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IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SCHEMBL12852913 (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1 INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36) INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013569926 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013569926 SCANS=1380 50.809974670410156 5823.56005859375 51.02336883544922 11299.9873046875 53.039039611816406 12281.7734375 55.054725646972656 18274.693359375 56.04986572265625 31415.4765625 59.93710708618164 6958.63134765625 63.73176956176758 9698.9501953125 63.73472213745117 18314.76171875 67.04176330566406 14388.1748046875 67.05455017089844 10524.7900390625 77.0388412475586 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INCHI=InChI=1S/C19H17Cl2N3O5S/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=YFAGHNZHGGCZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013569928 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013569928 SCANS=1917 53.58089828491211 1290.9415283203125 58.713905334472656 1743.8082275390625 65.03876495361328 1754.6029052734375 66.1949691772461 1795.413818359375 71.2152099609375 2060.332763671875 87.0265884399414 2769.817138671875 92.48577880859375 1608.1448974609375 114.0372314453125 24254.236328125 118.56544494628906 1911.538818359375 160.04258728027344 53157.6171875 180.3603057861328 1831.783935546875 180.7930145263672 1938.2847900390625 195.97091674804688 2613.84228515625 197.98748779296875 7126.0029296875 211.9665985107422 12927.7119140625 222.93902587890625 2032.60791015625 239.9980010986328 5663.115234375 253.97702026367188 2979.052490234375 267.842041015625 2405.351318359375 310.9985046386719 27392.33203125 END IONS BEGIN IONS TITLE=CCMSLIB00013569929 PEPMASS=410.255331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=PD162835 (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1 INCHI=InChI=1S/C23H31N5O2/c1-5-28(23-20-22(24-14-25-23)27-21(26-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26,27) INCHIAUX=OMGXSVMUPGUWHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013569929 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013569929 SCANS=1929 51.023338317871094 8729.8994140625 51.66508865356445 5440.1572265625 53.03871536254883 6886.6376953125 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162.0893096923828 16152.9052734375 163.09779357910156 19607.70703125 163.7456817626953 8088.115234375 175.08473205566406 20360.703125 177.10006713867188 9005.5966796875 177.11317443847656 80020.5625 178.10879516601562 13775.455078125 179.0933074951172 8671.1142578125 188.09336853027344 15706.640625 189.09996032714844 22558.30078125 190.10833740234375 478488.34375 192.12472534179688 10711.23046875 192.14552307128906 8329.369140625 200.19921875 7260.41650390625 202.10777282714844 23447.666015625 203.11526489257812 16709.552734375 204.12420654296875 494414.46875 205.12208557128906 10901112.0 206.1397247314453 101273.140625 218.1398162841797 3145701.25 220.1551513671875 88397.9765625 236.1514434814453 46650.65625 272.1361999511719 8346.2119140625 342.19183349609375 157896.53125 365.4316711425781 8738.39453125 378.2286071777344 21022.10546875 398.6126403808594 7357.1748046875 410.2547302246094 10296894.0 423.7218933105469 8521.015625 432.4635009765625 7685.275390625 END IONS BEGIN IONS TITLE=CCMSLIB00013569930 PEPMASS=567.218966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SCHEMBL4134195 (known structural isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C28H28F6N4O2/c1-17-7-5-6-8-21(17)23-22(16-35-25(36-23)38-9-11-40-12-10-38)37(4)24(39)26(2,3)18-13-19(27(29,30)31)15-20(14-18)28(32,33)34/h5-8,13-16H,9-12H2,1-4H3 INCHIAUX=ONQLQNSIWJUKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013569930 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013569930 SCANS=2705 53.69721984863281 1558.7784423828125 55.68662643432617 1508.0830078125 56.04985809326172 1897.227294921875 59.136287689208984 1651.852294921875 60.976924896240234 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Lumicitabine (known structural isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26) INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013569942 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013569942 SCANS=1697 55.65748596191406 2339.220703125 60.82931900024414 2579.75244140625 71.04894256591797 3494.31103515625 99.02409362792969 15988.01953125 101.07501983642578 2604.862548828125 112.05059051513672 26939.359375 120.70693969726562 2480.99755859375 124.04979705810547 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016142680 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016142680 SCANS=2220 52.34534454345703 1237.9393310546875 54.99617385864258 1332.235107421875 56.59164047241211 1252.165771484375 62.678348541259766 1177.0906982421875 74.02372741699219 2119.01416015625 86.09647369384766 47036.55859375 109.3322525024414 1493.8953857421875 130.08602905273438 11274.421875 132.1018829345703 55297.76953125 135.4151611328125 1819.388916015625 154.00314331054688 1590.375732421875 176.0916748046875 2546.23291015625 178.07760620117188 34823.171875 179.08543395996094 221864.28125 366.6888732910156 2026.5767822265625 END IONS BEGIN IONS TITLE=CCMSLIB00016142681 PEPMASS=473.254953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_F7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Pacritinib [M+H]+ PI=Pieter 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319.3782958984375 3816.751708984375 END IONS BEGIN IONS TITLE=CCMSLIB00016142729 PEPMASS=336.11421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_F3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=nc-1300-b [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccc2nc([S+]([O-])Cc3ccccc3N(C)C)[nH]c2c1 INCHI=InChI=1S/C17H19N3OS/c1-12-8-9-14-15(10-12)19-17(18-14)22(21)11-13-6-4-5-7-16(13)20(2)3/h4-10H,11H2,1-3H3,(H,18,19) INCHIAUX=NEGXXYIOWVTFAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016142729 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016142729 SCANS=1314 61.33360290527344 1990.99365234375 64.76514434814453 1872.1593017578125 65.03898620605469 2401.56396484375 91.05415344238281 38006.6328125 93.0698471069336 6482.56201171875 95.04878997802734 2270.924072265625 96.47682189941406 2205.8642578125 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SMILES=O=C(O)CN(CC(=O)O)CC(=O)Nc1c(C(=O)c2ccccc2)cc(Cl)cc1 INCHI=InChI=1S/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27) INCHIAUX=MSDLMFOYXOFYBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016142730 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016142730 SCANS=1639 58.80434036254883 2046.615966796875 60.04480743408203 126900.1015625 78.04548645019531 1591.0867919921875 82.77377319335938 1678.446044921875 88.03933715820312 579602.5 91.05406951904297 9122.0625 105.03331756591797 11987.771484375 118.04985046386719 65593.8828125 126.01008605957031 2984.17578125 146.04469299316406 893295.5 148.0851287841797 1905.392333984375 154.00543212890625 22498.748046875 166.00564575195312 16187.0302734375 184.01600646972656 3755.463134765625 208.07595825195312 4032.27880859375 209.08348083496094 4353.71875 232.05226135253906 88093.015625 232.0758056640625 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_F3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Azamulin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O INCHI=InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28) INCHIAUX=FMHQJXGMLMSMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016142739 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016142739 SCANS=1703 60.33610153198242 2236.9296875 63.314979553222656 1958.3961181640625 76.09228515625 2083.90478515625 85.06542205810547 2197.731689453125 88.04552459716797 2133.53955078125 89.03892517089844 1986.4998779296875 93.94749450683594 2784.680419921875 98.63849639892578 2402.997802734375 107.0853042602539 2697.051025390625 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FILENAME=reframe_drugs_pos_P2_D3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=LORCAINIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3 INCHIAUX=XHOJAWVAWFHGHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016142774 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016142774 SCANS=1580 50.33655548095703 109095.234375 51.45444869995117 44992.29296875 55.054710388183594 697575.4375 55.976036071777344 37908.61328125 56.04996109008789 2182013.75 57.07029342651367 63584.453125 58.0655517578125 264236.0 62.01523971557617 42854.7734375 63.115196228027344 35101.8359375 65.03899383544922 85744.0703125 67.05126190185547 73185.2890625 67.05451202392578 420301.5625 69.0702133178711 222414.21875 70.0653305053711 223049.796875 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Acotiamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1 INCHI=InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) INCHIAUX=TWHZNAUBXFZMCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143102 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143102 SCANS=1406 52.95612716674805 84075.5859375 52.95829772949219 61475.73046875 53.15495300292969 50216.58203125 59.54861831665039 66263.5625 65.28126525878906 65174.5390625 65.59265899658203 58544.01171875 71.25253295898438 56549.43359375 71.990234375 76574.328125 76.36619567871094 57538.3984375 80.81021118164062 62188.89453125 86.0962142944336 335550.9375 88.70768737792969 67083.6171875 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3013.552490234375 380.04656982421875 28690.181640625 434.0587463378906 3673.76611328125 465.10009765625 78271.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016143131 PEPMASS=369.232593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=cinnarizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 INCHIAUX=DERZBLKQOCDDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143131 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143131 SCANS=1890 51.35145950317383 29550.17578125 63.02344512939453 58311.21484375 65.03922271728516 37322.984375 91.0541763305664 44275.2109375 97.84956359863281 41255.3515625 98.2176513671875 36362.3046875 102.04702758789062 35137.07421875 115.05408477783203 155345.125 117.06976318359375 1278541.125 128.06187438964844 113345.7734375 141.06979370117188 139201.265625 151.0546875 46542.51953125 152.06195068359375 6116931.5 165.06985473632812 6144601.0 166.07766723632812 2089603.75 167.08541870117188 86465552.0 169.0642852783203 313349.1875 169.3953857421875 37876.9453125 179.0596160888672 69497.6171875 201.1385955810547 833934.9375 225.0141143798828 45275.49609375 324.60162353515625 43427.34375 361.4169921875 43216.87890625 369.232421875 330812.