nc(=O)c2n[nH][nH]c-2n1 INCHI=InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19) INCHIAUX=REZGGXNDEMKIQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154697 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154697 SCANS=1155 52.46944808959961 1334.8623046875 57.347721099853516 1347.18310546875 57.3940544128418 1425.4071044921875 58.601478576660156 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TITLE=CCMSLIB00016154698 PEPMASS=309.085911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Laflunimus [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(C(F)(F)F)ccc(NC(=O)C(C#N)=C(O)C2CC2)c1 INCHI=InChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22) INCHIAUX=GDHFOVCRYCPOTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154698 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154698 SCANS=1398 53.26583480834961 1899.5108642578125 54.44021224975586 2475.050048828125 54.44242477416992 4484.5068359375 55.0183219909668 13330.38671875 55.02035903930664 2047.452392578125 65.46847534179688 1938.177978515625 65.9979248046875 304429.3125 66.03428649902344 5447.65576171875 67.00578308105469 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1ncc(S(=O)(=O)Nc2c3[nH]cc(Cl)c3ccc2)cc1 INCHI=InChI=1S/C13H11ClN4O2S/c14-10-7-17-13-9(10)2-1-3-11(13)18-21(19,20)8-4-5-12(15)16-6-8/h1-7,17-18H,(H2,15,16) INCHIAUX=VECXRJVRQUZNTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154699 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154699 SCANS=1591 50.18128967285156 2401.58447265625 54.37053298950195 6303.77978515625 54.47954177856445 3073.89013671875 56.30043029785156 2553.042724609375 58.85993194580078 2619.755615234375 63.96170425415039 12164.072265625 89.84496307373047 2795.674560546875 93.04542541503906 871282.8125 109.04088592529297 4205.48388671875 137.035400390625 5462.99609375 156.00010681152344 4005.24658203125 156.3054962158203 3163.86181640625 156.49595642089844 4000.823486328125 157.00767517089844 1675807.125 163.00689697265625 36735.2109375 164.0147705078125 101805.2109375 198.6920928955078 3182.156494140625 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IONS BEGIN IONS TITLE=CCMSLIB00016154765 PEPMASS=506.201064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_G3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Remibrutinib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154765 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154765 SCANS=1729 50.247283935546875 8389.28515625 51.50572967529297 7128.86181640625 51.60927963256836 9052.431640625 53.309871673583984 8312.44140625 54.08076095581055 8032.1484375 57.7314453125 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SMILES=Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br INCHI=InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27) INCHIAUX=PYGWGZALEOIKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154766 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154766 SCANS=2185 55.643733978271484 18182.546875 56.77445602416992 17104.556640625 57.42718505859375 19935.7890625 61.075164794921875 16778.232421875 63.814292907714844 17850.91015625 65.01409912109375 49509.92578125 78.91863250732422 4074344.25 79.2218017578125 17006.60546875 82.85110473632812 19357.404296875 83.96195983886719 16455.052734375 86.22825622558594 18250.720703125 99.88272857666016 18263.5078125 102.03482055664062 21702.45703125 115.03022766113281 126605.1796875 117.0461196899414 499786.46875 117.9300308227539 686710.0625 142.04116821289062 14343565.0 142.92510986328125 864308.625 145.05352783203125 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154767 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154767 SCANS=1944 51.16056823730469 6340.470703125 51.35783767700195 7647.5859375 52.365440368652344 7334.396484375 53.71052169799805 7721.79736328125 56.56995391845703 7715.3212890625 57.031490325927734 7335.6826171875 61.58911895751953 18515.88671875 67.02977752685547 18550.49609375 68.05026245117188 16545.2109375 68.50479125976562 6746.3525390625 68.99520111083984 193484.40625 70.1007080078125 7704.03857421875 76.01868438720703 41002.61328125 76.59976959228516 8822.044921875 86.19425201416016 9885.796875 111.10834503173828 9874.30859375 118.65674591064453 8120.03662109375 124.62104034423828 8351.44921875 126.015869140625 12204.55859375 145.28472900390625 9433.0 146.0224609375 7205648.5 156.04519653320312 23109.76171875 162.01754760742188 12832.8671875 164.0333251953125 41381.203125 172.34893798828125 10557.1015625 190.01231384277344 663696.5625 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NAME=(-)-Rapamycin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3 INCHIAUX=QFJCIRLUMZQUOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154768 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154768 SCANS=2439 55.036685943603516 2341.9404296875 69.03401947021484 32032.708984375 71.10037231445312 2598.317626953125 73.02914428710938 3457.15234375 87.04485321044922 8756.294921875 92.67216491699219 2671.530517578125 97.06565856933594 31262.322265625 97.84508514404297 2974.866943359375 101.06072235107422 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154769 SCANS=1591 50.65800857543945 11782.8603515625 54.80022048950195 12408.416015625 61.50709533691406 14267.99609375 63.699317932128906 14111.60546875 65.01396942138672 59616.875 69.5699691772461 13114.2138671875 80.04999542236328 19029.216796875 80.70146179199219 17748.310546875 82.4522705078125 16763.767578125 86.38751983642578 15412.8720703125 91.0298843383789 81433.4609375 107.06141662597656 139353.515625 111.03634643554688 5879181.0 116.81822967529297 15245.2275390625 126.08108520507812 14111.6396484375 133.04144287109375 22881.8046875 136.03189086914062 29220.205078125 146.04876708984375 108938.6328125 147.05653381347656 99611.28125 158.33705139160156 16950.10546875 171.04400634765625 738692.875 171.0922393798828 25046.48828125 176.0467529296875 111255.6171875 186.10372924804688 633822.6875 187.08743286132812 21612.861328125 196.08834838867188 84690.1875 198.06732177734375 111875.53125 199.07534790039062 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TITLE=CCMSLIB00016154790 PEPMASS=324.135778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_G7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O INCHI=InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24) INCHIAUX=AYPIJAMXGVYYRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154790 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154790 SCANS=1810 57.988468170166016 5606.23291015625 64.31942749023438 8941.24609375 64.95427703857422 6106.83203125 82.22058868408203 6520.95068359375 84.79682159423828 5866.8095703125 104.64080810546875 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IONS TITLE=CCMSLIB00016154811 PEPMASS=419.164915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_G11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Tienoxolol [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1 INCHI=InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25) INCHIAUX=PHMRLCQEIQGCHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154811 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154811 SCANS=1932 52.92873001098633 1207.0823974609375 82.99576568603516 5021.35009765625 89.39552307128906 1591.8284912109375 96.23231506347656 1410.192138671875 108.54241943359375 1718.6571044921875 134.02467346191406 14770.2841796875 163.03933715820312 1653.1600341796875 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INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154834 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154834 SCANS=1218 51.10237503051758 1577.2178955078125 59.803157806396484 1496.4447021484375 61.220741271972656 1517.9359130859375 69.69652557373047 2015.2735595703125 69.69977569580078 2654.414306640625 85.02912902832031 214841.3125 93.03455352783203 5367.9794921875 95.0132064819336 1645.537109375 98.5594253540039 1779.947998046875 106.04215240478516 2844.72119140625 106.41914367675781 2822.13232421875 106.4255142211914 2928.9033203125 107.05026245117188 7244.6396484375 110.24263000488281 1841.2811279296875 120.08190155029297 797928.25 123.0452651977539 5856.00390625 134.0374298095703 24136.6171875 164.0717315673828 14702.4951171875 233.71047973632812 2009.010498046875 254.11891174316406 1751519.0 307.2299499511719 3327.572998046875 340.156005859375 15365.130859375 END IONS BEGIN IONS TITLE=CCMSLIB00016154835 PEPMASS=284.0931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_E8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Araprofen [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21) INCHIAUX=YYPDYJQOBSZWHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154835 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154835 SCANS=1102 55.841121673583984 1095.8140869140625 70.55033874511719 1241.751953125 90.03501892089844 1617.390869140625 91.04249572753906 15554.9375 98.29649353027344 1341.03564453125 115.92879486083984 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DATACOLLECTOR=Nina Zhao SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1 INCHI=InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3 INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154922 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154922 SCANS=2321 54.85829162597656 10711.69921875 58.52751159667969 7507.65380859375 63.44416427612305 8300.71875 63.96163558959961 51846.63671875 64.96945190429688 88550.1640625 64.97184753417969 7854.724609375 68.99495697021484 350871.46875 77.9651107788086 43847.33203125 79.95677947998047 78481.5703125 82.96028137207031 688780.5625 87.57676696777344 8516.45703125 91.98088073730469 66797.4140625 97.97167205810547 40447.515625 109.75013732910156 10756.787109375 112.50891876220703 9578.6259765625 115.03457641601562 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Buthalial [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CCC1(CC(C)C)C(=O)N=C(S)NC1=O INCHI=InChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) INCHIAUX=QHJOIAXHOQIPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154923 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154923 SCANS=1527 53.044105529785156 5405.7001953125 54.8148078918457 5068.6103515625 57.97515869140625 4171194.0 63.913516998291016 5000.427734375 86.01382446289062 5279.32373046875 87.81198120117188 5314.091796875 100.98155975341797 179126.0 102.41388702392578 5141.4072265625 107.18175506591797 5096.73681640625 108.54226684570312 5028.96923828125 122.5959243774414 5983.859375 136.1132354736328 7031.93798828125 158.925537109375 15043.6435546875 225.03536987304688 8903.9501953125 238.8911590576172 17909.27734375 239.08621215820312 916517.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016154924 PEPMASS=603.330637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Telinavir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44) INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154924 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154924 SCANS=1864 51.36643981933594 1918.70068359375 87.68722534179688 2024.5557861328125 95.02476501464844 10087.302734375 96.00907135009766 6752.12451171875 98.0245361328125 7741.7138671875 100.95206451416016 1918.0738525390625 100.96732330322266 2221.1904296875 113.03572845458984 107927.6875 118.06635284423828 4868.9287109375 141.8351593017578 2111.711669921875 158.0612335205078 9721.033203125 165.5517578125 2116.73681640625 171.05657958984375 3116.8544921875 178.1922149658203 2130.681396484375 217.099365234375 3573.80322265625 218.1566925048828 2477.12841796875 268.07208251953125 4641.49169921875 332.19842529296875 74853.3828125 402.6091003417969 2441.3369140625 486.2544860839844 3240.470458984375 504.26153564453125 35938.50390625 519.0897827148438 2496.63525390625 541.0067138671875 2218.786376953125 544.2040405273438 2635.8095703125 END IONS BEGIN IONS TITLE=CCMSLIB00016154925 PEPMASS=408.102473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL4365146 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12 INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27) INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154925 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154925 SCANS=1684 71.96692657470703 9617.9560546875 73.97026062011719 4666.03759765625 82.21704864501953 3965.0546875 82.31585693359375 3767.8955078125 89.90975952148438 3938.929931640625 93.45543670654297 5261.73291015625 96.42776489257812 8308.11328125 106.89067077636719 4540.005859375 111.42859649658203 4414.81591796875 114.12730407714844 4459.58154296875 114.97343444824219 12595.1015625 117.03465270996094 27158.39453125 119.05015563964844 42423.05859375 121.029541015625 7704.27392578125 145.03018188476562 4644.9521484375 149.0066680908203 10031.107421875 150.01451110839844 249545.078125 151.02194213867188 7190.96435546875 178.00967407226562 29132.0859375 186.5433349609375 4405.33349609375 337.1019592285156 69762.6796875 365.09661865234375 439922.3125 380.1092834472656 7748.5205078125 408.10260009765625 2533148.5 END IONS BEGIN IONS TITLE=CCMSLIB00016154926 PEPMASS=398.143351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Pimodivir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27) INCHIAUX=JGPXDNKSIXAZEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154926 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154926 SCANS=1631 54.36308670043945 1886.8817138671875 55.20947265625 1441.6268310546875 57.22854995727539 1541.2119140625 58.0892333984375 1330.65576171875 58.709617614746094 1242.26171875 60.33466720581055 1646.7657470703125 63.63099670410156 1441.43359375 65.0140380859375 4992.35595703125 66.31604766845703 1378.8179931640625 85.02051544189453 5445.904296875 110.01636505126953 6617.59130859375 135.0368194580078 4215.02685546875 151.0768585205078 2270.92919921875 160.03172302246094 114298.4296875 225.99969482421875 1956.3463134765625 226.05337524414062 4596.314453125 244.06336975097656 9894.2275390625 246.059814453125 423390.15625 378.13726806640625 41290.69921875 398.1433410644531 116128.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016154927 PEPMASS=340.148942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Leminoprazole [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H23N3OS/c1-14(2)12-22(3)18-11-7-4-8-15(18)13-24(23)19-20-16-9-5-6-10-17(16)21-19/h4-11,14H,12-13H2,1-3H3,(H,20,21) INCHIAUX=PSIREIZGKQBEEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154927 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154927 SCANS=2021 61.97014236450195 2389.3525390625 81.53055572509766 1660.826171875 81.92996978759766 1794.6697998046875 103.10323333740234 1862.0921630859375 106.01730346679688 7911.6669921875 115.0302505493164 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154928 SCANS=2251 55.14379119873047 2167.77880859375 63.9616813659668 19738.865234375 64.96977996826172 2377.450927734375 66.11328887939453 1983.0411376953125 66.23194122314453 2116.08740234375 68.00080108642578 3703.955322265625 69.00880432128906 2642.07568359375 79.66197204589844 2367.5966796875 84.94239044189453 1922.32177734375 97.07743072509766 2339.81982421875 100.07662200927734 3291.06591796875 111.16271209716797 2049.6796875 115.92887878417969 2226.13134765625 117.03755187988281 10683.7646484375 125.07189178466797 1044512.75 136.04364013671875 115570.359375 151.05462646484375 6165.63134765625 157.4783477783203 2326.969970703125 224.140625 886657.625 235.11228942871094 94857.265625 239.95443725585938 2288.310546875 250.7834014892578 2315.28466796875 274.1017761230469 12468.30859375 285.0740051269531 46385.36328125 510.2216796875 111312.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016154929 PEPMASS=177.04922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C8_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=14610-11-8 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11) INCHIAUX=UGCOPUIBNABIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154929 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154929 SCANS=1286 51.72657775878906 25920.638671875 57.974647521972656 242738.640625 60.052894592285156 23659.169921875 60.185211181640625 22002.9765625 76.67623138427734 26767.642578125 102.43848419189453 27796.08203125 104.03784942626953 113581.296875 117.04581451416016 2085830.125 129.96224975585938 32636.666015625 130.8397674560547 28490.03125 148.01011657714844 10692012.0 149.01780700683594 34051508.0 150.038330078125 54443.92578125 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IONS BEGIN IONS TITLE=CCMSLIB00016154967 PEPMASS=471.159634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Dovramilast [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2Cc3c(C2=O)c(NC(=O)C2CC2)ccc3)c1 INCHI=InChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27) INCHIAUX=QDZOBXFRIVOQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154967 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154967 SCANS=1822 57.30746078491211 1361.4068603515625 58.242828369140625 1369.4981689453125 63.96174621582031 8056.0654296875 72.72882843017578 1430.7083740234375 74.04627990722656 1762.8482666015625 74.3195571899414 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154968 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154968 SCANS=2198 54.22504806518555 1172.4842529296875 57.765655517578125 1198.0260009765625 68.02477264404297 34093.3046875 68.05728149414062 1518.7579345703125 72.24852752685547 1556.0947265625 81.02153778076172 3493.078125 82.04056549072266 8869.796875 86.83853912353516 1482.1298828125 93.014404296875 3501.59375 96.84944152832031 1300.2469482421875 106.98623657226562 2174.83837890625 108.0205078125 1629.8988037109375 112.24639892578125 1298.271484375 113.0209732055664 2546.948486328125 119.11934661865234 1546.5330810546875 120.16498565673828 1423.58251953125 136.05140686035156 2564.626708984375 137.0594482421875 6119.62548828125 138.0672607421875 4173.37890625 150.09254455566406 2930.47509765625 154.795654296875 1347.49072265625 195.20301818847656 1690.27880859375 200.89280700683594 1639.9556884765625 211.36962890625 1678.484375 233.14083862304688 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Midesteine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O INCHI=InChI=1S/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14) INCHIAUX=MKTVMEMIKNBVHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154971 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154971 SCANS=1632 56.9797248840332 1807.9466552734375 58.238426208496094 1272.5281982421875 58.99522399902344 7413.90283203125 59.59585952758789 1342.5567626953125 59.61420440673828 1287.6275634765625 64.95181274414062 6483.80712890625 77.25589752197266 1365.130126953125 82.99549102783203 164572.125 86.99047088623047 25569.859375 104.98326873779297 1443.3607177734375 105.00128936767578 1829.90185546875 105.24862670898438 1490.4090576171875 119.28462219238281 1437.8154296875 120.97862243652344 34519.66015625 123.32825469970703 1536.365478515625 124.04019165039062 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154973 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154973 SCANS=1451 55.13474655151367 2423.8974609375 59.45619201660156 2325.954833984375 65.99813079833984 2609.626220703125 67.31051635742188 1556.84375 67.69170379638672 1523.1878662109375 70.79373168945312 1427.3798828125 79.33615112304688 1485.389892578125 82.02965545654297 6430.62060546875 94.02996063232422 6766.2294921875 98.06134796142578 3308.88134765625 98.20223236083984 1640.2711181640625 98.4194107055664 1713.374755859375 116.05082702636719 361217.5625 118.0293960571289 1497.508056640625 136.0768585205078 34312.234375 142.0298614501953 18235.609375 144.04556274414062 19916.693359375 159.0325164794922 9128.2880859375 160.04058837890625 169284.40625 162.09234619140625 7428.025390625 178.08755493164062 6181.94580078125 180.10313415527344 14390.50390625 224.09429931640625 1977.9547119140625 249.22442626953125 1759.290771484375 279.15069580078125 3574.75 323.1405334472656 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72.68755340576172 2309.95654296875 81.75663757324219 2368.017822265625 114.97361755371094 5951.50244140625 115.98119354248047 4760.21142578125 117.0348129272461 15580.3330078125 119.05038452148438 31856.259765625 120.30911254882812 2441.591796875 121.03003692626953 3769.547607421875 137.0074462890625 2662.245849609375 137.07215881347656 7557.17138671875 145.02960205078125 20896.79296875 149.006591796875 9123.4130859375 150.01455688476562 126809.0234375 151.02244567871094 44703.00390625 157.06642150878906 3007.74169921875 178.0096893310547 19557.369140625 179.01754760742188 6334.49755859375 193.02093505859375 3005.685791015625 309.89068603515625 2455.166015625 315.1176452636719 43340.11328125 343.1123352050781 282888.46875 386.1182556152344 1096589.875 END IONS BEGIN IONS TITLE=CCMSLIB00016154975 PEPMASS=443.193352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_F9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD159887 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)CSS(=O)(=O)O)CCC32)C1 INCHI=InChI=1S/C22H36O5S2/c1-20(24)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(23)13-28-29(25,26)27)22(16,3)9-8-17(15)21/h14-18,24H,4-13H2,1-3H3,(H,25,26,27) INCHIAUX=JSZXTMCMGNFZDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154975 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154975 SCANS=1481 62.93974304199219 2336.568359375 80.96479797363281 4459771.0 83.06100463867188 2202.48974609375 96.9422378540039 25170.8671875 100.82539367675781 2327.14111328125 230.1767120361328 2791.602294921875 320.583251953125 2957.784912109375 345.2433166503906 8081.89794921875 379.2313537597656 10529.05078125 443.193359375 638793.125 END IONS BEGIN IONS TITLE=CCMSLIB00016154976 PEPMASS=470.21608 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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NAME=3-Methyl-5-phenylhydantoin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN1C(=O)NC(c2ccccc2)C1=O INCHI=InChI=1S/C10H10N2O2/c1-12-9(13)8(11-10(12)14)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,14) INCHIAUX=FAYMRSZJXWFWRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154991 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154991 SCANS=1024 51.8790397644043 972.1309814453125 56.995235443115234 2701.853515625 57.992759704589844 10407.51953125 58.0291748046875 2374.58251953125 59.98461151123047 1077.3946533203125 90.03473663330078 4233.263671875 92.0503158569336 4524.37060546875 102.03485107421875 17979.916015625 102.80349731445312 1337.0396728515625 104.05055236816406 30236.765625 105.54122924804688 1144.5028076171875 118.02982330322266 8939.6259765625 118.15972900390625 1159.116943359375 132.0455322265625 18569.59765625 146.02491760253906 4700.1083984375 147.96527099609375 1865.288330078125 148.04095458984375 1468.2110595703125 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FILENAME=reframe_drugs_neg_P2_F9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=124788-46-1 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnc(N)nc1NC1CC2CCC1C2 INCHI=InChI=1S/C15H24N6O3S/c1-8(2)18-15(22)21-25(23,24)12-7-17-14(16)20-13(12)19-11-6-9-3-4-10(11)5-9/h7-11H,3-6H2,1-2H3,(H2,18,21,22)(H3,16,17,19,20) INCHIAUX=ZJGXCMUCLPBLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016154995 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154995 SCANS=1317 54.93944549560547 1476.3858642578125 56.86405944824219 1443.3017578125 57.212528228759766 1424.33447265625 57.97499465942383 4528.66357421875 61.969970703125 53916.26953125 63.961761474609375 9065.12109375 65.01402282714844 2660.656982421875 67.0294418334961 1944.6922607421875 68.0251235961914 1881.4381103515625 74.58154296875 1726.1658935546875 77.96504974365234 55073.1015625 79.98064422607422 13358.791015625 81.9375991821289 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016154997 SCANS=1971 64.7198486328125 1880.9683837890625 67.8956527709961 1801.802978515625 103.19286346435547 1726.6240234375 106.06620788574219 2391.537841796875 132.04501342773438 9136.59765625 143.06150817871094 23482.556640625 160.0379638671875 28846.5078125 163.24026489257812 2099.279296875 166.010986328125 5152.607421875 169.04039001464844 5797.1279296875 177.2308807373047 1626.4520263671875 186.01708984375 18576.173828125 199.60821533203125 2001.4969482421875 205.0227508544922 1817.8863525390625 215.71485900878906 1754.7398681640625 229.81454467773438 2012.86376953125 258.103759765625 9381.818359375 293.0919494628906 2800.44189453125 302.0953063964844 3148.276123046875 319.07025146484375 137507.46875 435.1441955566406 2979.55859375 445.12823486328125 4008.981689453125 463.13922119140625 212017.4375 465.89361572265625 2554.638427734375 END IONS BEGIN IONS TITLE=CCMSLIB00016154998 PEPMASS=490.119143 CHARGE=1 MSLEVEL=2 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346.0328369140625 71336.5625 401.1112365722656 264397.03125 401.2463073730469 10492.98046875 END IONS BEGIN IONS TITLE=CCMSLIB00016155000 PEPMASS=571.203982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_D10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=chiglitazar [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(c1ccc(F)cc1)c1ccccc1NC(Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O INCHI=InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42) INCHIAUX=QNLWMPLUWMWDMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155000 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155000 SCANS=2025 53.41476058959961 1653.173095703125 54.12872314453125 1680.4678955078125 54.48188018798828 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26910.880859375 345.1632995605469 3550540.25 348.1552429199219 51193.421875 368.16278076171875 35668.34375 388.16900634765625 290825.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016155020 PEPMASS=570.15399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_C4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CB-839 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1 INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38) INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155020 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155020 SCANS=1772 53.94176483154297 2382.8525390625 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SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28) INCHIAUX=BGSOJVFOEQLVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155024 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155024 SCANS=1059 51.067298889160156 1514.241455078125 65.26142120361328 1818.98291015625 70.26488494873047 2022.3077392578125 70.369140625 1683.7662353515625 76.35746002197266 1989.5296630859375 76.7723617553711 1904.8216552734375 78.95848083496094 630174.875 96.9693374633789 165551.171875 116.93293762207031 1631.80078125 128.1841583251953 2032.7799072265625 138.9800567626953 2643.773193359375 262.783935546875 1926.7467041015625 318.5191955566406 1936.8466796875 335.1248474121094 2041.29638671875 411.1579895019531 6980.458984375 423.15948486328125 4203.08203125 441.1685791015625 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DATACOLLECTOR=Nina Zhao SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1 INCHI=InChI=1S/C29H40N6O6/c1-18(2)33-25(37)16-31-29(41)24(15-20-8-6-5-7-9-20)35(4)26(38)17-32-27(39)19(3)34-28(40)23(30)14-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,37)(H,34,40) INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155055 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155055 SCANS=1289 60.4965934753418 1861.759033203125 67.62557220458984 2019.1947021484375 73.04014587402344 6941.9912109375 77.91679382324219 1929.954345703125 87.05613708496094 8816.751953125 87.43516540527344 2104.452392578125 97.04036712646484 4421.0751953125 99.05601501464844 2462.466064453125 101.07196807861328 3545.962158203125 113.03550720214844 5197.44873046875 113.0715560913086 2815.28955078125 115.08744812011719 3630.335693359375 119.0501480102539 3387.441162109375 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155058 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155058 SCANS=2424 58.019073486328125 2324.89501953125 58.06111526489258 2194.6123046875 61.969703674316406 18422.55859375 63.96164321899414 6543.6005859375 75.80204772949219 2346.943115234375 78.97269439697266 12278.2265625 79.98055267333984 128358.1015625 82.15896606445312 2280.5859375 93.95987701416016 3330.41259765625 105.00164794921875 3169.23095703125 113.2031021118164 2334.922607421875 120.01239776611328 927312.125 120.3148193359375 2454.498779296875 163.2315216064453 2748.373779296875 192.99349975585938 51028.56640625 203.0823211669922 2484.797607421875 208.0172119140625 27525.87890625 227.05039978027344 6813.720703125 229.06576538085938 3442.85595703125 255.0435791015625 4289.5654296875 274.0246887207031 2996.19580078125 417.4325866699219 2897.9619140625 437.1859436035156 3335.652587890625 646.21337890625 3999.958251953125 650.8265991210938 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SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31) INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155061 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155061 SCANS=1556 57.37504959106445 1340.776611328125 58.356475830078125 1776.8067626953125 92.76756286621094 1756.390869140625 102.27125549316406 1613.3887939453125 173.08216857910156 14295.0302734375 279.1239929199219 59029.58984375 394.0341491699219 1945.458740234375 END IONS BEGIN IONS TITLE=CCMSLIB00016155062 PEPMASS=267.063201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H11_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=89544-10-5 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CNC(=S)C1(c2cccnc2)CCCC[S+]1[O-] INCHI=InChI=1S/C12H16N2OS2/c1-13-11(16)12(6-2-3-8-17(12)15)10-5-4-7-14-9-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,13,16) INCHIAUX=GKEMHVLBZNVZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155062 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155062 SCANS=1078 51.85886001586914 12728.04296875 51.95845413208008 17897.421875 53.62589645385742 17710.197265625 54.749359130859375 15875.2412109375 57.97510528564453 16661.6484375 58.9953498840332 116519.96875 59.03782272338867 12013.1337890625 62.47343063354492 13422.1396484375 63.961753845214844 171996.9375 64.4571304321289 17959.70703125 64.95193481445312 45226.83984375 70.76719665527344 14562.7841796875 73.01128387451172 24703.30859375 79.93907165527344 562086.375 80.94713592529297 23150.5390625 83.3634033203125 16326.470703125 89.26383972167969 17588.96875 92.0501937866211 326069.6875 92.05547332763672 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TITLE=CCMSLIB00016155091 PEPMASS=444.181848 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_D6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SAR-100842 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155091 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155091 SCANS=1676 51.58498764038086 1486.7890625 63.805458068847656 1293.081787109375 85.76700592041016 1672.0709228515625 108.02133178710938 8807.408203125 109.029541015625 2491.616455078125 115.05542755126953 46334.546875 123.0450668334961 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INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155114 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155114 SCANS=2215 50.92325973510742 1633.2872314453125 57.122684478759766 1806.3612060546875 98.59527587890625 2041.9366455078125 107.05036926269531 13394.2763671875 109.01174926757812 698249.9375 150.05612182617188 62914.96875 150.06820678710938 3490.452392578125 160.04042053222656 4211.91015625 176.0718231201172 43047.90234375 192.06698608398438 8085.39697265625 237.19741821289062 5811.44775390625 263.2134704589844 6286.984375 279.2071228027344 8860.6015625 305.22235107421875 2780.534912109375 438.2779846191406 11765.5029296875 456.2868347167969 87334.1796875 566.30224609375 13394.8369140625 END IONS BEGIN IONS TITLE=CCMSLIB00016155115 PEPMASS=398.05249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A3_id.mzML 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)n(C2CSC(CO)O2)cc1F INCHI=InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14) INCHIAUX=XQSPYNMVSIKCOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155118 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155118 SCANS=555 50.9283447265625 939.4573364257812 52.65764236450195 1084.8673095703125 104.02558898925781 5068.7109375 107.69815826416016 1212.8070068359375 132.02035522460938 3600.790283203125 152.02676391601562 36457.359375 157.59951782226562 1608.3807373046875 166.00811767578125 3554.2197265625 170.0367431640625 1536.289794921875 186.01470947265625 7527.79541015625 236.661376953125 1287.8245849609375 248.33901977539062 1214.2410888671875 END IONS BEGIN IONS TITLE=CCMSLIB00016155119 PEPMASS=234.044189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=quazinone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1C(=O)N=C2Nc3c(CN21)c(Cl)ccc3 INCHI=InChI=1S/C11H10ClN3O/c1-6-10(16)14-11-13-9-4-2-3-8(12)7(9)5-15(6)11/h2-4,6H,5H2,1H3,(H,13,14,16) INCHIAUX=BHZFZYLBVSWUMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155119 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155119 SCANS=1232 51.10936737060547 1397.35693359375 54.35599899291992 1150.3564453125 57.58409881591797 1120.69482421875 63.9802360534668 1090.9835205078125 67.02935791015625 26483.794921875 70.85128784179688 1220.6937255859375 95.02468872070312 50164.5 107.0116195678711 1564.1019287109375 115.98652648925781 1441.6334228515625 142.0406494140625 1585.0458984375 151.0066375732422 3438.12109375 164.0143585205078 1380.160888671875 164.02731323242188 23452.037109375 165.02191162109375 1862.3992919921875 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SPECTRUMID=CCMSLIB00016155120 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155120 SCANS=2045 66.72342681884766 1520.619873046875 77.02001190185547 1557.5853271484375 95.01386260986328 1814.524169921875 108.0216064453125 2393.675048828125 111.56529998779297 1912.349853515625 116.63824462890625 1662.3271484375 122.2508316040039 1637.387451171875 127.07646179199219 54804.39453125 129.07058715820312 3768.466552734375 141.3807373046875 1839.625732421875 155.01657104492188 1768.007080078125 157.06588745117188 9677.7548828125 171.04515075683594 5021.04541015625 173.0609588623047 2061.3251953125 184.05303955078125 72132.5546875 185.06088256835938 539359.8125 313.1446533203125 37027.61328125 417.64239501953125 2203.0322265625 441.2286071777344 49525.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016155121 PEPMASS=497.229599 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A3_id.mzML SEQ=*..