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016143132 PEPMASS=290.14209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=111035-53-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=ClCCCc1cc(N2CCNCC2)nc2ccccc12 INCHI=InChI=1S/C16H20ClN3/c17-7-3-4-13-12-16(20-10-8-18-9-11-20)19-15-6-2-1-5-14(13)15/h1-2,5-6,12,18H,3-4,7-11H2 INCHIAUX=LVTXJSCORTYVAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143132 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143132 SCANS=854 50.83464431762695 1108.0711669921875 65.34708404541016 1179.430908203125 69.71379852294922 1223.66845703125 77.01554107666016 1670.1761474609375 85.17424011230469 1298.3973388671875 93.01795196533203 1481.9322509765625 120.0572509765625 6065.0693359375 128.04945373535156 5279.37255859375 144.0809783935547 3692.495361328125 146.0503692626953 1420.675048828125 146.0602569580078 8146.08251953125 146.0732421875 9870.8251953125 157.07623291015625 1849.2889404296875 171.09164428710938 165275.046875 197.1070556640625 8407.1396484375 249.3867645263672 1406.2265625 254.01698303222656 1461.739990234375 255.23187255859375 1460.010498046875 289.9675598144531 1497.527587890625 290.1419372558594 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME="1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(CO)(CO)NCc1cc2c(cc1)-c1cccc3c1c-2ccc3 INCHI=InChI=1S/C21H21NO2/c1-21(12-23,13-24)22-11-14-8-9-16-17-6-2-4-15-5-3-7-18(20(15)17)19(16)10-14/h2-10,22-24H,11-13H2,1H3 INCHIAUX=BNZUDBQCSFCEQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143136 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143136 SCANS=1439 50.077693939208984 18640.138671875 56.187278747558594 19059.408203125 74.8031234741211 26822.1796875 79.38336181640625 22374.0234375 86.17102813720703 27075.005859375 189.06979370117188 117411.484375 213.06985473632812 105876.703125 214.0784454345703 186508.40625 215.0855255126953 41020064.0 277.63751220703125 29154.689453125 320.16534423828125 224138.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016143137 PEPMASS=535.270303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=GV150013 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40) INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143137 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143137 SCANS=2659 53.03877639770508 8254.271484375 55.05455780029297 15131.9990234375 57.393611907958984 6248.93310546875 58.3571662902832 7340.49853515625 65.03883361816406 8122.62060546875 67.0511474609375 13259.76953125 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DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)Cc1c(OCC)oc(-c2ccc(Cl)cc2)n1 INCHI=InChI=1S/C15H16ClNO4/c1-3-19-13(18)9-12-15(20-4-2)21-14(17-12)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3 INCHIAUX=UIIVBIAACZGMEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143163 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143163 SCANS=2342 52.97850036621094 19974.650390625 55.01832580566406 1179832.25 55.054752349853516 46733.6640625 70.02915954589844 34316.31640625 71.01300811767578 1212422.125 73.02863311767578 6862762.0 74.70857238769531 21276.53125 75.04426574707031 659858.5 75.04849243164062 35990.421875 83.04933166503906 30436.650390625 89.02330780029297 701465.875 91.03901672363281 52696.38671875 99.0076675415039 563167.5 99.01416778564453 23154.0546875 101.0596923828125 3270745.5 102.43284606933594 19970.998046875 102.64269256591797 19822.25390625 103.0753173828125 2047186.625 109.13333129882812 21218.673828125 117.01823425292969 245124.515625 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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=CCMSLIB00016143254 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143254 SCANS=2021 51.615272521972656 1610.501220703125 71.34439849853516 1727.4478759765625 87.40692901611328 2942.92138671875 152.06195068359375 31843.208984375 162.4506072998047 2285.096435546875 165.0697021484375 24551.802734375 166.07772827148438 9447.5751953125 167.0853271484375 338956.15625 222.725830078125 2265.920166015625 260.6080322265625 2100.686767578125 264.30560302734375 2107.064208984375 272.42230224609375 2597.182373046875 315.09625244140625 4396.912109375 443.189208984375 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INCHIAUX=YAAQYJCOIFNMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143256 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143256 SCANS=1962 89.05944061279297 3762.125732421875 112.03671264648438 2370.62841796875 119.0240707397461 8568.095703125 119.060302734375 3935.38232421875 135.06646728515625 7764.41015625 137.03460693359375 10468.7509765625 145.9973907470703 24346.72265625 146.07110595703125 5275.9189453125 154.08363342285156 23573.615234375 159.06610107421875 2812.95654296875 161.04661560058594 3806.157470703125 161.0819549560547 3205.605224609375 173.08177185058594 17102.572265625 174.06655883789062 3171.985107421875 179.0560760498047 101080.8515625 187.09840393066406 6721.72705078125 188.04428100585938 48941.984375 188.05966186523438 3976.44873046875 189.07716369628906 6794.08154296875 196.996337890625 14204.28515625 200.04736328125 4341.3095703125 201.03843688964844 8850.912109375 201.07728576660156 5854.8984375 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=AKOS005600648 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc(C(=O)OC2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)cc(OC)c1OC INCHI=InChI=1S/C20H24N2O9/c1-10-8-22(20(26)21-18(10)24)16-7-12(15(9-23)30-16)31-19(25)11-5-13(27-2)17(29-4)14(6-11)28-3/h5-6,8,12,15-16,23H,7,9H2,1-4H3,(H,21,24,26) INCHIAUX=DPULHNLEGSNNNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143257 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143257 SCANS=1506 53.03904342651367 8536.8017578125 54.03425979614258 3366.37255859375 56.04976272583008 3215.22509765625 57.287837982177734 2222.507080078125 60.804039001464844 1862.7279052734375 62.57515335083008 2310.511962890625 62.61161804199219 1697.77978515625 69.03373718261719 615559.75 71.04939270019531 5113.43310546875 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Narlaprevir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46) INCHIAUX=RICZEKWVNZFTNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143259 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143259 SCANS=2367 54.864200592041016 1974.9296875 56.49231719970703 1967.815185546875 57.07034683227539 3293.57958984375 58.04179382324219 2453.017822265625 60.72917175292969 2257.66064453125 63.2857780456543 2179.35546875 66.1446762084961 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TITLE=CCMSLIB00016143260 PEPMASS=264.206908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Lisdexamfetamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(Cc1ccccc1)NC(=O)C(N)CCCCN INCHI=InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19) INCHIAUX=VOBHXZCDAVEXEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143260 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143260 SCANS=621 56.049957275390625 2214.91796875 65.1474609375 1022.7213745117188 65.41805267333984 1174.3192138671875 78.71074676513672 1082.2049560546875 84.0807876586914 124629.6640625 85.06468963623047 1573.665771484375 91.05400848388672 12627.00390625 101.10724639892578 2905.44384765625 102.0912857055664 2098.718994140625 119.0853500366211 7035.14453125 129.10205078125 18833.30859375 136.11180114746094 7044.2548828125 136.55142211914062 1473.359619140625 150.4984130859375 1212.21337890625 152.86932373046875 1348.67138671875 207.16387939453125 1602.2347412109375 247.1800079345703 31763.6796875 264.2066345214844 35452.13671875 285.2428283691406 1508.9757080078125 END IONS BEGIN IONS TITLE=CCMSLIB00016143261 PEPMASS=230.059151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=lamivudine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)n(C2CSC(CO)O2)cc1 INCHI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13) INCHIAUX=JTEGQNOMFQHVDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143261 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143261 SCANS=216 73.40330505371094 1094.576904296875 93.00975036621094 1141.78466796875 112.05038452148438 64646.05078125 117.63250732421875 1211.784912109375 END IONS BEGIN IONS TITLE=CCMSLIB00016143262 PEPMASS=252.041201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=lamivudine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)n(C2CSC(CO)O2)cc1 INCHI=InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13) INCHIAUX=JTEGQNOMFQHVDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143262 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143262 SCANS=287 51.54857635498047 1007.7406616210938 52.41554641723633 1187.997802734375 53.825069427490234 1057.5814208984375 62.12534713745117 1149.8087158203125 81.92259979248047 1275.078125 87.90729522705078 1285.0875244140625 101.76193237304688 1201.125244140625 102.84721374511719 1169.582763671875 106.7142105102539 1247.7213134765625 108.22091674804688 1392.804931640625 111.88841247558594 1918.1685791015625 112.11933135986328 1420.1004638671875 119.78033447265625 1326.71044921875 134.03225708007812 236882.390625 135.34634399414062 1346.2220458984375 252.04103088378906 205257.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016143263 PEPMASS=484.132072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=ChemDiv1_024591 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3 INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143263 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143263 SCANS=2058 54.122894287109375 4124.9765625 54.237525939941406 4159.9482421875 59.06397247314453 3926.49951171875 59.16999816894531 3742.791748046875 69.03375244140625 6551.3564453125 91.0539321899414 21677.671875 97.0282974243164 132759.21875 139.03858947753906 65184.14453125 139.04811096191406 4963.2705078125 162.9697265625 4405.9013671875 221.04202270507812 97202.5625 226.05862426757812 29406.87890625 249.68116760253906 4483.310546875 259.08306884765625 6700.35107421875 281.0633239746094 22501.400390625 282.08642578125 10321.1474609375 285.07611083984375 5028.56982421875 402.1278381347656 7589.310546875 484.1319580078125 867177.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016143264 PEPMASS=479.17681 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=ChemDiv1_024591 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3 INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143264 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143264 SCANS=2069 62.10499572753906 2779.25927734375 66.67869567871094 2786.190185546875 66.77569580078125 2892.1494140625 67.01825714111328 4512.85009765625 69.0337142944336 84143.0859375 70.72809600830078 2769.9130859375 71.53562927246094 6659.53076171875 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=AKOS037480939 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C#CC1(O)C(CO)OC(n2nnc3ccccc32)C1O INCHI=InChI=1S/C13H13N3O4/c1-2-13(19)10(7-17)20-12(11(13)18)16-9-6-4-3-5-8(9)14-15-16/h1,3-6,10-12,17-19H,7H2 INCHIAUX=GEVKQQSLRZADLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143265 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143265 SCANS=1003 51.023319244384766 3970.904296875 53.00252151489258 3373.0927734375 53.038944244384766 5043.27294921875 55.01823043823242 3479.00439453125 55.05454635620117 7722.2958984375 58.938377380371094 1483.5284423828125 65.03883361816406 71303.046875 67.01791381835938 1645.5025634765625 69.03357696533203 3750.975341796875 71.01288604736328 2623.041015625 71.04907989501953 2210.10205078125 81.03350067138672 26520.31640625 83.04905700683594 7974.15625 92.0492935180664 46126.59765625 93.03334045410156 4516.12451171875 97.02824401855469 3035.712890625 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INCHIAUX=GWVBOBYCKWACFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143266 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143266 SCANS=1306 55.063541412353516 1119.4671630859375 69.03370666503906 57869.76953125 79.09489440917969 1204.128173828125 81.03356170654297 12116.283203125 89.05964660644531 5102.169921875 89.59944915771484 1255.131103515625 99.04391479492188 42812.75 110.02363586425781 4555.47900390625 110.48090362548828 1335.0872802734375 111.87367248535156 1466.20068359375 112.81897735595703 1615.09375 127.04996490478516 69478.3671875 131.66915893554688 1383.18408203125 145.8262176513672 1387.733154296875 148.3968505859375 1298.8338623046875 292.58843994140625 1527.9732666015625 300.1901550292969 1425.9329833984375 313.1641845703125 2078.101806640625 329.897216796875 1468.575439453125 END IONS BEGIN IONS TITLE=CCMSLIB00016143267 PEPMASS=571.233703 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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87.4005355834961 2255.087158203125 92.1773452758789 2148.22412109375 102.59529113769531 2012.0810546875 105.03363037109375 5967.2724609375 116.59778594970703 2169.79052734375 118.06543731689453 2609.775390625 126.95777130126953 2587.17138671875 158.05722045898438 2903.503173828125 176.93853759765625 2008.2470703125 183.0298309326172 2046.47900390625 193.90406799316406 2247.424072265625 195.0658721923828 2752.853515625 196.07142639160156 2378.1123046875 240.09959411621094 21330.63671875 252.09942626953125 15917.4306640625 280.7998046875 2208.82861328125 282.1100769042969 5886.15966796875 305.1073913574219 3158.705322265625 320.11798095703125 4862.091796875 333.0872497558594 12163.6494140625 334.09332275390625 10331.6083984375 346.0968017578125 7012.8564453125 348.1132507324219 76140.7109375 358.0955810546875 4746.6845703125 370.0948791503906 102554.65625 371.1020812988281 32615.4140625 372.1108093261719 5265.5302734375 384.426025390625 2329.888916015625 401.13641357421875 20861.6875 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DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)n(C2OC(CO)C(O)C2O)cn1 INCHI=InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16) INCHIAUX=NMUSYJAQQFHJEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143270 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143270 SCANS=187 56.936851501464844 1163.5001220703125 71.19420623779297 1216.5579833984375 89.48065948486328 1302.0191650390625 109.73485565185547 1443.2635498046875 135.02749633789062 131989.75 136.6266632080078 1261.1124267578125 140.10067749023438 1429.017578125 155.0311279296875 13720.755859375 267.06964111328125 35440.8125 287.82415771484375 1397.5194091796875 END IONS BEGIN IONS TITLE=CCMSLIB00016143271 PEPMASS=407.02089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY 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3829.571533203125 512.170654296875 37689.47265625 END IONS BEGIN IONS TITLE=CCMSLIB00016143462 PEPMASS=645.195165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1 INCHI=InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42) INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143462 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143462 SCANS=2184 55.93800354003906 1726.6416015625 86.2467269897461 2023.0875244140625 91.05418395996094 28502.0625 101.75508880615234 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SPECTRUMID=CCMSLIB00016143523 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143523 SCANS=1555 56.04961395263672 2458.36767578125 57.03324508666992 1864.9932861328125 58.0655517578125 26558.216796875 60.0447883605957 15592.7333984375 61.02861404418945 3601.745849609375 64.07064819335938 2296.009521484375 67.05420684814453 7854.99658203125 68.04936218261719 5589.45703125 69.03377532958984 35190.5859375 71.04938507080078 14458.955078125 72.04462432861328 50213.1953125 78.35417175292969 2856.15869140625 84.08068084716797 4141.609375 85.27938842773438 3129.170654296875 86.06010437011719 182673.640625 91.05414581298828 3773.146484375 95.04896545410156 23941.2421875 105.03364562988281 4280.1279296875 112.07566833496094 13249.990234375 113.05962371826172 81936.0703125 115.05390930175781 3486.435302734375 121.06472778320312 25008.365234375 125.05931091308594 5070.62744140625 130.08619689941406 146856.953125 133.02822875976562 8026.30615234375 135.0351104736328 2985.750732421875 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7471.919921875 305.04449462890625 5251.3193359375 306.0522155761719 254774.40625 321.07568359375 1232109.0 333.0374755859375 3622.7060546875 363.0862731933594 315171.03125 370.0044860839844 2609.184326171875 END IONS BEGIN IONS TITLE=CCMSLIB00016143524 PEPMASS=550.168364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_A11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=daunorubicin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143524 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2440.470947265625 219.12411499023438 979898.75 222.0724334716797 8575.2001953125 245.1033172607422 124242.4296875 263.1134948730469 10634.80078125 278.0960998535156 32024.69921875 349.09698486328125 161884.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016143526 PEPMASS=342.217798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_A11_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Deambp [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2 INCHI=InChI=1S/C20H27N3O2/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-25-19-9-8-15(24-3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3 INCHIAUX=LHJPLYUWEHXOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143526 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143526 SCANS=974 74.52397918701172 1632.4559326171875 79.06303405761719 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Isatoribine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2 INCHI=InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18) INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143527 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143527 SCANS=630 56.05752182006836 1487.14453125 57.03377914428711 1593.4569091796875 57.43693542480469 1057.0819091796875 69.03348541259766 1673.146240234375 104.06038665771484 1647.1009521484375 115.65393829345703 1380.188720703125 129.0227813720703 41323.9375 130.00662231445312 1698.621826171875 133.04896545410156 1917.1116943359375 151.93246459960938 1310.7315673828125 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1277.5953369140625 61.05989456176758 1385.74951171875 68.04938507080078 2030.0330810546875 70.02909851074219 1566.5318603515625 71.0238265991211 1706.1263427734375 76.9223861694336 1419.0374755859375 81.04480743408203 8565.6416015625 83.06040954589844 32093.8828125 85.39652252197266 1473.11474609375 97.9217300415039 1530.697021484375 100.91934204101562 1852.07958984375 108.05543518066406 27463.3203125 109.03952026367188 56139.8828125 126.06600952148438 1966665.875 142.06137084960938 3211.328857421875 196.36264038085938 1759.31201171875 228.0582275390625 1838.1728515625 258.9970397949219 1719.088134765625 274.1743469238281 1879.4405517578125 END IONS BEGIN IONS TITLE=CCMSLIB00016143529 PEPMASS=289.101792 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Azddmec [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)nc1N INCHI=InChI=1S/C10H14N6O3/c1-5-3-16(10(18)13-9(5)11)8-2-6(14-15-12)7(4-17)19-8/h3,6-8,17H,2,4H2,1H3,(H2,11,13,18) INCHIAUX=GZSDAHQGNUAEBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143529 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143529 SCANS=660 90.97650146484375 18559.380859375 148.04791259765625 240463.046875 174.06320190429688 1390.960205078125 220.93475341796875 4431.84521484375 231.13119506835938 1452.9219970703125 289.1016845703125 44881.45703125 END IONS BEGIN IONS TITLE=CCMSLIB00016143530 PEPMASS=401.253108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Bonactin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1 INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24) INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143530 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143530 SCANS=1892 50.444488525390625 12234.2353515625 52.1653938293457 12271.0419921875 54.681854248046875 12093.0205078125 55.01816940307617 29941.58203125 55.054664611816406 212777.28125 57.03386688232422 48927.8828125 57.070281982421875 14822.0078125 67.0544204711914 189420.734375 68.25370025634766 11693.5712890625 69.03372955322266 169973.921875 69.07007598876953 167730.953125 71.04938507080078 75369.0625 75.04425811767578 31507.654296875 79.05431365966797 149080.5 81.06993103027344 512322.15625 83.04911804199219 165100.5625 83.08562469482422 75819.734375 85.06477355957031 19846.974609375 91.0539321899414 33222.2578125 93.06982421875 355728.125 93.07572174072266 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534.2269287109375 25381.697265625 549.2365112304688 5683.38671875 551.2543334960938 5479.16748046875 623.987548828125 3272.753173828125 