* 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TITLE=CCMSLIB00016155158 PEPMASS=1099.415017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Echinomycin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3nc4ccccc4nc3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1nc3ccccc3nc1)C(=O)NC(C)C(=O)N2C INCHI=InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65) INCHIAUX=AUJXLBOHYWTPFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155158 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SPECTRUMID=CCMSLIB00016155180 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155180 SCANS=1779 50.43611526489258 1544.74951171875 55.27752685546875 1417.258056640625 55.432334899902344 1342.6654052734375 87.80005645751953 1747.8583984375 139.05850219726562 2287.414306640625 146.48406982421875 1714.64013671875 152.3791961669922 1671.8446044921875 163.05935668945312 2654.197021484375 164.0177001953125 2003.5711669921875 170.0970916748047 2565.931640625 178.06979370117188 22474.13671875 191.6195526123047 1760.19580078125 204.06590270996094 3379.00537109375 204.0852508544922 64870.91796875 222.05906677246094 5810.7392578125 242.43096923828125 1775.9053955078125 243.18447875976562 1821.2225341796875 247.3992462158203 1739.852294921875 258.13250732421875 38715.953125 270.4150390625 1800.498779296875 290.1586608886719 191627.453125 298.3357849121094 1941.5045166015625 334.1485595703125 15590.810546875 378.55322265625 2318.595703125 408.10321044921875 2161.39892578125 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193.7852325439453 2473.996826171875 197.08316040039062 4438.7939453125 198.0668487548828 2929.591064453125 201.085205078125 2059.018798828125 204.0766143798828 3526.616943359375 211.0625 2462.937255859375 216.2372589111328 2894.025146484375 219.448974609375 2140.2890625 228.08935546875 577669.5 229.0733184814453 12383.283203125 232.44747924804688 2335.80029296875 240.0651092529297 4685.095703125 240.08924865722656 81152.9921875 258.09954833984375 196205.5625 292.1022033691406 2155.2880859375 356.2372741699219 2387.108642578125 376.1420593261719 7541.77392578125 426.2510681152344 8858.623046875 437.5892639160156 2433.731689453125 444.2617492675781 144305.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016155182 PEPMASS=650.243372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_G6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="(E)-(S)-4-[(S)-3-(3,4-Difluorophenyl)-2-(3-{[1-(5-Methyl-isoxazol-3-yl)-methanoyl]-amino}-2-oxo-2H-pyridin-1-yl)-propanoylamino]-5-((S)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid cyclopentyl ester" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(C(=O)Nc2cccn(C(Cc3cc(F)c(F)cc3)C(=O)NC(C=CC(=O)OC3CCCC3)CC3CCNC3=O)c2=O)no1 INCHI=InChI=1S/C33H35F2N5O7/c1-19-15-27(39-47-19)31(43)38-26-7-4-14-40(33(26)45)28(17-20-8-10-24(34)25(35)16-20)32(44)37-22(18-21-12-13-36-30(21)42)9-11-29(41)46-23-5-2-3-6-23/h4,7-11,14-16,21-23,28H,2-3,5-6,12-13,17-18H2,1H3,(H,36,42)(H,37,44)(H,38,43) INCHIAUX=CUXVCXTXZGIJIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155182 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155182 SCANS=2085 55.06061935424805 6367.8896484375 55.063350677490234 8328.517578125 56.44637680053711 2903.2763671875 64.01850128173828 14028.2265625 65.30146026611328 3002.785888671875 65.99775695800781 19229.984375 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INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27) INCHIAUX=DWVANBHPEPSMOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155183 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155183 SCANS=822 51.8686637878418 1485.1417236328125 55.991493225097656 1563.9281005859375 78.95878601074219 487578.96875 79.15496826171875 1649.173828125 87.45044708251953 1817.1942138671875 96.96961975097656 143762.421875 114.4806137084961 1721.052734375 127.809326171875 1676.791015625 132.03147888183594 1987.7978515625 133.03961181640625 36432.76171875 138.98004150390625 8210.912109375 150.98036193847656 15047.294921875 161.23402404785156 1582.8677978515625 192.5393524169922 1680.844970703125 192.99081420898438 5899.10302734375 203.02169799804688 1689.520263671875 211.0013427734375 18794.470703125 216.59805297851562 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IONS TITLE=CCMSLIB00016155212 PEPMASS=717.243113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Granotapide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)C(COC(=O)Cc1cc(C(=O)N(C)C)c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46) INCHIAUX=FPUQGCOBYOXAED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155212 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155212 SCANS=2448 59.32405090332031 1970.001220703125 90.34387969970703 2280.1416015625 100.8919906616211 2162.621826171875 117.03453063964844 36036.71875 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TITLE=CCMSLIB00016155214 PEPMASS=315.151827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Navoximod [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2 INCHIAUX=YGACXVRLDHEXKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155214 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155214 SCANS=1294 52.69110870361328 1082.9769287109375 59.173118591308594 1144.648193359375 60.57143020629883 1091.6201171875 66.1336669921875 1263.099609375 82.44544219970703 1239.7640380859375 101.49134826660156 1416.7314453125 117.30199432373047 1736.685791015625 119.03016662597656 1450.000732421875 131.64637756347656 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155215 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155215 SCANS=1626 53.74501419067383 1590.6693115234375 58.302764892578125 1828.811767578125 63.96181869506836 94282.4921875 64.96965026855469 202809.0 67.01813507080078 1698.880126953125 75.41864776611328 1884.7093505859375 77.16136169433594 1931.1466064453125 82.99568939208984 36951.4921875 88.42535400390625 1686.95849609375 91.98085021972656 27782.658203125 92.05030059814453 3690.688720703125 93.0343246459961 16694.375 93.99657440185547 352267.875 107.97581481933594 2394.7158203125 107.99113464355469 6573.01416015625 108.02159881591797 6350.14892578125 109.02947998046875 158525.84375 110.00718688964844 4921.404296875 120.04551696777344 94970.4296875 121.05333709716797 294497.46875 123.04476928710938 4154.3330078125 132.0470428466797 1927.2469482421875 134.06103515625 5206.03369140625 136.04049682617188 21147.40234375 136.07676696777344 270054.3125 138.00181579589844 5320.4677734375 139.04002380371094 3254.774169921875 151.06375122070312 8608.529296875 156.99644470214844 112067.4140625 170.02821350097656 69314.171875 171.01234436035156 13369.42578125 180.06690979003906 5512.26220703125 185.01499938964844 25421.18359375 186.02401733398438 3779.22705078125 198.02330017089844 4524.6318359375 200.0387725830078 1113653.25 215.0264434814453 11690.951171875 215.3642120361328 1894.9736328125 216.0347137451172 2367.00341796875 217.7332763671875 1873.083251953125 230.0492706298828 185198.484375 275.0501708984375 5630.056640625 290.0731201171875 4270.89404296875 310.13385009765625 2108.41455078125 322.0081481933594 14299.2919921875 337.03314208984375 5519.7783203125 351.215087890625 2836.5712890625 369.0580749511719 58619.69140625 END IONS BEGIN IONS TITLE=CCMSLIB00016155216 PEPMASS=332.038597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Rimeporide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155216 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155216 SCANS=1007 63.77980422973633 1564.58935546875 63.961795806884766 90019.7421875 78.98542022705078 48900.13671875 78.98999786376953 2045.4033203125 119.17198944091797 1609.685302734375 140.70248413085938 1604.0626220703125 162.09271240234375 2128.5166015625 168.02455139160156 12171.2060546875 172.0650177001953 1985.8507080078125 183.0489501953125 11472.3583984375 226.05458068847656 174522.234375 247.0107879638672 31021.75 290.0165710449219 549066.5 315.0130615234375 2660.96728515625 332.0385437011719 189119.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016155217 PEPMASS=290.049481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(C(=O)O)c(NS(=O)(=O)c2ccccc2)cc1 INCHI=InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17) INCHIAUX=HXQLTRSIZRSFTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155217 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155217 SCANS=1186 51.66770935058594 3805.26904296875 52.62070083618164 4385.70361328125 63.961570739746094 46539.19140625 65.03883361816406 6425.095703125 66.65621185302734 4534.25634765625 66.67520141601562 7025.22216796875 79.95664978027344 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TITLE=CCMSLIB00016155218 PEPMASS=287.130496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Irtemazole [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1nc2c(cc(C(c3ccccc3)n3ccnc3)cc2)[nH]1 INCHI=InChI=1S/C18H16N4/c1-13-20-16-8-7-15(11-17(16)21-13)18(22-10-9-19-12-22)14-5-3-2-4-6-14/h2-12,18H,1H3,(H,20,21) INCHIAUX=DCGOMTSIZLGUOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155218 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155218 SCANS=2470 53.881744384765625 1122.93505859375 67.02954864501953 280367.03125 67.74125671386719 1239.889404296875 75.0080795288086 1577.0909423828125 75.26079559326172 1240.9249267578125 81.10704803466797 1224.319580078125 107.91050720214844 1521.7830810546875 131.06114196777344 1909.8218994140625 154.947021484375 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155219 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155219 SCANS=1457 51.321292877197266 1506.4063720703125 51.48100662231445 1561.9371337890625 57.177757263183594 1877.6396484375 65.0136489868164 1995.232177734375 67.02957153320312 5282.20068359375 79.57410430908203 1559.1796875 88.78668975830078 1606.709716796875 121.07703399658203 5295.1865234375 139.0877685546875 26347.138671875 153.02737426757812 1784.490478515625 216.02577209472656 1998.5899658203125 217.03338623046875 13817.7900390625 230.54351806640625 1726.447509765625 231.03695678710938 2181.323486328125 232.04469299316406 2459.07421875 258.0463562011719 3353.652099609375 259.0550537109375 2575.9970703125 287.0751647949219 11346.9375 302.0854187011719 6321.8876953125 357.12689208984375 10025.056640625 394.4783935546875 1957.31005859375 427.16943359375 27310.33203125 447.1761169433594 71712.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016155220 PEPMASS=445.107386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Nicafenine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1 INCHI=InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30) INCHIAUX=XHMFPDMOPBXSDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155220 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155220 SCANS=1928 64.7959213256836 1685.2957763671875 66.5147933959961 1487.778564453125 93.84703063964844 1533.0189208984375 120.95353698730469 1657.7091064453125 177.02362060546875 2235.625244140625 178.00662231445312 2165.111328125 217.07723999023438 18143.7265625 251.03785705566406 15774.857421875 253.0540008544922 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21 INCHI=InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3 INCHIAUX=VHSVKVWHYFBIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155254 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155254 SCANS=2313 50.78330993652344 1430.7401123046875 51.85603332519531 1434.7587890625 57.018402099609375 1836.941162109375 61.3888053894043 1705.4417724609375 78.91842651367188 1281001.75 83.45420837402344 1633.9583740234375 96.73033905029297 1626.3753662109375 179.7086181640625 1959.6744384765625 198.93853759765625 2570.6416015625 208.0769500732422 33057.11328125 208.70367431640625 1981.399658203125 210.09254455566406 125366.03125 250.49642944335938 3992.111572265625 269.2022705078125 2231.789306640625 330.11541748046875 4562.84326171875 333.1638488769531 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=gemcitabine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1 INCHI=InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) INCHIAUX=SDUQYLNIPVEERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155256 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155256 SCANS=199 60.13825225830078 1289.6527099609375 64.34873962402344 1014.982421875 65.01396942138672 2897.222900390625 65.19969177246094 978.1427612304688 65.78024291992188 1203.88037109375 66.68053436279297 1070.228515625 67.02985382080078 1924.68212890625 82.0096435546875 1660.7003173828125 86.3765640258789 1242.5960693359375 87.42848205566406 1221.9755859375 102.01619720458984 1733.7738037109375 109.02086639404297 14422.603515625 109.59314727783203 1233.0733642578125 110.0361099243164 24041.2109375 110.04364776611328 1542.907958984375 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155259 SCANS=1516 58.27522277832031 1468.211181640625 61.24744415283203 1467.2879638671875 74.5239028930664 1554.0068359375 81.04517364501953 2265.782470703125 98.05541229248047 1663.1466064453125 103.01869201660156 1871.85888671875 110.04118347167969 7479.91845703125 130.06614685058594 3845.66796875 134.04104614257812 4788.09814453125 185.07147216796875 3689.6484375 186.08023071289062 15471.875 187.08792114257812 20309.236328125 203.0821533203125 11528.294921875 218.07029724121094 8753.3857421875 225.7436981201172 1781.59765625 259.1247253417969 9566.9033203125 403.60107421875 2102.801513671875 445.20458984375 117028.6796875 END IONS BEGIN IONS TITLE=CCMSLIB00016155260 PEPMASS=313.217547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_E5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=delta-8-tetrahydrocannabinol [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3 INCHIAUX=HCAWPGARWVBULJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155260 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155260 SCANS=2590 53.3260498046875 1293.0716552734375 54.023868560791016 1402.48095703125 56.13277816772461 1290.6231689453125 56.81287384033203 1348.2286376953125 59.83110427856445 1444.378173828125 65.45647430419922 1504.033935546875 67.7981948852539 1790.5670166015625 69.01837158203125 4995.92529296875 70.46842956542969 1772.0465087890625 79.05499267578125 1903.1884765625 81.034423828125 3863.991455078125 89.60072326660156 1885.1148681640625 91.02205657958984 6158.6201171875 96.43046569824219 1454.064697265625 107.05017852783203 8054.4736328125 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INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) INCHIAUX=YPZRWBKMTBYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155271 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155271 SCANS=126 50.01009750366211 1720.411865234375 56.9044189453125 1615.0791015625 57.65580749511719 1774.7747802734375 58.02926254272461 6099.37939453125 63.8450813293457 1763.4896240234375 74.02436828613281 8945.8583984375 82.02918243408203 2271.747802734375 86.02445983886719 4557.4658203125 87.05618286132812 3998.21826171875 99.0564193725586 9854.49609375 101.0715560913086 2191.495361328125 128.03538513183594 39686.71484375 135.05702209472656 3829.384521484375 141.066650390625 3025.408203125 143.04620361328125 46027.07421875 146.04603576660156 2324.550048828125 153.0670623779297 3330.946533203125 160.00746154785156 13942.595703125 167.04660034179688 2623.909423828125 169.06201171875 3680.8955078125 172.0233154296875 2081.356201171875 175.01846313476562 3490.31298828125 177.03367614746094 5667.228515625 179.04554748535156 13376.5537109375 197.05743408203125 6589.78759765625 210.08863830566406 9852.41796875 213.03485107421875 2995.01123046875 254.07830810546875 24100.39453125 272.0888977050781 63151.3671875 272.11724853515625 3938.02783203125 288.06561279296875 12236.595703125 304.06060791015625 19985.19921875 306.0768127441406 147713.5 338.0474853515625 11163.6630859375 471.0215759277344 2545.447998046875 611.1461181640625 15571.4365234375 END IONS BEGIN IONS TITLE=CCMSLIB00016155272 PEPMASS=442.155648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_E12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Pevonedistat [M-H]- 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9055.6015625 442.155517578125 785380.625 END IONS BEGIN IONS TITLE=CCMSLIB00016155273 PEPMASS=262.094791 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_E12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Filociclovir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc2c(ncn2C=C2CC2(CO)CO)c(=O)[nH]1 INCHI=InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19) INCHIAUX=KMUNHOKTIVSFRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155273 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155273 SCANS=684 53.182064056396484 1113.457763671875 56.176963806152344 1102.829833984375 58.08740997314453 1199.6593017578125 87.43209075927734 1663.2734375 107.03608703613281 1893.8922119140625 108.020751953125 2547.811279296875 126.03101348876953 4883.27490234375 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INCHIAUX=IXOXBSCIXZEQEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155278 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155278 SCANS=652 59.187747955322266 1825.4957275390625 66.00890350341797 11746.005859375 87.00889587402344 1793.6812744140625 90.00978088378906 2006.8974609375 105.02043914794922 2417.17919921875 106.02833557128906 30547.169921875 119.03620910644531 3427.909423828125 132.03158569335938 81052.2109375 146.04705810546875 2775.831787109375 149.03424072265625 231086.09375 151.83291625976562 1702.316162109375 162.04251098632812 9661.5615234375 163.0496826171875 7948.6552734375 164.057861328125 1129067.75 178.07373046875 3756.029541015625 191.04525756835938 2685.828369140625 206.0491485595703 2101.155517578125 206.06832885742188 39661.6171875 234.0634307861328 3314.775634765625 236.07896423339844 1955.0123291015625 236.99330139160156 1585.97802734375 263.7724609375 1841.116455078125 264.0739440917969 12611.9619140625 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TITLE=CCMSLIB00016155282 PEPMASS=283.097724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_E12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Caffeic acid phenethyl ester [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(C=Cc1cc(O)c(O)cc1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2 