656.296630859375 44425.18359375 708.3297729492188 22650.5078125 725.357177734375 27402.47265625 882.4288940429688 121065.515625 1062.722412109375 3841.93505859375 1265.0389404296875 3833.382080078125 END IONS BEGIN IONS TITLE=CCMSLIB00016143557 PEPMASS=419.207574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=NRC-2694 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1 INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27) INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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END IONS BEGIN IONS TITLE=CCMSLIB00016143559 PEPMASS=508.215066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-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=CCMSLIB00016143559 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143559 SCANS=1638 55.018245697021484 335260.71875 55.94293975830078 9816.6171875 58.06553268432617 418551.6875 65.70114135742188 9104.5595703125 70.12623596191406 9214.2197265625 75.9720687866211 9136.8232421875 112.07554626464844 9035055.0 173.6802215576172 10417.3955078125 175.39505004882812 10553.4677734375 192.6068572998047 11525.84375 211.19277954101562 10359.560546875 215.69198608398438 10321.1025390625 229.4176788330078 10781.181640625 464.76641845703125 11116.1083984375 END IONS BEGIN IONS TITLE=CCMSLIB00016143560 PEPMASS=530.196778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Remibrutinib [M+Na]+ 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 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556.0121459960938 7860.9931640625 END IONS BEGIN IONS TITLE=CCMSLIB00016143630 PEPMASS=473.201969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_D9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=darovasertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1 INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143630 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143630 SCANS=1094 69.06956481933594 5966.52685546875 75.89865112304688 5168.61962890625 93.04377746582031 5351.912109375 94.05194091796875 9856.119140625 120.05554962158203 43228.55078125 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NAME=Cloxypendyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2ncc(Cl)c3)CC1 INCHI=InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2 INCHIAUX=VBTNUSHFBRTASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143674 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143674 SCANS=1504 55.243614196777344 29638.30078125 58.08297348022461 16141.1015625 59.89786148071289 12012.013671875 70.06183624267578 16102.1298828125 70.06534576416016 196984.640625 72.71935272216797 18202.705078125 77.88814544677734 20715.07421875 87.91788482666016 18846.560546875 97.075927734375 18834.255859375 98.083740234375 168981.453125 100.06964874267578 16053.4658203125 100.07568359375 202313.875 113.10667419433594 16739.224609375 128.09439086914062 19097.994140625 143.1177215576172 309422.90625 154.19754028320312 15057.5537109375 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FILENAME=reframe_drugs_pos_P1_A7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=noscapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 INCHIAUX=AKNNEGZIBPJZJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143825 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143825 SCANS=1329 52.605384826660156 9373.4560546875 68.39761352539062 9374.5224609375 73.62242889404297 26171.70703125 73.62635803222656 26393.27734375 73.99950408935547 11111.642578125 79.0541000366211 12065.833984375 88.20258331298828 11512.5537109375 91.05380249023438 56125.28125 121.06473541259766 69117.8828125 147.06712341308594 20964.4765625 148.07568359375 14962.1513671875 149.05990600585938 18234.236328125 149.8102264404297 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31422.373046875 396.1441955566406 88758.71875 414.1546630859375 2910660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016143826 PEPMASS=412.227177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_A7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=130064-18-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc12 INCHI=InChI=1S/C28H29NO2/c1-3-9-22(10-4-1)26-21-24-11-5-6-12-27(24)31-28(26)23-13-15-25(16-14-23)30-20-19-29-17-7-2-8-18-29/h1,3-6,9-16,21,28H,2,7-8,17-20H2 INCHIAUX=DBHGMZQRJDUFGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143826 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143826 SCANS=2005 50.260719299316406 13828.783203125 51.287696838378906 18156.69921875 55.05470275878906 144622.484375 55.38686752319336 15578.2197265625 55.4222412109375 16333.7890625 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME="1-{[4-({[(3-Isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21 INCHI=InChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29) INCHIAUX=PNURFGPXCDPKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143827 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143827 SCANS=1566 55.954261779785156 6568.41796875 58.72770309448242 6534.92626953125 67.05458068847656 91583.53125 68.04966735839844 10583.3017578125 71.59590148925781 7941.970703125 73.3603744506836 8994.7255859375 82.06548309326172 13745.482421875 84.18511199951172 7542.1396484375 86.15919494628906 16699.640625 87.43073272705078 8043.142578125 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NAME="1-{[4-({[(3-Isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21 INCHI=InChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29) INCHIAUX=PNURFGPXCDPKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143828 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143828 SCANS=1567 51.96298599243164 1631.761962890625 56.018775939941406 1470.2767333984375 57.053466796875 1594.2984619140625 64.28475189208984 1389.555908203125 64.97776794433594 2243.86083984375 72.73675537109375 1482.21044921875 77.35215759277344 1655.5601806640625 80.14627075195312 1640.189453125 95.61795043945312 1704.1822509765625 120.6138687133789 1678.001708984375 120.9484634399414 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DATACOLLECTOR=Nina Zhao SMILES=CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2 INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) INCHIAUX=SGKRLCUYIXIAHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016143980 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016143980 SCANS=1315 52.141361236572266 2297.77734375 52.52531051635742 2108.412841796875 58.065372467041016 3005.162841796875 72.54436492919922 3840.038818359375 98.05989074707031 9673.197265625 140.03321838378906 3558.55078125 410.12481689453125 6064.6416015625 428.0889587402344 4942.97509765625 428.1345520019531 112953.8515625 446.14300537109375 8676.306640625 END IONS BEGIN IONS TITLE=CCMSLIB00016143981 PEPMASS=445.160825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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Zhao SMILES=Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=QKLPUVXBJHRFQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144188 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144188 SCANS=1456 65.0389175415039 17793.7109375 68.04986572265625 11009.1435546875 77.16753387451172 1345.7376708984375 78.0339584350586 1903.29052734375 79.0179443359375 2403.18212890625 80.04948425292969 4331.0458984375 80.9478759765625 2215.904052734375 92.04940795898438 51873.62890625 93.05747985839844 2951.71337890625 94.06509399414062 95491.515625 96.04399108886719 1817.5218505859375 100.99039459228516 1806.9949951171875 103.00577545166016 3833.185791015625 108.04429626464844 109863.59375 110.0598373413086 23139.552734375 120.05531311035156 2203.391845703125 129.00880432128906 1685.0855712890625 130.01657104492188 133913.4375 130.777587890625 1482.1737060546875 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55.882972717285156 1235.2967529296875 57.9089469909668 1403.639892578125 66.81718444824219 1118.8643798828125 68.8582534790039 1247.423828125 82.54261779785156 1696.14990234375 85.39679718017578 1423.583984375 87.04427337646484 1989.8404541015625 87.40130615234375 1340.6846923828125 87.51775360107422 1454.99462890625 88.03931427001953 90687.8828125 91.05421447753906 5208.64501953125 101.1870346069336 1449.989990234375 105.06974792480469 2691.9306640625 111.91287994384766 1492.4061279296875 115.0539779663086 5313.85009765625 117.0571517944336 33174.06640625 118.06499481201172 119358.171875 128.062255859375 2477.068115234375 129.06961059570312 11633.4521484375 130.05801391601562 1288.2957763671875 130.0650634765625 47232.13671875 132.08065795898438 400285.21875 143.07278442382812 29535.216796875 144.04469299316406 4475.48779296875 146.0598907470703 318915.40625 156.08070373535156 16687.45703125 157.0886688232422 9221.912109375 158.09637451171875 111580.7109375 172.9532470703125 1461.79150390625 173.1069793701172 25190.3125 184.07542419433594 16976.3828125 202.08604431152344 479032.0 219.1126708984375 22340.130859375 END IONS BEGIN IONS TITLE=CCMSLIB00016144190 PEPMASS=241.097133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=16709-25-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(N)(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16) INCHIAUX=ZTTWHZHBPDYSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144190 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144190 SCANS=1167 55.516014099121094 1166.568603515625 87.39907836914062 1354.6480712890625 147.06704711914062 1604.7640380859375 169.0758056640625 10839.1640625 170.0836639404297 15639.216796875 183.0675048828125 3344.844970703125 197.07032775878906 9348.419921875 198.0784912109375 65421.4609375 209.0706329345703 6443.7783203125 210.0781707763672 1709.7188720703125 225.0657958984375 38410.52734375 226.0735626220703 105024.375 241.09703063964844 659976.8125 259.6783752441406 1490.7694091796875 END IONS BEGIN IONS TITLE=CCMSLIB00016144191 PEPMASS=269.08102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Oxepinac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CO2 INCHI=InChI=1S/C16H12O4/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18) INCHIAUX=PYIHCGFQQSKYBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144191 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144191 SCANS=1756 54.538490295410156 1148.53662109375 55.10457992553711 1310.3514404296875 79.0543441772461 4225.974609375 91.05419158935547 14503.5556640625 97.14088439941406 1272.863525390625 118.14720153808594 1411.4581298828125 118.88787841796875 1337.7010498046875 152.0615692138672 2177.85546875 