INCHIAUX=SWUARLUWKZWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155282 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155282 SCANS=1906 52.14910888671875 5051.4853515625 55.552085876464844 10609.7509765625 59.74798583984375 5498.60791015625 78.95903778076172 6798.8447265625 83.1911849975586 5665.59716796875 89.03971862792969 5301.75732421875 90.98013305664062 6211.5927734375 91.05536651611328 15493.7880859375 91.7266616821289 5841.80126953125 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TITLE=CCMSLIB00016155357 PEPMASS=518.078541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_A2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=TAK-243 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31) INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155357 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155357 SCANS=1724 73.81266021728516 2238.23046875 77.96502685546875 3404.420654296875 79.95687866210938 89888.6015625 85.8216781616211 2048.576416015625 95.97582244873047 2094678.0 132.58201599121094 2355.947998046875 280.75140380859375 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155378 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155378 SCANS=1311 53.183067321777344 4387.45361328125 55.32783889770508 4534.56103515625 59.85228729248047 5142.77783203125 90.90816497802734 4854.22314453125 105.16792297363281 5380.912109375 110.941162109375 73738.421875 120.04558563232422 365955.15625 160.04042053222656 24107.1484375 228.85060119628906 6175.09375 231.99362182617188 12293.869140625 END IONS BEGIN IONS TITLE=CCMSLIB00016155379 PEPMASS=307.120342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C2_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=nifenazone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C 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[M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12 INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27) INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155380 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155380 SCANS=1343 50.33933639526367 1250.84130859375 74.6937255859375 1772.281494140625 93.03453826904297 4930.83740234375 98.06063079833984 1686.7415771484375 100.07676696777344 3806.084228515625 126.44403076171875 1658.7510986328125 130.91873168945312 2076.001708984375 162.07667541503906 3587.710693359375 167.00242614746094 15962.1279296875 167.36004638671875 1776.1356201171875 176.0026092529297 2314.250732421875 185.7364501953125 1738.44091796875 200.02764892578125 16208.9462890625 207.05665588378906 48014.90234375 217.0540008544922 3293.042236328125 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Picartamide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN=C(S)C1(c2ccccn2)CCCS1 INCHI=InChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14) INCHIAUX=ITNLONMDUMHEOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155382 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155382 SCANS=1391 59.2297477722168 1182.838623046875 59.428070068359375 1321.7337646484375 83.10623931884766 1381.69189453125 85.00624084472656 1363.460205078125 87.44544219970703 1227.51953125 90.99116516113281 5466.57763671875 102.27910614013672 1277.9794921875 107.061767578125 2080.675537109375 116.41629791259766 1356.300537109375 116.92859649658203 1855.6317138671875 132.04556274414062 12159.9091796875 136.02264404296875 620765.375 146.06103515625 5570.7802734375 150.00184631347656 1765.5257568359375 150.03817749023438 4453.53125 150.99459838867188 1522.047607421875 160.02284240722656 7038.24658203125 164.05404663085938 54953.04296875 178.03298950195312 5336.77880859375 203.0650634765625 2454.38525390625 206.28041076660156 1310.9627685546875 215.63450622558594 1589.5623779296875 236.9149932861328 1556.6949462890625 237.0526885986328 61515.6015625 END IONS BEGIN IONS TITLE=CCMSLIB00016155383 PEPMASS=483.175507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=HALOBETASOL PROPIONATE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3 INCHIAUX=BDSYKGHYMJNPAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155383 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155383 SCANS=2119 51.685829162597656 1463.1337890625 73.02888488769531 8093.93994140625 85.572998046875 1889.796875 86.28914642333984 1595.6943359375 91.93714904785156 1797.1158447265625 93.20220947265625 1693.11181640625 102.7593765258789 1865.4534912109375 106.9862060546875 4397.9091796875 133.06593322753906 2157.859130859375 157.06654357910156 2008.734130859375 163.3749542236328 1954.4036865234375 168.56504821777344 1902.4954833984375 173.09658813476562 3664.474609375 182.68045043945312 1824.36279296875 185.0609130859375 2988.783447265625 189.0921173095703 4904.58349609375 192.36097717285156 1865.4630126953125 209.0983428955078 3419.1044921875 220.08984375 2906.398681640625 254.3125457763672 1794.74609375 333.15277099609375 2872.186279296875 351.19793701171875 3894.26123046875 373.1974792480469 3202.98095703125 379.1943664550781 2843.952392578125 427.19390869140625 9988.2548828125 445.157958984375 3166.971923828125 447.19879150390625 127424.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016155384 PEPMASS=591.264908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=sparsentan [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155384 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155384 SCANS=2102 54.06769561767578 2146.830810546875 54.538291931152344 1954.199951171875 57.28430938720703 2329.1298828125 63.96159362792969 39630.25 63.964630126953125 3576.068359375 71.2094955444336 2110.33740234375 72.86766052246094 2080.470703125 90.60218811035156 2427.878662109375 92.05015563964844 2782.86767578125 94.64664459228516 2871.62158203125 94.65170288085938 6171.0419921875 95.0249252319336 4437.8076171875 110.06234741210938 2513.58837890625 116.92872619628906 3611.253662109375 121.04082489013672 8309.1865234375 121.80673217773438 2645.00927734375 138.0797576904297 24527.798828125 139.08753967285156 9734.419921875 149.09925842285156 2460.68115234375 151.08753967285156 7278.35986328125 164.0955810546875 45291.59375 175.1240234375 8114.16015625 193.1345672607422 2816198.75 237.98196411132812 2796.5810546875 241.73104858398438 2614.852294921875 359.2133483886719 16597.52734375 375.56439208984375 2910.009033203125 387.209716796875 3888.533203125 433.25164794921875 5339.3408203125 435.1723937988281 3905.2890625 481.2168273925781 584972.875 591.2647094726562 1026048.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016155385 PEPMASS=103.040203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=3-hydroxybutyric acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(O)CC(=O)O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHIAUX=WHBMMWSBFZVSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155385 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155385 SCANS=146 53.43682098388672 1269.0606689453125 56.6397705078125 973.3776245117188 57.033931732177734 8043.5107421875 59.01317596435547 1712701.375 60.48588562011719 956.661376953125 60.9864501953125 18957.01953125 60.992591857910156 1373.176513671875 61.52800369262695 1166.708740234375 70.22051239013672 1124.3345947265625 85.39723205566406 1109.3682861328125 102.96463012695312 13208.9033203125 102.97566986083984 11505.080078125 103.00369262695312 3203.57421875 103.0400619506836 247331.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016155386 PEPMASS=365.175647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME="4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthoyloxy)benzoic acid" [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C INCHI=InChI=1S/C23H26O4/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)21(26)27-16-8-6-15(7-9-16)20(24)25/h6-9,12-13H,10-11H2,1-5H3,(H,24,25) INCHIAUX=XUBZEGVXYCHVGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155386 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155386 SCANS=2107 56.770118713378906 1585.581298828125 58.36591339111328 1437.463134765625 62.4200325012207 1471.5230712890625 63.06260681152344 1468.2772216796875 63.517791748046875 1399.930419921875 64.73161315917969 1563.1402587890625 74.06560516357422 2478.971435546875 75.33333587646484 2215.521240234375 76.01952362060547 1465.2366943359375 81.80006408691406 1645.404296875 93.03433990478516 148817.65625 123.84860229492188 1653.3380126953125 138.19674682617188 1676.5672607421875 155.57643127441406 1594.6932373046875 175.8683624267578 1944.0560302734375 180.23963928222656 1703.4625244140625 201.16473388671875 62465.375 229.46925354003906 1904.830078125 245.15476989746094 484024.0 321.18634033203125 66532.171875 325.22283935546875 1930.419921875 365.17578125 565084.625 END IONS BEGIN IONS TITLE=CCMSLIB00016155387 PEPMASS=227.082923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ozagrel [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)C=Cc1ccc(Cn2ccnc2)cc1 INCHI=InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17) INCHIAUX=SHZKQBHERIJWAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155387 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155387 SCANS=597 57.2747802734375 1135.7515869140625 61.98746871948242 1645.318603515625 67.02949523925781 282522.15625 67.58287048339844 1510.2728271484375 67.58924865722656 983.1677856445312 68.69331359863281 1201.3095703125 73.95970916748047 1392.951171875 98.9722900390625 1328.256591796875 100.96739959716797 4889.369140625 183.09278869628906 150598.078125 206.203857421875 1538.0516357421875 220.95120239257812 1500.1556396484375 227.08290100097656 41785.4453125 246.36099243164062 1512.3843994140625 END IONS BEGIN IONS TITLE=CCMSLIB00016155388 PEPMASS=348.167875 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=N6-Cyclohexyladenosine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OCC1OC(n2cnc3c(NC4CCCCC4)ncnc32)C(O)C1O INCHI=InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20) INCHIAUX=SZBULDQSDUXAPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155388 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155388 SCANS=1221 51.28664779663086 1187.2335205078125 57.81783676147461 1498.4256591796875 58.15428161621094 1354.203857421875 82.01007080078125 1522.3907470703125 85.22937774658203 1847.359375 92.02519989013672 3282.001953125 106.02857208251953 7007.45947265625 107.03600311279297 2347.734375 124.44454956054688 1892.1351318359375 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1124.2998046875 58.145835876464844 1054.5614013671875 61.96968460083008 7238.66796875 63.96160125732422 12060.28515625 76.9697036743164 2446.948974609375 78.97297668457031 2268.03125 78.98527526855469 30441.587890625 93.95974731445312 2163.099853515625 94.13069152832031 1545.4354248046875 97.32548522949219 1367.6766357421875 104.91983032226562 1369.873046875 108.78814697265625 1444.5029296875 137.80416870117188 1409.2664794921875 158.04847717285156 181070.390625 164.2820281982422 1447.67578125 172.0494842529297 3007.13037109375 172.06419372558594 53131.203125 187.0876007080078 11561.16015625 226.53736877441406 1337.8358154296875 236.02627563476562 112775.3046875 251.0497589111328 264791.375 END IONS BEGIN IONS TITLE=CCMSLIB00016155390 PEPMASS=204.033662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Telmesteine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)N1CSCC1C(=O)O INCHI=InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10) INCHIAUX=XBJWOGLKABXFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155390 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155390 SCANS=201 61.68799591064453 932.6114501953125 71.5584716796875 1158.3846435546875 77.6973648071289 1082.385498046875 86.02448272705078 14525.26171875 100.96772003173828 1083.6343994140625 114.05618286132812 122916.921875 162.98867797851562 1566.9656982421875 204.03341674804688 4077.97021484375 END IONS BEGIN IONS TITLE=CCMSLIB00016155391 PEPMASS=374.1511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C6_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=AFN-1252 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26) INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155391 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155391 SCANS=1696 57.57123947143555 1424.7384033203125 61.38491439819336 1332.11083984375 77.0628662109375 1361.3839111328125 93.03423309326172 10097.935546875 100.96736907958984 3663.767822265625 111.02777862548828 1749.2728271484375 119.0501708984375 3816.2373046875 130.0661163330078 2124.38134765625 131.05088806152344 1545.7891845703125 143.06112670898438 8472.1953125 145.04022216796875 2137.280517578125 145.06625366210938 2811.891357421875 146.27682495117188 1885.86962890625 147.0563201904297 6767.7802734375 147.0824432373047 1955.5177001953125 157.0411376953125 1999.2894287109375 161.59750366210938 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FILENAME=reframe_drugs_neg_P3_F7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD160613 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OCC1OC(n2cnc3c(NC4CCCC4O)ncnc32)C(O)C1O INCHI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19) INCHIAUX=GYWXTRVEUURNEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155435 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155435 SCANS=848 56.94212341308594 1309.181640625 76.55404663085938 1400.58203125 87.44544982910156 1569.29931640625 133.03955078125 12061.1884765625 134.03794860839844 2500.4775390625 134.04737854003906 32408.353515625 146.04750061035156 1869.1552734375 200.0943145751953 18980.1171875 203.5740203857422 1397.97802734375 216.08970642089844 1971.0274658203125 218.10479736328125 243652.125 247.9246826171875 1449.4375 279.4430236816406 1674.36767578125 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155.06224060058594 4813.78125 159.05638122558594 40120.0234375 163.05015563964844 4740.27685546875 167.0619659423828 7159.42578125 177.06692504882812 221026.53125 194.70510864257812 6804.7978515625 195.07733154296875 39513.0625 215.0846710205078 9466.587890625 235.10975646972656 9160.220703125 238.0833740234375 124347.6875 265.1192932128906 63996.40625 285.125732421875 521172.125 308.125732421875 49264.734375 312.26300048828125 3821.224853515625 328.1311950683594 65897.3125 353.48089599609375 4460.14599609375 END IONS BEGIN IONS TITLE=CCMSLIB00016155437 PEPMASS=404.16803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Nebivolol [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 INCHIAUX=KOHIRBRYDXPAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155437 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155437 SCANS=2167 58.31784439086914 1308.890869140625 61.225372314453125 1508.598388671875 77.19731140136719 1375.3050537109375 82.06568145751953 1869.2562255859375 93.84819793701172 1641.96142578125 100.87965393066406 1674.6759033203125 102.59673309326172 1338.5172119140625 103.0868911743164 1524.5677490234375 111.02525329589844 3070.969970703125 124.03292846679688 6514.4072265625 124.51683044433594 1563.6156005859375 125.04039764404297 11377.619140625 137.04063415527344 3978.077392578125 151.0563507080078 55551.89453125 167.05029296875 2339.96923828125 175.05662536621094 2860.786376953125 192.08258056640625 1877.737060546875 206.09864807128906 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Brequinar [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155439 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155439 SCANS=1274 54.81732177734375 1682.7391357421875 72.67636108398438 1727.0589599609375 74.66754913330078 1759.3846435546875 75.02332305908203 2792.94189453125 79.2493667602539 1745.41748046875 95.02985382080078 2989.29443359375 96.46541595458984 1932.479248046875 100.01918029785156 5162.57861328125 130.81393432617188 2192.244873046875 133.0001678466797 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INCHI=InChI=1S/C18H15BrN4O3/c1-23-10-15(19)16(22-23)11-4-2-5-12(8-11)20-17(25)18(26)21-13-6-3-7-14(24)9-13/h2-10,24H,1H3,(H,20,25)(H,21,26) INCHIAUX=ZWNVTOFIFFJZJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155440 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155440 SCANS=1816 51.52400207519531 1582.651123046875 54.14705276489258 1728.8590087890625 62.56998825073242 1769.6571044921875 62.6690788269043 1816.1036376953125 65.03900909423828 23635.240234375 65.9335708618164 2010.4937744140625 65.99796295166016 12865.33203125 66.03076934814453 4394.283203125 66.0343017578125 80617.6015625 67.0183334350586 96379.1015625 67.090576171875 1985.626953125 74.99623107910156 3234.1142578125 78.91841888427734 887464.0 90.03467559814453 3289.285888671875 91.01856231689453 14234.83203125 94.02982330322266 5039.8564453125 100.96723937988281 2699.85205078125 108.04542541503906 1342092.25 112.54907989501953 2045.386962890625 118.02986145019531 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Inosine 5'-sulfate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1nc[nH]c2c1ncn2C1OC(COS(=O)(=O)O)C(O)C1O INCHI=InChI=1S/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20) INCHIAUX=IGYLPKLXFDOQGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155441 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155441 SCANS=175 51.213645935058594 1811.081787109375 66.61354064941406 2134.600341796875 71.01323699951172 3477.667724609375 73.40217590332031 1613.517333984375 79.95684051513672 12297.783203125 80.96478271484375 14197.05859375 85.02922058105469 4045.41015625 87.43572235107422 2083.94921875 92.02517700195312 48034.625 95.95184326171875 2727.858154296875 96.95994567871094 659464.4375 101.02428436279297 7847.375 113.02445220947266 7853.90234375 125.56746673583984 1798.45703125 135.03134155273438 340801.75 138.97042846679688 17802.498046875 150.96998596191406 2740.595703125 152.98651123046875 4335.30810546875 166.96522521972656 3904.712158203125 210.99197387695312 281061.375 236.13807678222656 1972.3311767578125 267.04449462890625 3652.181884765625 267.0736389160156 67588.03125 347.03057861328125 719523.