153.53579711914062 1482.0968017578125 167.08566284179688 5392.3994140625 177.0692901611328 3691.88671875 179.08551025390625 1927.8226318359375 181.0648651123047 2951.97119140625 194.0729217529297 2909.654541015625 195.0804901123047 11716.708984375 210.0679931640625 6621.9306640625 223.07540893554688 47566.59765625 236.88453674316406 1669.002197265625 246.90809631347656 1518.2152099609375 251.07061767578125 2710.1708984375 269.0810546875 55048.59765625 269.2680358886719 2267.82861328125 END IONS BEGIN IONS TITLE=CCMSLIB00016144192 PEPMASS=318.112409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Oxyphenisatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144192 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144192 SCANS=1571 52.3420295715332 1489.13671875 87.39911651611328 1442.3046875 91.94734191894531 1640.0858154296875 99.96514129638672 1712.583984375 103.1884994506836 1436.8780517578125 127.78749084472656 1498.99853515625 141.0699005126953 5507.2744140625 143.25526428222656 1521.994384765625 149.84750366210938 1560.1798095703125 167.07298278808594 8250.9951171875 168.08082580566406 22114.498046875 168.0940704345703 2564.35546875 169.06495666503906 5033.31787109375 175.816162109375 1515.5045166015625 178.06478881835938 3699.20654296875 196.07554626464844 114529.1953125 197.05963134765625 13896.0869140625 207.06787109375 7870.75634765625 223.0631561279297 12927.7021484375 224.07057189941406 772954.4375 244.07476806640625 1785.0439453125 318.1138610839844 2999.913818359375 END IONS BEGIN IONS TITLE=CCMSLIB00016144193 PEPMASS=138.091266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=tyramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144193 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144193 SCANS=271 51.0233154296875 861.0025634765625 53.039093017578125 1819.135009765625 55.018463134765625 1294.80712890625 55.93477249145508 3362.059326171875 60.0446891784668 2427.123291015625 61.01093673706055 3063.169189453125 63.99810028076172 9302.9248046875 65.03836822509766 962.8237915039062 67.20333099365234 884.0211791992188 77.03852081298828 1085.7994384765625 79.0213623046875 101822.9453125 82.95629119873047 1062.65234375 91.04875183105469 1905.4459228515625 91.05416870117188 24533.3828125 93.0698471069336 41015.80078125 95.04901123046875 16085.541015625 101.80384063720703 1037.9317626953125 103.05416107177734 30959.529296875 105.04458618164062 3723.04736328125 108.01620483398438 1592.88525390625 121.06470489501953 399709.0625 128.95069885253906 3688.965087890625 138.0911102294922 1790.1484375 END IONS BEGIN IONS TITLE=CCMSLIB00016144194 PEPMASS=283.107835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=bendazac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20) INCHIAUX=BYFMCKSPFYVMOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144194 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144194 SCANS=1920 63.02328872680664 5776.58837890625 65.03550720214844 6226.46337890625 65.03892517089844 111083.0859375 65.28241729736328 4208.9921875 69.82644653320312 3288.51025390625 79.05447387695312 6917.6943359375 82.31913757324219 4408.08349609375 91.05418395996094 7630902.0 92.04935455322266 6376.76220703125 93.05741882324219 11163.369140625 95.04911804199219 11163.71875 103.05410766601562 16301.2236328125 104.04957580566406 4797.60009765625 105.0333480834961 11652.9462890625 105.06977081298828 165108.078125 106.06460571289062 6443.23876953125 115.05398559570312 6414.0634765625 115.5317611694336 4534.177734375 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977242.0625 238.5536346435547 3878.22216796875 242.4481658935547 4341.01611328125 255.11273193359375 328070.25 265.06781005859375 6700.32373046875 265.09698486328125 283472.59375 283.10760498046875 2483376.75 END IONS BEGIN IONS TITLE=CCMSLIB00016144195 PEPMASS=204.059071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Tasuldine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=c1cnc(SCc2cnccc2)nc1 INCHI=InChI=1S/C10H9N3S/c1-3-9(7-11-4-1)8-14-10-12-5-2-6-13-10/h1-7H,8H2 INCHIAUX=HMCTXMOKMWELFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144195 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144195 SCANS=711 56.06119155883789 2000.262451171875 60.04464340209961 1753.570556640625 64.01890563964844 1862.1007080078125 65.03902435302734 13987.2861328125 66.04674530029297 3611.827392578125 67.04191589355469 6866.57763671875 67.04537963867188 3071.545654296875 71.56379699707031 2112.75634765625 78.59335327148438 2913.07373046875 81.04479217529297 19820.55859375 84.95980834960938 9655.1015625 92.04943084716797 252295.96875 92.9686508178711 2024.69140625 93.05729675292969 686965.75 105.81849670410156 2272.6376953125 110.05988311767578 5168.8671875 118.05309295654297 2505.150634765625 124.0215072631836 37190.3125 125.0166244506836 2445.065185546875 128.509765625 2013.7119140625 145.0760955810547 15129.0244140625 146.08343505859375 5636.28955078125 170.0712127685547 506853.125 171.0790252685547 1056972.5 177.04832458496094 2817.890625 180.9842071533203 6148.529296875 187.03271484375 6829.3916015625 204.05894470214844 1630664.625 END IONS BEGIN IONS TITLE=CCMSLIB00016144196 PEPMASS=228.11499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=tulobuterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)NCC(O)c1ccccc1Cl INCHI=InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3 INCHIAUX=YREYLAVBNPACJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144196 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144196 SCANS=1118 51.17112350463867 23764.98828125 57.07032012939453 964938.125 79.92619323730469 25498.72265625 91.0541763305664 410130.5 117.05708312988281 44574.41015625 118.06503295898438 2065441.5 119.07289123535156 2179678.0 154.04171752929688 15779793.0 172.05223083496094 2791913.0 173.220947265625 29690.6015625 183.19126892089844 34542.3125 210.10411071777344 140924.65625 228.1149444580078 3309691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016144197 PEPMASS=253.104328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Amdoxovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(N)c2ncn(C3COC(CO)O3)c2n1 INCHI=InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14) INCHIAUX=RLAHNGKRJJEIJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144197 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144197 SCANS=214 79.05982971191406 1242.0133056640625 83.51534271240234 1168.4132080078125 83.8384780883789 1102.0572509765625 86.77234649658203 1161.87841796875 103.03907775878906 1329.3873291015625 109.91816711425781 1122.5089111328125 134.04623413085938 4686.88671875 141.48623657226562 1309.5943603515625 151.07266235351562 73490.0 163.26658630371094 1270.3170166015625 193.08309936523438 8612.9208984375 202.25192260742188 1250.3748779296875 252.98287963867188 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144212 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144212 SCANS=2406 55.0546760559082 680023.375 64.38854217529297 74646.609375 67.05455780029297 457161.46875 69.07012939453125 3305223.5 73.02864837646484 9111541.0 73.77372741699219 147897.484375 73.77764892578125 163913.859375 79.05423736572266 124624.6640625 81.0700454711914 494267.1875 83.08074951171875 76164.90625 83.08562469482422 2236909.5 87.04411315917969 2421784.25 91.05367279052734 176882.8125 92.70084381103516 77174.75 93.06967163085938 349701.375 95.08560180664062 979739.9375 97.06470489501953 139097.84375 100.11185455322266 154782.8125 109.06482696533203 125878.5859375 109.10099029541016 146674.234375 111.08042907714844 409710.3125 133.10098266601562 162037.140625 135.264892578125 78025.1484375 141.08009338378906 125200.2890625 141.09085083007812 2298290.5 153.09068298339844 307697.875 155.10650634765625 6645862.5 161.13218688964844 240695.453125 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FILENAME=reframe_drugs_pos_P2_E2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Opc 15161 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-] INCHI=InChI=1S/C18H21N3O3/c1-11(2)8-16-17(22)20-15(18(24-3)21(16)23)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22) INCHIAUX=AFTLYEDBVFGRNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144217 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144217 SCANS=1659 51.919883728027344 4047.343017578125 54.03425979614258 5738.47314453125 54.95792770385742 3669.640625 55.05451583862305 13196.630859375 56.04994583129883 35891.82421875 73.06494140625 15447.798828125 80.04998779296875 4487.4423828125 82.06523895263672 62424.29296875 84.0807876586914 5271.3134765625 94.9775161743164 4110.6904296875 102.05498504638672 6545.3115234375 106.06517791748047 9051.8212890625 109.93008422851562 4271.97216796875 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FILENAME=reframe_drugs_pos_P2_E2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SOLIMASTAT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C INCHI=InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27) INCHIAUX=WORSVFBVUCBRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144223 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144223 SCANS=1024 52.562557220458984 6148.80322265625 52.923892974853516 7650.50341796875 62.92255401611328 7282.5791015625 69.07011413574219 98511.25 71.07345581054688 9406.236328125 81.06998443603516 32394.560546875 82.84178924560547 7631.4697265625 86.09644317626953 1437040.25 91.0391616821289 9915.56640625 94.05227661132812 23000.935546875 106.42720794677734 8565.8271484375 109.07597351074219 5323303.5 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PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C INCHI=InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27) INCHIAUX=WORSVFBVUCBRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144224 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144224 SCANS=1025 85.33830261230469 1564.3541259765625 86.0962905883789 1738.505126953125 90.97660064697266 7331.10009765625 109.07588958740234 10515.818359375 110.71123504638672 1919.345703125 131.05796813964844 3141.260498046875 158.96363830566406 3401.688720703125 210.07398986816406 5115.7080078125 226.95143127441406 2229.16943359375 234.14686584472656 3099.41845703125 244.1419677734375 41584.75 323.1568908691406 6818.6416015625 331.0496826171875 2009.8341064453125 336.1146240234375 1920.3238525390625 431.22540283203125 23145.0 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INCHI=InChI=1S/C28H33N3O9S2/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31) INCHIAUX=PQCIYLDSCOZTFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144231 