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016155442 PEPMASS=426.219252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD161486 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1 INCHI=InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32) INCHIAUX=CMNGXYDMBZROEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155442 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155442 SCANS=1691 63.30021286010742 2010.2171630859375 71.4048843383789 1789.601318359375 71.95555114746094 1853.4979248046875 146.07232666015625 2624.5986328125 148.39918518066406 2586.290283203125 159.0801544189453 148981.65625 172.08837890625 7879.537109375 174.10365295410156 2252068.75 191.07005310058594 69244.9765625 191.08731079101562 4010.46044921875 207.11798095703125 340672.3125 220.8062286376953 2069.43505859375 221.14578247070312 2028.40625 251.10812377929688 48968.90234375 330.92315673828125 2340.071044921875 380.213623046875 5991.38232421875 426.21893310546875 142399.0625 444.16845703125 2341.245361328125 END IONS BEGIN IONS TITLE=CCMSLIB00016155443 PEPMASS=397.15199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Camostat [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155443 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155443 SCANS=1548 55.4149284362793 1666.8642578125 60.42811584472656 1508.634521484375 62.94327163696289 1717.744873046875 70.86477661132812 1615.7955322265625 71.61397552490234 1972.422607421875 74.06069946289062 2019.97900390625 86.06074523925781 13079.2451171875 95.73843383789062 1456.2938232421875 96.8080062866211 1444.266845703125 101.7186279296875 1616.3538818359375 102.05613708496094 2525.646240234375 104.0782470703125 1634.8516845703125 106.04235076904297 22751.447265625 107.05015563964844 6284.9599609375 108.02176666259766 6821.4921875 123.04524993896484 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Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20) INCHIAUX=HTCJUBZBSJQWBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155469 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155469 SCANS=1728 57.44099426269531 1058.090087890625 85.95957946777344 1320.2659912109375 100.96727752685547 6979.205078125 103.74283599853516 1414.700439453125 105.48798370361328 1290.10400390625 105.95779418945312 1691.540283203125 111.74921417236328 1379.5943603515625 125.10836029052734 5390.8828125 136.0315704345703 30504.85546875 149.96075439453125 2050.4345703125 161.02732849121094 3497.88916015625 163.04217529296875 8512.3994140625 165.9553985595703 3553.579345703125 176.0377197265625 1561.9447021484375 178.05345153808594 58203.01171875 188.22994995117188 1469.8028564453125 262.1473388671875 146030.78125 264.12554931640625 1466.8560791015625 292.1578063964844 84842.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016155470 PEPMASS=597.292998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_F3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1 INCHI=InChI=1S/C31H42N4O8/c32-19-31(35-17-16-24(33)34-30(35)39)26(42-29(38)22-14-8-3-9-15-22)25(41-28(37)21-12-6-2-7-13-21)23(43-31)18-40-27(36)20-10-4-1-5-11-20/h16-17,20-23,25-26H,1-15,18H2,(H2,33,34,39) INCHIAUX=LDMHGZNGHLJRGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155470 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155470 SCANS=2408 64.01868438720703 4934.38818359375 65.00265502929688 4692.251953125 65.01387786865234 145859.34375 67.02963256835938 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BEGIN IONS TITLE=CCMSLIB00016155495 PEPMASS=344.107511 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C5_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Bms 182874 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C INCHI=InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3 INCHIAUX=MJRGSRRZKSJHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155495 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155495 SCANS=1334 63.96170425415039 4767.0625 66.03421783447266 2732.9150390625 77.96487426757812 1635.7593994140625 79.98077392578125 3313.411376953125 82.02950286865234 1886.43896484375 87.42872619628906 1557.3272705078125 95.7587661743164 1559.105224609375 97.06967163085938 1425.16259765625 109.04053497314453 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NAME=zalcitabine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)n(C2CCC(CO)O2)cc1 INCHI=InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14) INCHIAUX=WREGKURFCTUGRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155503 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155503 SCANS=353 61.39232635498047 1118.96875 67.02960205078125 1799.4505615234375 71.99750518798828 1173.279296875 107.06165313720703 5435.2470703125 126.05616760253906 2088.766845703125 167.0825958251953 9208.9326171875 209.3526153564453 1280.0318603515625 210.08775329589844 2550.80224609375 END IONS BEGIN IONS TITLE=CCMSLIB00016155504 PEPMASS=225.032745 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_A10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=alclofenac [M-H]- PI=Pieter Dorrestein 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DATACOLLECTOR=Nina Zhao SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1 INCHI=InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33) INCHIAUX=YAAQYJCOIFNMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155552 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155552 SCANS=1900 60.2692756652832 2132.23779296875 62.96356964111328 9545.453125 69.58651733398438 2027.026611328125 73.7179946899414 1931.6661376953125 76.71000671386719 2000.2296142578125 76.97930908203125 17061.279296875 78.9585952758789 97865.1171875 79.03225708007812 2495.389404296875 87.04507446289062 4166.51513671875 91.0301513671875 3639.218994140625 93.0343246459961 14625.83984375 103.99061584472656 58088.3203125 105.97019958496094 3258.497314453125 113.96131134033203 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_C9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=utatrectinib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)Oc1n[nH]c(-n2cnc3c2nc(NC(C)c2ncc(F)cn2)cc3)c1 INCHI=InChI=1S/C18H19FN8O/c1-10(2)28-16-6-15(25-26-16)27-9-22-13-4-5-14(24-18(13)27)23-11(3)17-20-7-12(19)8-21-17/h4-11H,1-3H3,(H,23,24)(H,25,26) INCHIAUX=AYOOGWWGECJQPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155599 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155599 SCANS=1633 51.57618713378906 1531.218505859375 59.458534240722656 1320.813232421875 63.618343353271484 1476.3319091796875 68.47062683105469 1498.353271484375 85.92871856689453 1699.2567138671875 106.98636627197266 1637.8887939453125 108.9209976196289 1656.8575439453125 116.02578735351562 4009.996337890625 117.29842376708984 1566.750732421875 132.0442657470703 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Zhao SMILES=CC1c2ccccc2Cn2cc3C(=O)c4c(cccc4OP(=O)(O)OCc4ccccc4)C(=O)c3c12 INCHI=InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33) INCHIAUX=UXTSQCOOUJTIAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155600 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155600 SCANS=1360 52.333980560302734 1486.8839111328125 59.91164779663086 1450.30908203125 78.95886993408203 7199.68310546875 84.18083953857422 1739.2911376953125 87.57347869873047 1824.65185546875 90.70472717285156 1555.50146484375 95.13786315917969 1777.2264404296875 96.96977233886719 11049.4658203125 161.9819793701172 1844.895751953125 310.0877990722656 6474.27099609375 312.0670166015625 4980.6005859375 313.07452392578125 5114.53857421875 326.0843505859375 2231.00830078125 328.0982360839844 100215.828125 344.5342712402344 1797.4437255859375 349.9198303222656 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FILENAME=reframe_drugs_neg_P3_C12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL169458 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1 INCHI=InChI=1S/C18H18N2O2/c1-3-12-8-7-9-13(4-2)16(12)20-17(21)14-10-5-6-11-15(14)19-18(20)22/h5-11H,3-4H2,1-2H3,(H,19,22) INCHIAUX=HJBJGSGWHRZAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155617 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155617 SCANS=1769 59.38303756713867 8913.98046875 63.862613677978516 10158.404296875 67.962890625 7948.8681640625 68.85940551757812 8926.2421875 84.22960662841797 9462.90234375 90.03499603271484 11924.8046875 91.9547119140625 9398.810546875 93.41999053955078 9941.6181640625 112.83709716796875 10418.3740234375 116.03800201416016 21447.177734375 116.96145629882812 10634.3310546875 118.02992248535156 1170848.625 129.98341369628906 9592.6435546875 134.07369995117188 15968.484375 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INCHIAUX=DSLZVSRJTYRBFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155622 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155622 SCANS=125 55.018089294433594 5407.40283203125 57.03388214111328 37089.19921875 59.01314926147461 48838.9921875 68.99751281738281 4275.453125 71.01329803466797 92474.1484375 71.38473510742188 1248.127685546875 72.9925308227539 20039.390625 75.00820922851562 11530.6357421875 76.46548461914062 1288.921142578125 83.013427734375 8603.328125 84.02129364013672 12107.9775390625 84.3469009399414 1370.1949462890625 85.02912902832031 444603.875 86.77489471435547 1372.9830322265625 87.00855255126953 10514.9951171875 89.02408599853516 41098.7890625 98.97189331054688 2495.666748046875 101.02462768554688 3436.932373046875 102.34282684326172 1447.09130859375 103.00360870361328 15535.7470703125 115.00359344482422 4844.34033203125 121.02960205078125 1411.1822509765625 129.0194854736328 27689.525390625 133.01434326171875 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INCHIAUX=DQDAYGNAKTZFIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155624 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155624 SCANS=1343 69.54747009277344 8474.763671875 73.88903045654297 11366.251953125 73.89250946044922 12254.966796875 93.0345687866211 101406.6875 107.05033111572266 15589.5732421875 115.0552749633789 43734.14453125 117.034912109375 13530.83203125 117.07105255126953 111391.2109375 129.0712127685547 22055.734375 130.04225158691406 38498.29296875 138.4047088623047 10633.6611328125 143.05056762695312 12007.1005859375 147.42013549804688 10358.208984375 155.0868377685547 42068.9765625 159.08184814453125 10041.7431640625 172.66751098632812 10385.7978515625 190.51763916015625 10384.59375 205.0653533935547 13348.595703125 206.07376098632812 225730.734375 215.0872039794922 87992.4140625 217.10226440429688 94683.5 219.08151245117188 41638.35546875 222.06903076171875 23781.189453125 233.09693908691406 134534.8125 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66.43753814697266 2197.275634765625 73.0289535522461 2677699.75 93.21248626708984 2105.92626953125 146.02479553222656 117038.4375 153.08624267578125 2519.732421875 153.89083862304688 2196.919677734375 215.75559997558594 3044.171875 296.5948791503906 2687.125 299.19281005859375 2455.396484375 327.4200744628906 2953.005859375 339.08770751953125 2607.38671875 END IONS BEGIN IONS TITLE=CCMSLIB00016155626 PEPMASS=172.991502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_D4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=4-Hydroxybenzenesulfonic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=S(=O)(O)c1ccc(O)cc1 INCHI=InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10) INCHIAUX=FEPBITJSIHRMRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155626 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155626 SCANS=156 54.89427947998047 1646.0279541015625 65.00096893310547 15213.8603515625 72.93451690673828 1552.643798828125 79.9568862915039 699176.6875 80.96492004394531 2762.191162109375 81.03399658203125 6424.6259765625 85.0073471069336 4386.248046875 85.02932739257812 6655.90966796875 93.03429412841797 76862.640625 95.0135726928711 5374.92138671875 108.02161407470703 98496.4609375 109.02946472167969 139257.1875 111.00868225097656 3850.297607421875 111.04488372802734 2260.91064453125 123.00888061523438 4127.38525390625 129.05580139160156 3471.037353515625 152.99241638183594 8788.4521484375 154.9473876953125 7249.216796875 164.53033447265625 2187.236572265625 170.9059600830078 4254.279296875 171.98373413085938 2492.673095703125 172.99136352539062 3145401.25 173.99481201171875 5245.294921875 190.91307067871094 2407.8935546875 END IONS BEGIN IONS TITLE=CCMSLIB00016155627 PEPMASS=1267.559448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_D4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ioxaglic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)NCCO)c(I)c(C(=O)O)c2I)c(I)c(N(C)C(C)=O)c1I INCHI=InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43) INCHIAUX=TYYBFXNZMFNZJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155627 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155627 SCANS=736 58.823516845703125 4141.33740234375 74.93964385986328 3860.949462890625 104.09032440185547 4458.384765625 117.05152893066406 4932.4833984375 126.90497589111328 1236884.0 147.70335388183594 4325.27587890625 212.4579315185547 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1655.5386962890625 69.5831527709961 1655.5130615234375 80.4224624633789 2110.7724609375 80.5982666015625 1914.107177734375 107.06593322753906 2035.1746826171875 119.05130767822266 8296.8564453125 121.33273315429688 2089.327880859375 133.06675720214844 3135.2431640625 137.29080200195312 2091.726806640625 149.0214080810547 1886.3653564453125 149.0335693359375 2083.14208984375 150.61744689941406 2102.4052734375 153.07164001464844 5098.79296875 169.0664825439453 3398.984130859375 181.0667266845703 2270.396240234375 233.75599670410156 2785.063720703125 263.8031311035156 2296.091064453125 356.1676330566406 9084.5263671875 372.6226806640625 2385.13134765625 493.5531921386719 2296.061767578125 509.31597900390625 8549.94921875 511.3330078125 305821.0625 524.8837280273438 2101.606201171875 525.3119506835938 10109.8984375 555.3222045898438 95953.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016155629 PEPMASS=390.080993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Dalcotidine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22) INCHIAUX=SVCQBXMFONNZHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155696 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155696 SCANS=1245 50.64054870605469 1136.9515380859375 53.833770751953125 1131.9090576171875 83.81090545654297 1448.0020751953125 86.19561004638672 1525.66845703125 90.55126190185547 1447.064453125 94.76776885986328 1460.770263671875 95.97254180908203 1332.6376953125 99.25345611572266 1388.40771484375 106.04267120361328 3487.852783203125 121.02922821044922 8059.8955078125 190.1238555908203 106225.6875 282.5209045410156 1609.6793212890625 330.5254211425781 1636.290771484375 END IONS BEGIN IONS TITLE=CCMSLIB00016155697 PEPMASS=422.079254 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ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Ximoprofen [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C(=O)O)c1ccc(C2CCCC(=NO)C2)cc1 INCHI=InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18) INCHIAUX=IQPPOXSMSDPZKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155713 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155713 SCANS=1185 51.606201171875 1069.8502197265625 66.0343246459961 4357.90576171875 66.13202667236328 1051.0 72.04497528076172 2649.638671875 80.1976089477539 1088.933837890625 81.72566223144531 1108.867431640625 82.25804138183594 1292.0555419921875 90.8541030883789 1177.1705322265625 116.25813293457031 1240.4647216796875 133.0657501220703 1670.7958984375 145.10250854492188 6445.19775390625 175.02813720703125 1335.9295654296875 198.1289520263672 2444.98681640625 214.12380981445312 4292.4111328125 216.13949584960938 104308.3671875 230.119873046875 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INCHI=InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16) INCHIAUX=FLSMVCMSUNISFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155722 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155722 SCANS=1416 54.75011444091797 1278.599853515625 83.63961029052734 1370.604248046875 92.02507019042969 8651.2705078125 94.04067993164062 2138.718017578125 94.38755798339844 1713.6126708984375 108.02035522460938 6141.5068359375 144.96165466308594 2181.485595703125 163.9596710205078 3384.60302734375 164.02542114257812 6155.44140625 179.4216766357422 1516.943359375 200.0021514892578 19958.630859375 208.96739196777344 3813.74853515625 215.9974822998047 6074.38818359375 217.00489807128906 8930.2607421875 218.47244262695312 1703.9501953125 235.97882080078125 44688.46484375 252.9815216064453 33870.53125 268.00445556640625 11818.7431640625 300.6011657714844 1482.0474853515625 331.9664611816406 8670.013671875 END IONS BEGIN IONS TITLE=CCMSLIB00016155723 PEPMASS=515.171452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=148291-65-0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1 INCHI=InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35) INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155723 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155723 SCANS=1583 50.71559143066406 1661.5487060546875 72.95344543457031 1588.5863037109375 140.5636444091797 2303.0546875 145.0292510986328 7046.51318359375 152.88046264648438 1847.5953369140625 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5873.783203125 515.1679077148438 10363.15625 534.8803100585938 2440.519287109375 END IONS BEGIN IONS TITLE=CCMSLIB00016155724 PEPMASS=333.09188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_B10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Benzyl-Penicillin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22) INCHIAUX=JGSARLDLIJGVTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155724 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155724 SCANS=954 51.16166305541992 1473.64404296875 56.37055206298828 1832.3109130859375 57.17728042602539 1402.505126953125 71.99065399169922 106801.171875 72.99850463867188 2350.888916015625 74.0063247680664 1562400.625 81.6683349609375 1648.8494873046875 91.05487823486328 4738.314453125 99.98619842529297 5650.654296875 117.03451538085938 21739.56640625 128.64312744140625 5400.2861328125 142.65179443359375 1789.483642578125 158.0610809326172 15328.0537109375 159.74020385742188 1685.468017578125 162.83261108398438 2209.814697265625 171.0597686767578 74154.96875 174.7491455078125 2011.550537109375 192.04898071289062 1025999.5625 250.99505615234375 1903.0858154296875 289.1026306152344 9586.5400390625 317.1499938964844 2116.80908203125 325.689697265625 2658.98291015625 END IONS BEGIN IONS TITLE=CCMSLIB00016155725 PEPMASS=403.094463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CP-114271 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1 INCHI=InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25) INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155725 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155725 SCANS=1014 50.626136779785156 2804.4853515625 54.4327392578125 2650.2021484375 56.97988510131836 809357.1875 57.03406524658203 4377.23828125 57.97517776489258 10974.4853515625 58.029483795166016 5407.60498046875 59.01335144042969 4986.72119140625 59.465736389160156 3764.891357421875 63.00851058959961 3856.29248046875 64.52766418457031 3310.652587890625 66.03450012207031 12270.0205078125 68.05020141601562 17023.365234375 68.99526977539062 42245.84375 68.99853515625 5337.5166015625 80.52779388427734 3862.67822265625 81.97553253173828 5116.71044921875 84.04524230957031 85287.09375 84.05021667480469 5159.6669921875 93.03484344482422 4269.5078125 98.00682067871094 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20118.45703125 296.1089172363281 69783.859375 313.1297607421875 17496.97265625 330.1567077636719 30751.79296875 331.158203125 9349.3466796875 340.1239929199219 43651.4765625 351.1639404296875 27410.119140625 374.1631774902344 11343.8251953125 376.1600646972656 26015.435546875 393.6398010253906 4095.3759765625 394.1695251464844 1287025.125 END IONS BEGIN IONS TITLE=CCMSLIB00016155727 PEPMASS=622.16864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_B9_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Relugolix [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1 INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155727 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155727 SCANS=1976 51.67240524291992 1552.4779052734375 53.14488983154297 1976.5963134765625 57.97492218017578 1957.3343505859375 107.95376586914062 2183.22900390625 115.02587127685547 2144.61767578125 162.29641723632812 2308.916259765625 167.06126403808594 6420.52978515625 184.0231170654297 5195.8857421875 199.03396606445312 4612.1806640625 246.72520446777344 2169.427978515625 253.00967407226562 2156.736328125 277.00213623046875 2105.81591796875 290.0392761230469 4391.09619140625 378.0662841796875 57958.2734375 386.1427917480469 1999.8304443359375 391.3537902832031 2133.289794921875 394.03839111328125 5833.783203125 404.0447998046875 2954.513916015625 422.11700439453125 101655.90625 449.10675048828125 11785.39453125 506.2066650390625 2676.746826171875 536.5128173828125 2525.045654296875 549.1538696289062 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155729 SCANS=1967 54.710365295410156 1729.435546875 55.82547378540039 1748.4022216796875 64.57784271240234 2036.3133544921875 69.30384063720703 1904.437255859375 69.32020568847656 2057.658935546875 115.6003646850586 2000.038818359375 126.905029296875 203929.953125 185.07102966308594 2535.01904296875 209.07164001464844 7224.673828125 210.06716918945312 8862.568359375 224.0823974609375 7663.45166015625 237.0780487060547 3439.351318359375 252.07769775390625 2922.58349609375 266.0950927734375 3525.78955078125 271.6976318359375 2331.3447265625 279.08935546875 14142.5986328125 418.0050048828125 6073.75146484375 451.01019287109375 3652.784912109375 469.014892578125 3718.863037109375 493.0198669433594 4140.12841796875 511.0277099609375 22664.87109375 531.032958984375 47759.9453125 614.0703125 93824.9453125 END IONS BEGIN IONS TITLE=CCMSLIB00016155730 PEPMASS=396.075886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155749 SCANS=1325 53.92008972167969 1514.4078369140625 63.495452880859375 1996.869384765625 72.80641174316406 1848.6881103515625 75.07048034667969 1989.531494140625 78.95845031738281 34369.7265625 78.96278381347656 2361.22021484375 96.90104675292969 1769.22412109375 96.9696044921875 2469.64208984375 100.96756744384766 2073.315185546875 106.67202758789062 1856.51318359375 118.92426300048828 13629.4951171875 163.0166473388672 193435.34375 179.92430114746094 2201.971923828125 191.63766479492188 1971.521240234375 260.9892883300781 24045.48046875 267.58831787109375 2414.968505859375 267.8905334472656 2289.52734375 310.04669189453125 2238.46484375 368.00299072265625 19000.951171875 383.0265808105469 22117.359375 471.6324157714844 1921.10302734375 END IONS BEGIN IONS TITLE=CCMSLIB00016155750 PEPMASS=499.291777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Mupirocin [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O INCHI=InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29) INCHIAUX=MINDHVHHQZYEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155750 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155750 SCANS=1387 64.49629211425781 1704.534423828125 66.79741668701172 1625.845703125 70.12957000732422 1647.634521484375 74.99581909179688 2704.371826171875 79.0548324584961 4865.08984375 95.0501480102539 7703.36474609375 97.06548309326172 9754.009765625 97.8486557006836 1666.123779296875 107.05077362060547 1908.1400146484375 108.02215576171875 2377.208740234375 115.32461547851562 1931.9500732421875 119.00072479248047 1742.714599609375 123.04544067382812 12010.91796875 127.11284637451172 7668.66552734375 141.05531311035156 3423.546142578125 155.10923767089844 2024.130859375 162.49803161621094 1775.6033935546875 173.11830139160156 262483.71875 191.7915496826172 1918.9217529296875 229.92752075195312 1961.7540283203125 279.16070556640625 6500.83447265625 297.1698303222656 3220.222900390625 325.1665954589844 7764.05322265625 374.0379638671875 2082.614501953125 400.1788635253906 1962.072509765625 469.2814025878906 2680.822265625 499.2919616699219 56850.0078125 END IONS BEGIN IONS TITLE=CCMSLIB00016155751 PEPMASS=466.121063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=RO4597014 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CS(=O)(=O)c1c(Cl)cc(C(CC2CCCC2)C(=O)Nc2ncc(C(O)CO)nc2)cc1 INCHI=InChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28) INCHIAUX=MGXHZTQMLYFNMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155751 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155751 SCANS=1602 58.458255767822266 1500.5059814453125 60.01126480102539 1570.5802001953125 63.96181106567383 13390.7490234375 66.19625854492188 1821.31689453125 77.07451629638672 1561.12890625 93.00914764404297 3282.7333984375 109.02806854248047 1822.005615234375 120.01981353759766 3085.565185546875 121.02816009521484 2858.800048828125 136.0152130126953 2258.62939453125 136.05072021484375 2401.614013671875 138.27520751953125 1575.3978271484375 150.0310516357422 15172.55078125 151.4046173095703 1821.903564453125 180.0413818359375 3650.786376953125 185.13369750976562 11705.8974609375 202.2008514404297 1802.0816650390625 249.09603881835938 3352.3173828125 285.0723876953125 263015.75 320.8822021484375 2051.21826171875 346.5204162597656 1781.8048095703125 361.6427001953125 1830.0335693359375 466.12127685546875 4073.48486328125 END IONS BEGIN IONS TITLE=CCMSLIB00016155752 PEPMASS=520.236895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Gastrin/CCK antagonist 1 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O INCHI=InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38) INCHIAUX=URMOKEJAUAGZGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155752 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155752 SCANS=1926 51.2978515625 1715.9713134765625 59.03086853027344 1682.0596923828125 85.54840087890625 1653.3564453125 86.7770767211914 1765.3536376953125 87.38812255859375 1770.482177734375 88.23480987548828 2048.615478515625 102.0352783203125 1931.70556640625 110.04120635986328 37497.16015625 111.76497650146484 1926.249267578125 116.05054473876953 2110.743896484375 117.05865478515625 1813.803466796875 119.5716323852539 1692.3470458984375 131.06175231933594 6014.8515625 131.92893981933594 2130.234130859375 136.02056884765625 8688.814453125 137.27320861816406 1921.613037109375 138.03599548339844 3567.310302734375 142.1107177734375 1817.6387939453125 145.04083251953125 21959.013671875 146.04855346679688 2530.742431640625 147.05665588378906 3915.377197265625 152.91412353515625 1814.8739013671875 158.0484161376953 12579.4326171875 159.05645751953125 138219.46875 165.04684448242188 13673.47265625 185.03590393066406 18004.306640625 187.05130004882812 59490.359375 193.04193115234375 200635.765625 199.124755859375 2900.68701171875 213.0309600830078 9093.2880859375 215.14248657226562 1887.3477783203125 229.13467407226562 38568.1328125 255.1142120361328 5571.40283203125 256.1092529296875 7285.2041015625 258.1248474121094 238580.046875 284.1044616699219 29435.896484375 343.1391906738281 2444.775146484375 353.5456237792969 2156.31396484375 383.2088317871094 35827.0703125 395.1526184082031 15462.6455078125 END IONS BEGIN IONS TITLE=CCMSLIB00016155753 PEPMASS=427.225314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=irbesartan [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)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=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155753 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155753 SCANS=1328 58.76275634765625 1692.9024658203125 63.066619873046875 1833.82470703125 69.05720520019531 3401.56201171875 80.0500259399414 2163.848388671875 82.06598663330078 8286.2841796875 88.63689422607422 1861.6658935546875 92.05052185058594 4029.44775390625 95.02458190917969 10428.982421875 107.27053833007812 3882.197021484375 110.06156921386719 5710.17529296875 121.04086303710938 24883.58984375 127.76397705078125 1824.57763671875 136.0641632080078 2061.510498046875 138.0800018310547 27276.681640625 139.08779907226562 9727.375 151.08792114257812 10084.1103515625 164.09555053710938 61930.8046875 175.12464904785156 5852.66015625 177.07142639160156 4201.79931640625 193.13470458984375 1470116.125 195.08172607421875 28125.87109375 198.55343627929688 2044.9176025390625 246.12864685058594 2196.683837890625 259.1371154785156 1918.8458251953125 260.1463623046875 3305.253173828125 287.1551513671875 10190.6669921875 353.2024230957031 8603.947265625 371.21343994140625 11301.2109375 394.8633117675781 2261.986083984375 399.16644287109375 3043.388671875 399.2193298339844 94819.4609375 427.2251281738281 292728.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016155754 PEPMASS=484.185518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Erismodegib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2CC(C)OC(C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33) INCHIAUX=VZZJRYRQSPEMTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155754 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155754 SCANS=2247 51.180442810058594 1621.9666748046875 51.225162506103516 1505.875732421875 62.43922424316406 1489.5601806640625 66.82793426513672 1755.7437744140625 68.09758758544922 1650.376708984375 84.9903564453125 308177.84375 107.303955078125 1877.654296875 135.02041625976562 29489.958984375 146.07257080078125 2231.71630859375 146.65455627441406 2388.593505859375 153.3148651123047 1845.4263916015625 154.4275665283203 1812.069580078125 174.06744384765625 4443.40771484375 188.08355712890625 2881.936279296875 188.13136291503906 2221.241943359375 206.12986755371094 4018.81201171875 232.109375 7095.5888671875 251.0696563720703 23746.84375 398.1142272949219 1931.0074462890625 415.2125244140625 3192.645751953125 435.21917724609375 3371.009765625 447.6004943847656 1998.7628173828125 484.1854248046875 557481.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016155755 PEPMASS=432.179159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL2373706 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cn1ncc(C(=O)NCC(C)(C)O)c1C(=O)Nc1nc2nc(-c3ccccc3)cn2cc1 INCHI=InChI=1S/C22H23N7O3/c1-22(2,32)13-23-19(30)15-11-24-28(3)18(15)20(31)26-17-9-10-29-12-16(25-21(29)27-17)14-7-5-4-6-8-14/h4-12,32H,13H2,1-3H3,(H,23,30)(H,25,26,27,31) INCHIAUX=MWTLYKULXUQRTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155755 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155755 SCANS=1541 58.661075592041016 1415.514404296875 63.8027458190918 1799.0716552734375 66.71690368652344 1742.7952880859375 81.04536437988281 8478.2958984375 81.50666809082031 1615.18505859375 83.69280242919922 1625.098388671875 90.00817108154297 1887.5938720703125 91.43461608886719 1838.5264892578125 158.07252502441406 29970.193359375 168.04031372070312 2327.99951171875 183.06748962402344 26882.912109375 184.12222290039062 1670.21484375 196.10958862304688 3816.017822265625 203.41525268554688 1744.16748046875 209.08331298828125 388593.625 338.45037841796875 2109.77490234375 432.1787109375 24087.08984375 END IONS BEGIN IONS TITLE=CCMSLIB00016155756 PEPMASS=476.16918 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_H4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Pralatrexate [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30) INCHIAUX=OGSBUKJUDHAQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155756 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155756 SCANS=765 50.73714065551758 1511.44384765625 57.11590576171875 1421.2659912109375 125.10565185546875 1847.01123046875 128.03517150878906 3398.82568359375 132.0441131591797 29350.482421875 133.052001953125 2550.728759765625 156.35244750976562 1970.37451171875 157.03871154785156 2716.127685546875 174.06614685058594 5485.93212890625 175.07408142089844 18634.015625 221.0849609375 4352.4580078125 234.1046600341797 1821.385986328125 261.1142272949219 3993.2314453125 263.1033020019531 3037.3623046875 303.136474609375 7184.0546875 304.1200866699219 3907.047119140625 306.1067199707031 2018.3934326171875 346.16802978515625 7491.7880859375 347.1264343261719 81462.296875 370.17767333984375 2034.100341796875 372.1511535644531 3094.043212890625 388.1898193359375 4465.4052734375 390.1586608886719 7496.7451171875 392.1476135253906 15239.66015625 414.1700439453125 4721.8876953125 415.1527404785156 3996.813232421875 432.18017578125 18129.494140625 449.3000793457031 2585.773193359375 458.158935546875 14128.171875 475.8254089355469 2129.1005859375 476.1691589355469 51059.4296875 476.23712158203125 2514.865966796875 END IONS BEGIN IONS TITLE=CCMSLIB00016155757 PEPMASS=396.15686 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_G4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD161104 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=[N+]([O-])c1cc2c(cc1)CC(N1CCN(c3c4OCCOc4ccc3)CC1)C2O INCHI=InChI=1S/C21H23N3O5/c25-20-16-13-15(24(26)27)5-4-14(16)12-18(20)23-8-6-22(7-9-23)17-2-1-3-19-21(17)29-11-10-28-19/h1-5,13,18,20,25H,6-12H2 INCHIAUX=ZRNLPHXYMGQDMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155757 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155757 SCANS=1735 52.219783782958984 1266.546630859375 56.63270950317383 1237.5975341796875 57.43120193481445 1345.4537353515625 61.895835876464844 1320.16357421875 61.987545013427734 8862.353515625 68.52870178222656 1390.87158203125 94.50764465332031 1420.5947265625 108.02181243896484 4701.87353515625 109.02963256835938 1580.789794921875 120.36693572998047 1424.2349853515625 124.04019927978516 3135.23046875 129.5388641357422 1676.953369140625 143.05055236816406 2913.15869140625 150.05599975585938 25979.859375 151.80418395996094 1759.0386962890625 160.0404815673828 5340.60400390625 174.04359436035156 10327.7001953125 176.07131958007812 2419.03466796875 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155758 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155758 SCANS=1646 51.78957748413086 1483.626953125 55.684730529785156 1695.718505859375 90.96202087402344 1745.5616455078125 98.83528137207031 1807.94091796875 107.0250244140625 10970.521484375 107.32048034667969 1845.8651123046875 134.0361785888672 34724.9765625 151.9908447265625 1969.3929443359375 154.00672912597656 26454.1171875 156.57704162597656 1974.694580078125 206.34022521972656 1912.513427734375 233.1050262451172 3688.648193359375 237.0787811279297 7859.4443359375 249.7711944580078 1921.7303466796875 258.39984130859375 2300.749267578125 265.1089782714844 2753.513427734375 281.1156921386719 3573.093994140625 293.1166687011719 2776.242431640625 311.12664794921875 18720.4609375 323.4450988769531 1951.2298583984375 327.1471862792969 2699.43798828125 331.09710693359375 10795.08984375 347.12841796875 15672.205078125 374.10302734375 8171.57958984375 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6653.529296875 211.08828735351562 8935.8916015625 