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144231 SCANS=1692 53.333465576171875 2025.755859375 81.68816375732422 2227.327880859375 85.97663879394531 2157.17626953125 87.41920471191406 2282.797119140625 112.47650909423828 2467.2587890625 127.03047943115234 2116.5205078125 270.8280944824219 2560.48828125 284.046875 7565.28271484375 297.0553894042969 3583.97314453125 297.7480773925781 2723.473388671875 314.08056640625 7655.13525390625 316.03948974609375 5611.6337890625 372.0870056152344 34350.89453125 384.353759765625 3493.077880859375 428.1498718261719 809211.5 625.1238403320312 3261.123779296875 642.1544799804688 221911.125 END IONS BEGIN IONS TITLE=CCMSLIB00016144232 PEPMASS=471.264185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_E2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Bazedoxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144232 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144232 SCANS=1594 51.11053466796875 22885.150390625 53.039024353027344 25920.671875 54.78169631958008 69701.078125 55.05470657348633 1132974.25 56.047386169433594 41991.57421875 56.04994583129883 570255.6875 57.05775451660156 750776.375 57.37472152709961 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IONS TITLE=CCMSLIB00016144233 PEPMASS=522.202793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_E2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=4'-O-beta-D-galactosyl-D-lactose [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 INCHIAUX=FYGDTMLNYKFZSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144233 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144233 SCANS=169 57.03392791748047 1891.6834716796875 59.13936996459961 1384.4158935546875 60.34861755371094 1586.6016845703125 61.02880096435547 18929.83203125 73.028564453125 5640.31982421875 85.02848052978516 35650.09765625 85.43936157226562 1754.9755859375 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PEPMASS=411.144414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_E2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=cetirizine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144236 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144236 SCANS=1612 52.89413070678711 1238.298095703125 56.80825424194336 1339.12890625 61.95825958251953 1545.42578125 63.34931182861328 1318.4932861328125 94.05535888671875 1455.900390625 99.64178466796875 1495.010009765625 122.35382843017578 1433.0194091796875 130.0095672607422 1635.67626953125 143.117431640625 1811.5196533203125 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=(R)-alpha-Methylhistamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(N)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9) INCHIAUX=XNQIOISZPFVUFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144358 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144358 SCANS=147 52.74080276489258 14322.234375 54.03424835205078 43239.15625 55.05466079711914 65301.23046875 56.96525192260742 165943.625 65.03874969482422 25149.58984375 67.04188537597656 147394.484375 68.04977416992188 19755.228515625 69.04499053955078 79778.0 71.95189666748047 16788.916015625 80.0498046875 91856.5078125 81.0448226928711 4432707.0 81.05726623535156 100291.1328125 81.42500305175781 14707.6513671875 82.05227661132812 42769.5625 82.06023406982422 23154.654296875 82.06523895263672 765087.4375 83.0604476928711 2318323.75 84.9597396850586 1092844.125 95.28125 17426.89453125 99.05522918701172 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_G6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Prazobind [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1 INCHI=InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26) INCHIAUX=MXXRJJCMLRPJOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144360 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144360 SCANS=1436 51.023433685302734 68190.875 53.03913116455078 214097.09375 54.54191970825195 32051.3203125 65.43974304199219 34315.4140625 66.66937255859375 29750.94921875 70.0654296875 61020.0703125 77.03878784179688 172083.546875 87.06745147705078 34567.99609375 88.99378967285156 41075.30859375 92.63955688476562 65552.6015625 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INCHIAUX=LXENKEWVEVKKGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144468 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144468 SCANS=1462 50.0125732421875 5396.96630859375 50.01460647583008 2115.75537109375 51.021400451660156 1814.6962890625 51.02366638183594 2297.9111328125 64.14472961425781 1872.9412841796875 65.03878784179688 2278.046142578125 67.05467224121094 2696.332763671875 74.82215118408203 1943.9638671875 77.03881072998047 2651.85888671875 81.36426544189453 2275.81298828125 91.05422973632812 5027.6904296875 94.04144287109375 3625.37255859375 95.04875946044922 4140.82080078125 102.00973510742188 2262.01318359375 102.0459213256836 2382.280517578125 103.05513763427734 2061.735595703125 104.18580627441406 2115.9951171875 113.01526641845703 2527.94189453125 115.05440521240234 3749.232666015625 121.06448364257812 4635.73681640625 122.03606414794922 11195.884765625 123.0439224243164 23740.576171875 130.0417022705078 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144471 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144471 SCANS=1341 51.398677825927734 21359.337890625 55.272621154785156 22532.16015625 62.40386962890625 24701.916015625 65.03893280029297 106925.5703125 70.12706756591797 32793.40234375 78.03406524658203 53834.3203125 79.10477447509766 26685.166015625 91.05421447753906 4040492.75 92.04954528808594 36637.55078125 94.06500244140625 54786.87109375 104.04910278320312 31377.380859375 106.6673583984375 46925.203125 108.92807006835938 27690.806640625 119.0604019165039 219113.953125 120.04444122314453 84504.421875 120.06791687011719 28410.47265625 120.414306640625 25384.384765625 121.07603454589844 107735.9765625 122.08380126953125 69556.8203125 133.07598876953125 28889.669921875 135.091552734375 40997.74609375 136.099609375 51270.421875 137.0706024169922 48830.84765625 137.09451293945312 42626.6484375 147.05520629882812 194070.640625 147.09201049804688 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_G9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=TAS-119 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1 INCHI=InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30) INCHIAUX=PLAVWQHGBMTMFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144541 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144541 SCANS=1583 53.0388069152832 10162.8310546875 53.041011810302734 2631.983642578125 53.458065032958984 2546.0244140625 66.46542358398438 2454.291748046875 66.46835327148438 2547.95947265625 68.87979888916016 3100.786865234375 70.4594955444336 2193.416015625 71.06082153320312 2602.655517578125 75.14413452148438 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_G9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=rebamipide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144542 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144542 SCANS=1461 50.967342376708984 2374.534423828125 51.02339553833008 5965.966796875 62.037601470947266 2627.913330078125 68.06544494628906 3343.150390625 71.61595153808594 3253.935302734375 75.0231704711914 4949.01904296875 79.76716613769531 3072.2939453125 86.99957275390625 4165.005859375 87.40872955322266 3449.29052734375 93.0336685180664 4691.958984375 93.95327758789062 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325.0725402832031 10332.646484375 371.0791320800781 319565.0 END IONS BEGIN IONS TITLE=CCMSLIB00016144543 PEPMASS=595.152749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_G9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Sultamicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31) INCHIAUX=OPYGFNJSCUDTBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144543 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144543 SCANS=1408 53.039215087890625 7828.49072265625 54.03445053100586 11810.7265625 55.05471420288086 21094.615234375 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INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31) INCHIAUX=OPYGFNJSCUDTBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144544 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144544 SCANS=1409 66.90855407714844 1938.93505859375 67.47119140625 1745.9747314453125 76.72319030761719 1846.635986328125 96.08061981201172 3625.4443359375 100.75386047363281 1866.7666015625 106.06504821777344 8052.70361328125 114.03717041015625 7077.49609375 122.02130126953125 3203.211181640625 134.06068420410156 3859.771728515625 142.14630126953125 2184.198486328125 142.1575164794922 2132.405517578125 144.4929656982422 2305.103515625 146.05795288085938 7930.49267578125 160.18675231933594 2085.641845703125 167.37013244628906 2458.798095703125 182.02450561523438 78511.5390625 196.03675842285156 53051.05859375 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25101.91015625 56.049800872802734 61201.76171875 65.70956420898438 73174.046875 65.71265411376953 42900.02734375 68.0496826171875 72381.1171875 70.06526947021484 47180.2578125 73.02860260009766 336871.3125 82.06503295898438 71612.0 83.06036376953125 101316.671875 84.08075714111328 221001.875 88.07565307617188 36286.47265625 96.08049774169922 61468.3046875 97.0760269165039 895692.8125 100.07549285888672 87892.9296875 101.12779998779297 30952.0546875 110.08394622802734 176059.453125 111.09160614013672 382513.25 112.09937286376953 794438.375 113.10738372802734 74782.03125 115.05410766601562 158517.46875 117.75469207763672 34497.7578125 125.10726165771484 140285.640625 127.05321502685547 34322.25390625 128.06077575683594 47166.22265625 128.09405517578125 43253.55859375 129.06988525390625 211213.484375 139.1229248046875 403514.21875 143.11778259277344 36014.4140625 145.06434631347656 52932.19921875 152.06155395507812 38133.23046875 153.06980895996094 1041424.625 154.07762145996094 355531.03125 155.08546447753906 17285046.0 156.1258087158203 103108.46875 157.13365173339844 141622.90625 165.0697479248047 146936.09375 181.10093688964844 60331.23828125 183.08021545410156 266735.46875 187.3818359375 35624.76171875 212.08203125 40617.64453125 227.10658264160156 6825787.0 310.1672058105469 283009.96875 339.2067565917969 2999412.25 355.2015075683594 93439.2265625 357.21759033203125 292714.65625 539.2901611328125 10024830.0 END IONS BEGIN IONS TITLE=CCMSLIB00016144637 PEPMASS=475.148842 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_B4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-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=CCMSLIB00016144637 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144637 SCANS=1141 50.45458984375 5721.64697265625 50.618980407714844 6682.1455078125 53.0390739440918 116258.0078125 53.713653564453125 9265.583984375 55.33979415893555 8237.1708984375 63.28575134277344 7200.546875 67.361572265625 7921.05126953125 68.58982849121094 12989.5107421875 81.03360748291016 4708895.0 93.70492553710938 7459.29541015625 104.07038879394531 21632.673828125 108.72883605957031 8339.12109375 109.05094146728516 17318.787109375 119.03498077392578 64008.4609375 119.06861114501953 7361.0634765625 136.06167602539062 9432768.0 137.045654296875 116574.640625 166.02638244628906 37764.06640625 169.0048065185547 29539.90234375 186.0308074951172 13367.416015625 189.0575408935547 7975.31591796875 212.04690551757812 90455.5390625 216.06883239746094 11555.171875 216.0879669189453 130399.265625 237.03076171875 59627.5390625 272.06591796875 17984.3671875 274.3707275390625 23711.392578125 280.0731506347656 109216.84375 340.09210205078125 24524.451171875 END IONS BEGIN IONS TITLE=CCMSLIB00016144638 PEPMASS=497.130723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_B4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME="methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate" [M+Na]+ 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=CCMSLIB00016144638 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144638 SCANS=1145 51.02341842651367 3164.394775390625 53.0390625 33529.91796875 55.14048767089844 1794.98046875 61.03997802734375 1592.968017578125 61.5318717956543 1738.6229248046875 63.6703987121582 2035.2584228515625 65.59949493408203 2041.4310302734375 71.12712860107422 1684.4146728515625 81.03361511230469 1120119.0 83.7851333618164 1870.9603271484375 105.16507720947266 1971.635009765625 126.05231475830078 24487.55859375 143.03302001953125 7634.14892578125 146.05780029296875 8423.607421875 153.0037384033203 2051.709716796875 157.03598022460938 9773.48046875 158.0437774658203 36703.23828125 160.01339721679688 123885.0546875 166.08692932128906 4228.60009765625 170.0436553955078 57871.6328125 175.544921875 2306.14306640625 188.00808715820312 2763.3818359375 197.05838012695312 2267.066650390625 206.019287109375 4984.791015625 206.07859802246094 65423.97265625 206.09730529785156 4826.205078125 206.16290283203125 2435.08837890625 216.08798217773438 510581.0 238.06988525390625 416526.03125 240.03982543945312 8863.7578125 259.0132751464844 8915.796875 270.5984802246094 2351.1875 282.05010986328125 19046.765625 362.0761413574219 24738.94140625 380.9360046386719 2469.86279296875 415.8645935058594 2369.301513671875 434.09051513671875 2214.870361328125 466.94635009765625 3726.93359375 497.1304626464844 229663.25 END IONS BEGIN IONS TITLE=CCMSLIB00016144639 PEPMASS=218.140212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_B4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=N6-Cyclopentyl-9-methyladenine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cn1cnc2c(NC3CCCC3)ncnc21 INCHI=InChI=1S/C11H15N5/c1-16-7-14-9-10(12-6-13-11(9)16)15-8-4-2-3-5-8/h6-8H,2-5H2,1H3,(H,12,13,15) INCHIAUX=LZMRVYPPUVMKOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144639 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144639 SCANS=967 69.06685638427734 1770.2662353515625 69.07022857666016 17921.46484375 78.78433227539062 1197.6629638671875 80.1951904296875 1276.398193359375 108.0554428100586 11896.3056640625 108.76742553710938 1255.49853515625 109.52886199951172 1376.34375 123.0665283203125 4470.6015625 126.06640625 2020.4217529296875 133.05078125 15056.763671875 150.07748413085938 425477.375 151.06065368652344 3128.059326171875 176.9738311767578 1462.0677490234375 218.14010620117188 427274.0 222.9371337890625 1473.3277587890625 END IONS BEGIN IONS TITLE=CCMSLIB00016144640 PEPMASS=278.190274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_B4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=amitriptyline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12 INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144640 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144640 SCANS=1594 58.062984466552734 67984.6875 58.06557083129883 768224.625 59.419254302978516 57369.953125 65.03878784179688 68119.21875 69.32115173339844 47173.03125 70.06529235839844 120694.015625 79.05424499511719 177348.203125 82.20475006103516 48488.53125 84.08084106445312 1275454.875 85.08851623535156 104215.203125 85.2412109375 53362.58984375 91.05418395996094 6066845.0 103.0542984008789 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_B4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=DEXETIMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27) INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144641 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144641 SCANS=1291 56.72097396850586 39075.2109375 60.56792449951172 33604.5390625 65.03890228271484 507077.34375 69.4928970336914 36854.484375 75.4560546875 38595.578125 80.04924011230469 46186.9453125 82.06521606445312 2803254.75 84.08089447021484 370258.375 85.54305267333984 42819.28125 87.08576965332031 43609.62109375 91.05419158935547 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FILENAME=reframe_drugs_pos_P3_B4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-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=CCMSLIB00016144642 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144642 SCANS=177 51.65303421020508 1642.0582275390625 56.049827575683594 7631.13134765625 57.0703010559082 3299.87158203125 70.02893829345703 2365.259521484375 71.0857162475586 3461.18798828125 76.03949737548828 19095.81640625 82.065185546875 5169.99951171875 84.04447174072266 103073.609375 85.02852630615234 5324.54150390625 85.03952026367188 5666.64208984375 88.03408813476562 2818.763916015625 88.039306640625 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NAME=Endoxifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3 INCHIAUX=MHJBZVSGOZTKRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016144929 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016144929 SCANS=1706 54.0157356262207 5646.4609375 56.0499382019043 54642.18359375 56.09748458862305 5841.265625 58.06559371948242 2368171.0 79.87928771972656 7000.22705078125 87.39800262451172 6861.30712890625 91.05445098876953 26930.5078125 107.049072265625 36517.12109375 113.19621276855469 6780.79296875 117.07032775878906 8615.171875 128.06216430664062 15351.3173828125 129.06980895996094 86921.9296875 145.06471252441406 69891.3046875 152.10733032226562 76664.34375 155.06051635742188 7930.89794921875 194.07289123535156 21370.345703125 207.08050537109375 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agonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)Cc1ccc(-c2nc(-c3cc(F)c(CN4CC(C(=O)O)C4)cc3)no2)cc1 INCHI=InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29) INCHIAUX=YBIFMTGYWXNIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016145042 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016145042 SCANS=1952 55.21576690673828 1311.5030517578125 57.49713897705078 1285.3580322265625 92.21464538574219 1522.0968017578125 104.38746643066406 1449.027099609375 105.72772979736328 1472.3861083984375 139.02622985839844 1804.948974609375 150.03492736816406 38776.83203125 299.5408630371094 1590.9066162109375 309.1395263671875 58236.671875 325.50970458984375 1764.2576904296875 410.1876525878906 25046.064453125 END IONS BEGIN IONS TITLE=CCMSLIB00016145043 PEPMASS=636.279585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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IONS BEGIN IONS TITLE=CCMSLIB00016145075 PEPMASS=296.201051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_A12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Glemanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1 INCHI=InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2 INCHIAUX=AXNGJCOYCMDPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016145075 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016145075 SCANS=1355 51.02349090576172 114347.71875 52.25473403930664 68220.8984375 56.04991912841797 194615.015625 59.12594985961914 71484.28125 59.804100036621094 65734.9140625 67.0545883178711 387705.125 70.0652084350586 113408.890625 79.05441284179688 2363807.75 82.0653076171875 310570.84375 91.05420684814453 3965675.75 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DATACOLLECTOR=Nina Zhao SMILES=CN=C(Cc1cc2ccccc2cc1)NC INCHI=InChI=1S/C14H16N2/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10H2,1-2H3,(H,15,16) INCHIAUX=NAHCWQNNENHGNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016145176 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016145176 SCANS=1246 62.635650634765625 40549.7421875 67.96880340576172 51902.2734375 68.61603546142578 58894.109375 71.06047821044922 55622.63671875 74.84593963623047 74028.640625 87.2571792602539 51688.2421875 87.41034698486328 51280.94140625 89.67774200439453 57109.296875 100.21435546875 65163.7109375 100.97777557373047 45782.609375 115.05390930175781 172924.34375 132.7007598876953 51258.26953125 141.0697021484375 23736542.0 157.94525146484375 48731.13671875 162.91729736328125 51353.82421875 167.07244873046875 88510.8359375 182.09634399414062 1315841.875 213.13844299316406 22707482.0 END IONS BEGIN IONS TITLE=CCMSLIB00016145177 PEPMASS=257.093139 CHARGE=1 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NAME=VE-822 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CNCc1ccc(-c2noc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)c2)cc1 INCHI=InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27) INCHIAUX=JZCWLJDSIRUGIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016145405 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016145405 SCANS=1490 57.84817123413086 1920.254150390625 62.863441467285156 1739.9869384765625 66.5717544555664 1526.83203125 67.02931213378906 3429.1640625 69.1092529296875 1733.5692138671875 69.9874267578125 2012.10498046875 73.49871826171875 1754.580810546875 77.0974349975586 1697.0069580078125 77.52171325683594 1848.154296875 78.460205078125 1744.6246337890625 82.59276580810547 2022.062255859375 84.26715850830078 1913.1787109375 95.04914093017578 2243.7939453125 102.04627990722656 