214.07493591308594 17735.03515625 229.0984344482422 811908.5 END IONS BEGIN IONS TITLE=CCMSLIB00016155761 PEPMASS=284.9552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_G4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Fenticlor [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Oc1c(Sc2c(O)ccc(Cl)c2)cc(Cl)cc1 INCHI=InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H INCHIAUX=ANUSOIHIIPAHJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155761 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155761 SCANS=1947 51.81458282470703 1055.7332763671875 55.08982849121094 1102.7100830078125 57.59912109375 1202.6822509765625 85.04927062988281 1268.2081298828125 94.12686157226562 1602.73291015625 100.96752166748047 6861.279296875 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155763 SCANS=2376 59.175201416015625 1905.0372314453125 64.67399597167969 1830.84765625 66.33236694335938 1612.0137939453125 73.31683349609375 1770.6937255859375 86.02606964111328 1791.9072265625 136.32455444335938 2364.2451171875 148.057373046875 11242.0126953125 160.05633544921875 2614.02978515625 166.48960876464844 1997.0242919921875 173.06472778320312 7116.1748046875 176.0519561767578 2689.581787109375 177.05938720703125 2787.322509765625 193.06675720214844 1982.2022705078125 193.85011291503906 1883.4713134765625 196.05792236328125 4456.18505859375 197.06503295898438 26090.232421875 198.07260131835938 131113.09375 200.0520477294922 15878.7890625 201.0595245361328 2905.96826171875 206.061279296875 6060.45849609375 213.0592498779297 3138.197998046875 223.06419372558594 2459.089599609375 234.0497589111328 23398.90234375 272.089111328125 5611.1943359375 273.2183837890625 2306.984619140625 286.0688171386719 2612.51318359375 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155765 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155765 SCANS=1926 59.4481315612793 1475.0399169921875 60.99266815185547 2917.735107421875 61.988040924072266 2256.8828125 67.02976989746094 5709.5751953125 79.88461303710938 1442.1002197265625 86.02698516845703 1529.292236328125 107.02513122558594 1455.8463134765625 115.8729248046875 1532.5462646484375 219.03378295898438 5718.8154296875 237.04420471191406 3067.779541015625 258.05621337890625 2085.239990234375 258.0927734375 6607.93505859375 266.0353088378906 2228.576416015625 276.10333251953125 2748.748046875 353.07421875 12206.640625 366.1265869140625 5993.783203125 368.0834045410156 3071.998046875 395.0716552734375 3205.501708984375 396.0800476074219 28309.43359375 478.13629150390625 2107.576904296875 END IONS BEGIN IONS TITLE=CCMSLIB00016155766 PEPMASS=555.252527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_G4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Pexmetinib [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2c(Oc3cc4c(cc3)n(CCO)nc4)ccc(F)c2)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155766 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155766 SCANS=1994 52.629085540771484 1928.2960205078125 55.94508743286133 2230.900634765625 60.36540603637695 1863.383056640625 64.34578704833984 2225.13427734375 65.01361846923828 35443.921875 89.03107452392578 2231.4716796875 97.36296081542969 2200.53759765625 99.59341430664062 2207.44287109375 106.06600952148438 23532.744140625 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INCHI=InChI=1S/C15H9I3O5/c1-7(19)22-13-3-2-9(6-10(13)16)23-14-11(17)4-8(15(20)21)5-12(14)18/h2-6H,1H3,(H,20,21) INCHIAUX=AXVCIZJRCOHMQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155767 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155767 SCANS=1561 56.0438346862793 2217.665283203125 74.32200622558594 1924.1527099609375 112.44981384277344 1896.94287109375 115.44469451904297 2173.078369140625 126.90522766113281 268676.78125 160.45721435546875 2250.20361328125 167.17100524902344 2120.338134765625 207.82237243652344 2564.092041015625 235.81082153320312 2362.025146484375 418.20550537109375 2605.225341796875 452.344970703125 2480.475341796875 518.2640991210938 2773.082275390625 531.0458984375 2659.109619140625 END IONS BEGIN IONS TITLE=CCMSLIB00016155768 PEPMASS=412.116961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_G4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD163001 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H18F3NO3/c24-23(25,26)19-12-10-17(11-13-19)16-6-8-18(9-7-16)21(28)27-20(22(29)30)14-15-4-2-1-3-5-15/h1-13,20H,14H2,(H,27,28)(H,29,30) INCHIAUX=ZZQUAFPPHOXLAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155768 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155768 SCANS=1467 66.06436920166016 1478.7171630859375 91.0552749633789 5500.79443359375 107.57128143310547 1457.2559814453125 108.11351013183594 1370.2098388671875 116.70162200927734 1439.5894775390625 137.80580139160156 1575.7340087890625 172.5872344970703 1669.8795166015625 221.05860900878906 15139.5439453125 251.07012939453125 1678.5531005859375 264.064453125 39726.97265625 265.0477600097656 8993.9541015625 276.0650939941406 4693.615234375 277.0722961425781 32454.26953125 339.1015625 3747.203369140625 341.1172790527344 4536.16357421875 368.1270446777344 105379.9765625 412.1169738769531 32777.09765625 END IONS BEGIN IONS TITLE=CCMSLIB00016155769 PEPMASS=287.011231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_G4_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=AMFLUTIZOLE [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c(C(=O)O)snc1-c1cc(C(F)(F)F)ccc1 INCHI=InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4H,15H2,(H,17,18) INCHIAUX=KVMCEGAWQYTFKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155769 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155769 SCANS=1107 54.839908599853516 1009.9666137695312 57.97482681274414 4148.490234375 60.87992477416992 1338.2225341796875 70.98279571533203 8449.2578125 71.99069213867188 274100.5 74.99596405029297 2089.275634765625 94.73454284667969 1178.2994384765625 155.5273895263672 1451.93212890625 155.56802368164062 1467.6151123046875 178.95816040039062 1472.55859375 198.91439819335938 1713.19091796875 237.93238830566406 2428.62548828125 243.02114868164062 200566.5 268.42584228515625 1586.0843505859375 287.0118103027344 5237.5458984375 END IONS BEGIN IONS TITLE=CCMSLIB00016155770 PEPMASS=472.195229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SCHEMBL9316234 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)c1cc2c(cc1)OCc1ccccc1C2SCCN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C29H31NO3S/c31-29(32)23-10-11-27-26(19-23)28(25-9-5-4-8-24(25)20-33-27)34-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21/h1-11,19,22,28H,12-18,20H2,(H,31,32) INCHIAUX=XPYPRYWHRKICON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155770 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155770 SCANS=1871 64.57445526123047 1545.5687255859375 74.6407241821289 1521.7420654296875 78.4588394165039 1713.429443359375 91.0551528930664 2699.680419921875 173.2012939453125 2111.627197265625 193.06585693359375 175143.0625 193.34242248535156 2064.3359375 194.07379150390625 18625.8359375 195.0816650390625 14817.09765625 234.13272094726562 18727.384765625 237.03683471679688 1540.9168701171875 237.0558624267578 106251.8671875 238.0636749267578 138083.046875 239.0709991455078 10019.771484375 270.03570556640625 4426.73388671875 273.7171630859375 1906.5537109375 294.3114929199219 2043.7374267578125 351.0893859863281 2054.340087890625 419.4216613769531 2083.508544921875 472.1955871582031 72908.5859375 499.8606872558594 1882.8895263671875 END IONS BEGIN IONS TITLE=CCMSLIB00016155771 PEPMASS=266.060543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=SULFAMOXOLE|Sulfatroxazole [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(C)oc(NS(=O)(=O)c2ccc(N)cc2)n1 INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) INCHIAUX=CYFLXLSBHQBMFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155771 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155771 SCANS=1128 50.038516998291016 1414.6683349609375 56.86371612548828 1284.725341796875 57.19644546508789 1443.5067138671875 63.961952209472656 310065.46875 73.36215209960938 1550.885009765625 75.42327880859375 2041.9962158203125 77.4931411743164 1329.8770751953125 77.77576446533203 1566.15234375 88.52801513671875 1583.8006591796875 92.0504379272461 127226.515625 99.80120086669922 1504.8533935546875 101.83289337158203 1695.073974609375 107.62644958496094 2418.024169921875 108.04554748535156 12697.2841796875 109.04095458984375 3508.014404296875 118.97148132324219 1670.779541015625 121.28185272216797 1460.6611328125 128.8790283203125 1440.043212890625 130.06332397460938 1603.7967529296875 140.0172119140625 7952.53662109375 156.01260375976562 1386764.625 163.62208557128906 2101.44921875 177.1986083984375 1840.9127197265625 237.7354278564453 1741.4359130859375 259.75494384765625 1837.7059326171875 266.0604553222656 322327.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016155772 PEPMASS=413.173187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_C10_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=141887-34-5 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1 INCHI=InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28) INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155772 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155772 SCANS=1081 50.89350128173828 4532.1015625 52.44875717163086 2586.661865234375 56.36357879638672 1559.865966796875 65.79411315917969 1668.3912353515625 66.03466796875 2086.456787109375 93.04578399658203 142967.265625 117.046142578125 3077.306396484375 129.58494567871094 2078.76806640625 133.0773468017578 54818.01953125 135.09298706054688 1282827.125 164.06285095214844 6693.7060546875 165.071044921875 36645.171875 167.05014038085938 12166.876953125 178.06578063964844 3174.83642578125 178.07894897460938 29717.189453125 179.08616638183594 54818.00390625 180.05780029296875 7075.88916015625 181.06626892089844 11070.2998046875 190.06625366210938 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155773 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155773 SCANS=1380 56.56635665893555 1322.296142578125 57.462528228759766 2529.694580078125 62.23990249633789 3840.853271484375 62.24269485473633 1893.726806640625 64.85689544677734 1791.4337158203125 74.43778991699219 1626.720703125 74.99614715576172 2082.71044921875 76.14274597167969 1421.973876953125 80.61172485351562 1430.351806640625 83.96206665039062 1758.04443359375 89.11320495605469 1733.4056396484375 92.05020141601562 72598.703125 93.0343246459961 1743.77099609375 116.05093383789062 3554.731201171875 116.928466796875 15100.3916015625 118.92403411865234 9441.9765625 121.06587219238281 1650.511962890625 131.03726196289062 13405.095703125 145.05345153808594 3983.867919921875 146.0611114501953 185680.859375 152.48977661132812 1514.484619140625 158.9253692626953 5606.28173828125 162.02499389648438 1474.531494140625 200.99356079101562 1784.1357421875 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USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155774 SCANS=2071 51.70955276489258 2778.713623046875 68.85466003417969 1760.4442138671875 75.34835815429688 1560.1961669921875 76.2706298828125 1886.732421875 82.14178466796875 1938.814697265625 85.18189239501953 2141.979248046875 93.03411865234375 11416.705078125 97.04051971435547 7004.13916015625 106.01717376708984 23408.55859375 107.02485656738281 61201.69140625 108.0216064453125 18964.2109375 109.33416748046875 1931.558837890625 115.30467224121094 1968.34228515625 118.92414093017578 5754.29150390625 119.56938934326172 2215.768310546875 119.91096496582031 2050.8291015625 120.25358581542969 1874.9686279296875 120.99888610839844 6647.78271484375 121.2056884765625 2234.140380859375 122.00686645507812 8053.9931640625 123.01483154296875 11887.201171875 134.02456665039062 4242.06982421875 148.20858764648438 1904.5311279296875 148.99391174316406 14880.857421875 150.00180053710938 107561.9453125 151.02268981933594 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END IONS BEGIN IONS TITLE=CCMSLIB00016155796 PEPMASS=296.140516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Nsp-805 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1=C(Nc2ccc(C3=NNC(=O)CC3C)cc2)CCC1=O INCHI=InChI=1S/C17H19N3O2/c1-10-9-16(22)19-20-17(10)12-3-5-13(6-4-12)18-14-7-8-15(21)11(14)2/h3-6,10,18H,7-9H2,1-2H3,(H,19,22) INCHIAUX=DSRIICXPBQXOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155796 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155796 SCANS=1187 51.63218688964844 1269.3555908203125 56.00087356567383 2683.57275390625 65.99784851074219 2284.869384765625 68.00106811523438 7123.044921875 71.93355560302734 1520.36572265625 75.48016357421875 1546.803955078125 90.03480529785156 2431.359619140625 92.05072021484375 1713.4384765625 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212783.765625 238.11170959472656 12028.357421875 251.11871337890625 8890.8583984375 252.11485290527344 7969.8037109375 253.13511657714844 140682.609375 280.1094055175781 31570.392578125 281.1171875 21179.576171875 294.12432861328125 4677.5673828125 295.13153076171875 2966.953125 296.140625 2207244.0 END IONS BEGIN IONS TITLE=CCMSLIB00016155797 PEPMASS=370.042267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Denotivir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23) INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155797 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155797 SCANS=1585 56.401039123535156 1548.542724609375 57.974857330322266 6924.60205078125 59.022953033447266 1518.5135498046875 63.95321273803711 1412.3560791015625 64.74718475341797 1557.5697021484375 70.98296356201172 5661.88037109375 71.99080657958984 3201.4287109375 90.24473571777344 1570.5687255859375 112.00981903076172 2421.402099609375 113.01799011230469 2707.82470703125 116.05071258544922 5483.15234375 118.92372131347656 2122.123046875 121.02932739257812 2936.47607421875 126.01158142089844 186549.0 129.60057067871094 1498.943359375 136.40184020996094 1618.0953369140625 138.01295471191406 4562.6728515625 141.0459442138672 4014.23974609375 150.011474609375 13283.759765625 151.00706481933594 3413.5185546875 194.8647003173828 1471.080078125 214.0452117919922 10030.60546875 217.04481506347656 3292.5927734375 220.87994384765625 3262.287109375 223.010498046875 15691.85546875 227.03839111328125 10499.6494140625 230.03773498535156 33823.9609375 251.03807067871094 5485.14306640625 253.0541534423828 22400.03125 285.02587890625 5524.16162109375 288.0591735839844 1657.427734375 297.02545166015625 3019.335693359375 308.0069274902344 2542.36767578125 310.0230407714844 2104.868896484375 324.0370788574219 57073.22265625 326.0526428222656 248900.609375 370.0420837402344 95172.9296875 END IONS BEGIN IONS TITLE=CCMSLIB00016155798 PEPMASS=401.116272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=117621-64-4 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)CCC=CCC1COC(c2ccccc2Cl)OC1c1ccccc1O INCHI=InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26) INCHIAUX=WHUIENZXNGAHQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155798 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155798 SCANS=1886 59.01297378540039 3842.116455078125 65.73856353759766 1800.1617431640625 66.95943450927734 2181.1044921875 67.05465698242188 5695.27490234375 68.5713882446289 1970.345458984375 86.19186401367188 1952.7938232421875 93.03423309326172 122566.921875 106.04228210449219 631267.5 107.05010986328125 345511.625 108.0214614868164 7674.5263671875 111.04512023925781 2399.556396484375 111.08152770996094 14137.044921875 119.0502700805664 22919.65625 121.02950286865234 39236.66015625 123.08155059814453 4169.36474609375 132.0492401123047 1870.4482421875 132.05799865722656 55002.70703125 133.06578063964844 15907.2294921875 137.05984497070312 2187.685302734375 138.03221130371094 97966.484375 139.0765838623047 5091.931640625 145.0658416748047 38523.328125 149.0606231689453 15279.7099609375 151.39488220214844 2536.71435546875 154.99078369140625 4678.22265625 155.07095336914062 11993.1640625 158.07379150390625 11329.912109375 183.08128356933594 15976.21484375 185.0980224609375 2501.105224609375 187.1128692626953 1841160.875 189.1284942626953 3609.471923828125 197.0970916748047 48762.296875 199.11289978027344 226658.75 213.0926971435547 10538.580078125 215.10760498046875 7972.986328125 217.1234130859375 259300.953125 231.1026611328125 462343.9375 243.10169982910156 12342.95703125 261.1131896972656 114451.15625 358.2614440917969 2315.192626953125 401.1161193847656 425302.59375 414.7888488769531 2836.4453125 END IONS BEGIN IONS TITLE=CCMSLIB00016155799 PEPMASS=401.07472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Pritelivir [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155799 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155799 SCANS=1664 55.02924728393555 46833.13671875 56.979549407958984 4635.06591796875 57.974700927734375 12748.810546875 60.9187126159668 2714.32568359375 61.96974563598633 101994.4921875 63.9615364074707 28192.4140625 70.99522399902344 46498.99609375 77.96485900878906 647244.75 78.97261810302734 60114.625 78.976806640625 5426.84326171875 79.98052978515625 562121.125 86.00630950927734 14106.4306640625 86.91728210449219 3108.87841796875 92.02494049072266 3546.89111328125 93.96007537841797 7569.62841796875 108.9863052368164 3362.712890625 109.99417877197266 5011.17333984375 112.0094985961914 3409.6484375 118.9239730834961 4423.7080078125 125.01786041259766 37449.9296875 126.9969253540039 26048.265625 127.0206527709961 10675.576171875 127.03359985351562 14652.66796875 141.01263427734375 14039.21484375 161.66392517089844 3346.794921875 172.59417724609375 3030.244384765625 190.98289489746094 26192.04296875 206.00633239746094 4033285.5 362.15826416015625 3489.00048828125 401.0748291015625 118488.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016155800 PEPMASS=313.116167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=128104-27-8 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3 INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155800 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155800 SCANS=1775 56.81660079956055 1178.6026611328125 58.539676666259766 1414.4139404296875 60.992645263671875 4222.2060546875 67.0297622680664 206497.640625 72.7001953125 1425.7958984375 78.72648620605469 1368.62255859375 80.34876251220703 1343.221435546875 84.83252716064453 1172.3773193359375 87.96958923339844 1303.8426513671875 97.53948211669922 1574.9635009765625 106.98651885986328 5350.04345703125 139.51820373535156 1454.87109375 150.60354614257812 1543.62060546875 163.2139129638672 1507.5177001953125 163.9600067138672 4164.3134765625 175.3356170654297 1470.97021484375 177.03506469726562 2039.5225830078125 190.48045349121094 1398.5267333984375 195.5212860107422 1446.9344482421875 197.0406494140625 10427.5419921875 215.05223083496094 3606.90966796875 216.03919982910156 3365.838623046875 217.0470733642578 23892.873046875 217.0784454345703 16508.380859375 235.05801391601562 13876.4482421875 293.11083984375 3316.736083984375 END IONS BEGIN IONS TITLE=CCMSLIB00016155801 PEPMASS=451.178953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_D12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=RPR 200765A [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1 INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28) INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155801 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155801 SCANS=1496 57.0340576171875 58765.94921875 58.13491439819336 2870.4130859375 59.43946075439453 3105.378173828125 66.93351745605469 3522.012451171875 73.02916717529297 56090.45703125 84.04541778564453 8870.2236328125 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=CHEMBL103025 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)NCC1CC(c2ccc(C3=CCN(C(=O)CO)CC3)cc2)=NO1 INCHI=InChI=1S/C19H23N3O4/c1-13(24)20-11-17-10-18(21-26-17)16-4-2-14(3-5-16)15-6-8-22(9-7-15)19(25)12-23/h2-6,17,23H,7-12H2,1H3,(H,20,24) INCHIAUX=UZDQAKCZSLBAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155802 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155802 SCANS=1116 57.033721923828125 1555.6572265625 58.005401611328125 3625.300537109375 58.02920150756836 13960.71875 58.850711822509766 1491.8984375 59.013214111328125 5601.5556640625 66.03447723388672 2569.285400390625 70.02935791015625 6601.94921875 72.00833129882812 1908.9962158203125 72.04493713378906 3891.287353515625 74.02423858642578 46910.609375 75.04100799560547 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SMILES=CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20) INCHIAUX=AWOGXJOBNAWQSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155814 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155814 SCANS=990 59.00358963012695 1355.3558349609375 70.02995300292969 1306.44775390625 134.0248260498047 6417.259765625 147.357421875 1620.0155029296875 147.73095703125 1474.5284423828125 176.0352783203125 70493.9140625 185.6818389892578 1532.789306640625 191.0589141845703 74426.8828125 192.06686401367188 3806.436279296875 206.08316040039062 1927.8348388671875 271.2367248535156 1641.98779296875 307.16644287109375 18014.376953125 315.4598083496094 1804.0699462890625 END IONS BEGIN IONS TITLE=CCMSLIB00016155815 PEPMASS=431.157311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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TITLE=CCMSLIB00016155819 PEPMASS=393.074322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=74234-11-0 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(c1cc2c(cc1)OCO2)n1c(=O)c(F)cn(C2CC(O)C(CO)O2)c1=O INCHI=InChI=1S/C17H15FN2O8/c18-9-5-19(14-4-10(22)13(6-21)28-14)17(25)20(16(9)24)15(23)8-1-2-11-12(3-8)27-7-26-11/h1-3,5,10,13-14,21-22H,4,6-7H2 INCHIAUX=RYKZLRXDZMOBHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155819 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155819 SCANS=1300 54.51626205444336 3078.7275390625 56.01890182495117 2861.775634765625 59.91998291015625 2963.802001953125 65.00260925292969 12284.9951171875 67.87642669677734 3068.22265625 68.58403778076172 3277.745361328125 73.47564697265625 3179.921630859375 79.15428924560547 3100.193603515625 85.21666717529297 3407.5625 91.01849365234375 194850.109375 106.3335189819336 3669.04296875 108.0216064453125 14067.720703125 109.02938842773438 284264.34375 112.02040100097656 43867.95703125 113.0155029296875 30781.072265625 121.02940368652344 24964.91015625 129.010498046875 69437.796875 137.02340698242188 4360.03955078125 155.0262451171875 336870.21875 159.23619079589844 3589.352294921875 165.019287109375 1989962.5 190.02830505371094 3801.644287109375 227.0480499267578 11881.4697265625 278.5001220703125 4619.63671875 388.5129699707031 3717.73828125 393.0755615234375 30928.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016155820 PEPMASS=280.07636 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Glipalamide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccc(S(=O)(=O)NC(=O)N2N=CCC2C)cc1 INCHI=InChI=1S/C12H15N3O3S/c1-9-3-5-11(6-4-9)19(17,18)14-12(16)15-10(2)7-8-13-15/h3-6,8,10H,7H2,1-2H3,(H,14,16) INCHIAUX=OUUYOZGHNAGYNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155820 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155820 SCANS=996 56.90644073486328 1011.606689453125 78.97289276123047 2346.586181640625 79.98078918457031 2749.68017578125 106.06632995605469 20550.80859375 170.02821350097656 99203.515625 177.1241455078125 1374.10888671875 255.99835205078125 1487.2152099609375 280.0759582519531 4799.16162109375 END IONS BEGIN IONS TITLE=CCMSLIB00016155821 PEPMASS=313.03653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=214287-88-4 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21) INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155821 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155821 SCANS=1889 65.03923034667969 193164.34375 65.24251556396484 1767.9866943359375 65.99805450439453 2197.206787109375 68.9953842163086 824060.5625 73.96856689453125 1715.6075439453125 78.64413452148438 2569.737060546875 79.0271987915039 2282.427001953125 90.03474426269531 3225.999267578125 106.98639678955078 5744.7646484375 113.0149154663086 2138.372314453125 116.0144271850586 4898.3369140625 141.00953674316406 19097.197265625 151.00711059570312 21487.943359375 151.9908905029297 54855.5546875 163.95993041992188 2445.808349609375 172.55364990234375 1827.6817626953125 176.98623657226562 185240.921875 189.04595947265625 2680.819580078125 200.0278778076172 4079.826171875 201.0233917236328 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SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 INCHIAUX=IOUVKUPGCMBWBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155822 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155822 SCANS=1190 52.59604263305664 2964.150146484375 57.03387451171875 7529.1787109375 59.01321029663086 3087.039794921875 65.00271606445312 5109.990234375 74.112060546875 1759.960205078125 80.93411254882812 1884.121337890625 81.03401184082031 59230.7109375 83.01323699951172 20296.53515625 83.01698303222656 1842.2454833984375 93.03424072265625 32302.91796875 93.03936767578125 2821.655517578125 95.05000305175781 3223.1796875 95.2569580078125 1750.5028076171875 107.0138168334961 6730.39794921875 111.04512786865234 2547.552001953125 119.0501937866211 49241.51171875 121.0294418334961 2013.1885986328125 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SMILES=Cc1c(Cl)cc(NC(=O)NCc2cc3c(cc2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1 INCHI=InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29) INCHIAUX=DOEVCIHTTTYVCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155823 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155823 SCANS=1575 50.42292022705078 1897.7730712890625 58.29935836791992 1722.6358642578125 60.353492736816406 1618.745361328125 67.11138916015625 1576.1259765625 70.02925109863281 36190.6015625 70.67018127441406 1644.455810546875 110.02479553222656 7371.2578125 112.04048919677734 57250.09375 132.04493713378906 2562.231201171875 140.0274200439453 300381.75 144.0452117919922 3713.504638671875 147.65127563476562 1945.53857421875 157.0531768798828 2687.617431640625 159.05751037597656 2219.258544921875 173.07223510742188 15163.953125 184.01768493652344 2055.615478515625 184.0763702392578 6731.73046875 185.03623962402344 9760.5732421875 198.0567626953125 3790.2041015625 199.08741760253906 5224.94921875 210.05694580078125 13959.7294921875 211.06436157226562 16002.9912109375 212.07180786132812 68268.1328125 226.0749053955078 2561.064697265625 227.04759216308594 35198.62890625 227.08282470703125 68120.296875 229.09793090820312 9167.271484375 243.05325317382812 5673.58447265625 243.07728576660156 46548.08203125 253.0625762939453 23842.40234375 255.07786560058594 77341.90625 258.0869140625 11091.9638671875 272.104248046875 185602.546875 281.0565185546875 16721.40234375 293.5141296386719 2280.36474609375 298.0835266113281 425616.03125 315.1208190917969 2443.999267578125 350.27001953125 2774.181396484375 394.0974426269531 13674.6064453125 396.1128845214844 17379.25 422.0910949707031 5861.8623046875 439.1178894042969 213402.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016155824 PEPMASS=448.188057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Iberdomide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30) INCHIAUX=IXZOHGPZAQLIBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155824 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155824 SCANS=1440 50.3970832824707 1285.5501708984375 57.96986770629883 1488.5115966796875 59.9832763671875 1298.252197265625 131.0379180908203 1723.5836181640625 146.0247802734375 32317.12109375 159.03213500976562 3132.0224609375 160.86863708496094 1672.3267822265625 164.65042114257812 1871.21142578125 186.02011108398438 1755.77587890625 197.01414489746094 1932.27978515625 200.03587341308594 7361.48974609375 202.0389404296875 4638.31103515625 213.04319763183594 2579.046875 213.8815155029297 1756.0494384765625 214.05126953125 24269.06640625 215.0595703125 3769.3603515625 230.0461883544922 5996.17041015625 258.0649108886719 126204.3125 259.0724792480469 8478.732421875 412.04388427734375 2043.8082275390625 444.0019836425781 1929.0006103515625 448.1880187988281 4887.04248046875 455.42138671875 2233.188720703125 END IONS BEGIN IONS TITLE=CCMSLIB00016155825 PEPMASS=332.069946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Meglitinide [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1 INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22) INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155825 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155825 SCANS=1281 56.85153579711914 1329.517578125 57.365936279296875 1161.7225341796875 71.62962341308594 1450.29248046875 78.40312957763672 1534.945556640625 85.36216735839844 1440.9189453125 111.00060272216797 20917.16015625 126.99555969238281 46646.90234375 134.03762817382812 6082.45849609375 141.01136779785156 5298.10107421875 149.0609588623047 3738.611572265625 151.87042236328125 1549.58642578125 151.9908447265625 9622.0400390625 154.99058532714844 6133.15771484375 163.95994567871094 2589.4150390625 170.00144958496094 295164.15625 185.00027465820312 1717.1517333984375 194.87387084960938 1602.78759765625 332.0698547363281 39756.64453125 END IONS BEGIN IONS TITLE=CCMSLIB00016155826 PEPMASS=172.09797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_H7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=6-Acetamidohexanoic acid [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WDSCBUNMANHPFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155826 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155826 SCANS=203 50.651065826416016 1179.8858642578125 58.029117584228516 10056.9462890625 59.01310729980469 1994.9017333984375 65.59022521972656 1208.1396484375 80.05013275146484 1569.850830078125 82.06575012207031 8089.158203125 86.7801513671875 1542.4857177734375 89.50189208984375 1360.80712890625 128.10816955566406 46485.81640625 130.0873565673828 43505.90234375 142.10926818847656 1595.8707275390625 168.9351806640625 1675.1854248046875 171.90472412109375 5030.6240234375 172.0980682373047 78304.515625 172.90240478515625 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PEPMASS=329.118737 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=ANISACRIL [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccccc1C(C(=O)O)=C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H18O3/c1-25-19-15-9-8-14-18(19)21(22(23)24)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3,(H,23,24) INCHIAUX=RHDBQQXIWBILRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155841 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155841 SCANS=1871 60.225399017333984 1275.9423828125 65.43533325195312 1569.7938232421875 74.99606323242188 1304.575439453125 88.78763580322266 1381.7987060546875 91.0551986694336 7663.39111328125 94.1098403930664 1533.468994140625 135.04502868652344 1816.25048828125 139.31448364257812 1547.23779296875 160.94656372070312 2357.0830078125 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FILENAME=reframe_drugs_neg_P3_A12_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=midodrine [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc(C(O)CNC(=O)CN)c(OC)cc1 INCHI=InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16) INCHIAUX=PTKSEFOSCHHMPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155844 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155844 SCANS=947 50.09379577636719 1084.18603515625 60.323665618896484 1172.4486083984375 69.53257751464844 1113.774169921875 85.6501693725586 1352.501708984375 87.05625915527344 3157.07568359375 115.05130767822266 52667.31640625 253.11935424804688 2631.944091796875 END IONS BEGIN IONS TITLE=CCMSLIB00016155845 PEPMASS=263.115068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P3_A12_id.mzML SEQ=*..* 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4192953.5 END IONS BEGIN IONS TITLE=CCMSLIB00016155850 PEPMASS=396.102341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P1_G7_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=Rivoglitazone [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc2c(cc1)nc(COc1ccc(CC3SC(=O)NC3=O)cc1)n2C INCHI=InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25) INCHIAUX=XMSXOLDPMGMWTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155850 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155850 SCANS=1642 55.1610221862793 3124.506591796875 56.741092681884766 2663.198486328125 59.96682357788086 9386.7001953125 61.98774337768555 14716.4375 71.96698760986328 111081.328125 72.97489929199219 10994.3623046875 82.8433609008789 3239.256103515625 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SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=BRUCEANTIN [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24 INCHI=InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3 INCHIAUX=IRQXZTBHNKVIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155851 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155851 SCANS=1724 53.54869079589844 1749.3790283203125 60.69749069213867 1835.9544677734375 61.58228302001953 1889.8380126953125 73.5091781616211 1733.929443359375 76.05235290527344 1645.7698974609375 78.72850036621094 1723.8055419921875 83.747314453125 1677.575927734375 127.076416015625 280677.28125 130.8278350830078 1815.4205322265625 131.99644470214844 2038.0274658203125 132.9068145751953 2276.26904296875 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Zhao SMILES=O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26) INCHIAUX=YWGDOWXRIALTES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155855 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155855 SCANS=1313 67.68453979492188 1506.330078125 86.15680694580078 1890.9005126953125 94.73794555664062 1501.5447998046875 106.03005981445312 4992.37353515625 111.00077819824219 7346.1875 114.0552749633789 2929.30322265625 168.10324096679688 24576.62890625 170.11912536621094 3174.322265625 188.02713012695312 3529.3154296875 198.1134490966797 3229.16845703125 217.0301971435547 87799.3515625 217.9734344482422 1843.437255859375 218.03807067871094 32702.36328125 243.00906372070312 1774.140869140625 247.1453094482422 3008.8310546875 261.66156005859375 1789.109375 275.1399230957031 14898.689453125 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_neg_P2_E3_id.mzML SEQ=*..* IONMODE=Negative ORGANISM=REFRAME-NEGATIVE-LIBRARY NAME=PD160401 [M-H]- PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NCc1cocc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C17H12ClF3N4O2/c18-11-2-1-3-12(6-11)24-16-23-8-13(14(25-16)17(19,20)21)15(26)22-7-10-4-5-27-9-10/h1-6,8-9H,7H2,(H,22,26)(H,23,24,25) INCHIAUX=OERNKZTYELCABT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016155888 USI=mzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00016155888 SCANS=2009 50.002952575683594 21890.87890625 50.57395935058594 5421.31103515625 50.58318328857422 4797.4931640625 51.331382751464844 4077.330078125 52.12031555175781 5889.93798828125 52.50699996948242 6026.8125 57.66358184814453 10036.81640625 58.019859313964844 5128.796875 60.79226303100586 5234.49609375 61.9877815246582 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