3241.4501953125 104.04935455322266 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BEGIN IONS TITLE=CCMSLIB00016145486 PEPMASS=494.174361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Dasabuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C INCHI=InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) INCHIAUX=NBRBXGKOEOGLOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016145486 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016145486 SCANS=2054 51.13680648803711 1344.7039794921875 57.070289611816406 29155.92578125 61.75090789794922 1573.7421875 76.0727767944336 1795.4774169921875 78.92608642578125 1989.1661376953125 87.42073822021484 1868.4205322265625 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141.00991821289062 295073.8125 163.0973358154297 18868.876953125 169.0413360595703 3253571.25 180.06398010253906 100670.71875 181.0710906982422 71121.015625 186.08676147460938 18274.140625 197.03614807128906 37354.91015625 207.08749389648438 1111803.125 223.08309936523438 25058.1875 224.09010314941406 114564.5390625 225.08071899414062 12534.45703125 225.09791564941406 781687.125 241.06236267089844 1450580.5 293.1242980957031 308226.09375 294.1320495605469 242330.359375 326.1207580566406 55494.8203125 327.6588134765625 15202.2255859375 378.3860778808594 14958.0869140625 421.1268005371094 553327.125 END IONS BEGIN IONS TITLE=CCMSLIB00016145721 PEPMASS=443.109062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_E3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Etofylline clofibrate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3 INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016145721 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016145721 SCANS=1835 51.70354461669922 1529.883056640625 62.62849807739258 1403.3841552734375 67.48686981201172 1566.8004150390625 73.04059600830078 1726.322021484375 79.17654418945312 1626.9169921875 81.00985717773438 1666.891845703125 85.9703598022461 1553.9368896484375 97.23544311523438 1589.7188720703125 121.26780700683594 1847.972900390625 122.59249114990234 1737.5462646484375 176.3589630126953 1784.00732421875 202.04615783691406 15153.142578125 207.0881805419922 4680.92529296875 220.963134765625 1870.6407470703125 229.0700225830078 7185.078125 245.06394958496094 14373.9306640625 278.67730712890625 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413.1362609863281 6081.96533203125 431.14825439453125 55474.9296875 445.1644287109375 12051.525390625 463.1741027832031 620651.5 END IONS BEGIN IONS TITLE=CCMSLIB00016146276 PEPMASS=498.21139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_B1_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=CE-224535 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COCC(O)Cn1c(=O)cnn(-c2cc(C(=O)NCC3(O)CCCCCC3)c(Cl)cc2)c1=O INCHI=InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30) INCHIAUX=FUCKCIVGBCBZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146276 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146276 SCANS=1594 51.780677795410156 1474.3677978515625 52.01387023925781 1420.8626708984375 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_B10_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=3-CHLORO-8-OXO-7-(2-PHENOXYACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12 INCHI=InChI=1S/C15H13ClN2O5S/c16-9-7-24-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-23-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,17,19)(H,21,22) INCHIAUX=SFKVLPYGFDNYCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146516 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146516 SCANS=1508 54.092586517333984 1281.012939453125 58.66459274291992 1369.103759765625 70.02896118164062 1422.0181884765625 79.05431365966797 1517.9974365234375 80.36417388916016 1612.994140625 83.97506713867188 1556.026123046875 87.04434204101562 2860.64306640625 95.04912567138672 65080.3515625 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146517 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146517 SCANS=1519 52.19068145751953 24869.701171875 56.0499382019043 26379.607421875 58.06557846069336 6775963.0 63.182273864746094 22791.283203125 66.59868621826172 28018.869140625 68.04972839355469 23757.14453125 70.06546020507812 42184.6015625 79.05439758300781 26129.005859375 84.08087158203125 1393151.5 86.09649658203125 121209.296875 91.05418395996094 300167.34375 97.6180419921875 29850.806640625 105.06995391845703 110224.5390625 106.06523895263672 64538.328125 115.05397033691406 157692.46875 117.0698471069336 447477.375 118.06522369384766 79814.8203125 118.10565185546875 21909.73046875 120.08071899414062 592887.9375 128.0620574951172 56159.6171875 129.06959533691406 51201.80078125 130.06488037109375 76937.3046875 131.08567810058594 153146.0 132.0811309814453 53826.8828125 141.0696563720703 269191.6875 143.08558654785156 107097.8359375 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=AMG-517 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146519 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146519 SCANS=2366 51.589576721191406 1302.1446533203125 75.26860809326172 1513.19140625 88.40983581542969 1489.026611328125 90.97669982910156 33425.98828125 105.04468536376953 2019.8330078125 106.22225189208984 1594.0115966796875 111.4410400390625 1787.1990966796875 114.49452209472656 1867.6839599609375 114.60968780517578 1976.033203125 117.05760955810547 2018.0758056640625 122.00594329833984 7200.52685546875 149.01698303222656 8081.33642578125 150.73699951171875 1870.799072265625 151.03488159179688 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DATACOLLECTOR=Nina Zhao SMILES=COc1ncc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OCc3ccccn3)c4)cc2)cc1 INCHI=InChI=1S/C36H39N3O4S/c1-35(2,3)44-33-29-19-28(43-23-27-9-7-8-18-37-27)15-16-30(29)39(31(33)20-36(4,5)34(40)41)22-24-10-12-25(13-11-24)26-14-17-32(42-6)38-21-26/h7-19,21H,20,22-23H2,1-6H3,(H,40,41) INCHIAUX=DGCSBHYGDCRAOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146557 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146557 SCANS=2453 74.67859649658203 2136.593505859375 78.49864959716797 1998.6162109375 82.56010437011719 2120.0205078125 91.28985595703125 2198.869384765625 135.52499389648438 2158.324462890625 168.3797607421875 2083.29052734375 192.1940460205078 2422.816650390625 198.0910186767578 10509.2822265625 291.0564270019531 18326.96484375 301.1300964355469 5196.29931640625 333.103515625 6031.4375 334.1114196777344 7624.6337890625 378.1020812988281 8269.8876953125 483.1353759765625 4662.30517578125 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INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27) INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146822 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146822 SCANS=1582 55.054725646972656 538304.75 56.05002212524414 29545.47265625 58.065650939941406 200735.625 67.3780517578125 27873.99609375 68.04995727539062 38102.2109375 70.06542205810547 1623176.375 71.0732650756836 132168.453125 83.08556365966797 76412.3671875 84.08071899414062 108720.8046875 86.1698989868164 30937.1171875 96.08055114746094 42372.64453125 97.02385711669922 29568.5625 97.0887451171875 319536.1875 110.09654235839844 810514.5625 112.1120834350586 40866664.0 226.03395080566406 65582.2890625 240.0857696533203 40355.8515625 283.08935546875 117403.21875 325.1361083984375 206473.015625 396.2103576660156 1222255.625 406.95404052734375 35503.54296875 END IONS BEGIN IONS TITLE=CCMSLIB00016146823 PEPMASS=407.174903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_D9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=TOZADENANT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c2nc(NC(=O)N3CCC(C)(O)CC3)sc2c(N2CCOCC2)cc1 INCHI=InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) INCHIAUX=XNBRWUQWSKXMPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146823 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146823 SCANS=1518 56.04996109008789 474462.96875 69.05725860595703 7318.19091796875 69.07019805908203 102770.6015625 70.0654525756836 25160.431640625 71.08573150634766 18144.091796875 74.02394104003906 163868.234375 79.05432891845703 25682.46875 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DATACOLLECTOR=Nina Zhao SMILES=CCN(CC)c1cc(C)nc2ncnn12 INCHI=InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 INCHIAUX=GSNOZLZNQMLSKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146873 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146873 SCANS=994 50.13048553466797 52068.74609375 55.33185577392578 59200.9921875 55.67589569091797 125416.140625 56.06495666503906 64433.32421875 57.777313232421875 51798.64453125 61.54015350341797 52129.0234375 61.688297271728516 101635.953125 62.027347564697266 58513.140625 63.12818145751953 68367.4453125 65.36275482177734 64667.61328125 66.03401947021484 319536.53125 66.07481384277344 66018.6328125 67.02604675292969 71666.3828125 67.02934265136719 863765.25 70.04002380371094 58628.7890625 70.06526947021484 164227.578125 80.0497817993164 83726.21875 82.06513977050781 84746.3046875 83.06043243408203 152551.5 84.7269058227539 63377.64453125 85.05081176757812 136420.265625 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_C8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Pimodivir [M+NH3+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=CCMSLIB00016146875 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146875 SCANS=1550 50.209388732910156 1547.2423095703125 50.93185043334961 1880.52783203125 52.13556671142578 1684.883544921875 56.51673126220703 1517.449462890625 58.065589904785156 43847.33203125 59.06898880004883 10621.8212890625 85.10929870605469 4211.65380859375 86.09648895263672 1164630.75 87.09375 28188.798828125 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F1_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=L001641 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25) INCHIAUX=XSOXUIXLUNBLJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146903 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146903 SCANS=1337 54.90919876098633 8446.9521484375 55.01812744140625 27627.537109375 62.800148010253906 12036.2158203125 64.8556900024414 8952.5224609375 65.03900909423828 16640.396484375 70.25074005126953 11188.779296875 71.01301574707031 17049.359375 72.11590576171875 10294.0654296875 73.02851867675781 13306.3095703125 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NAME=NCGC00016823-01 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C INCHI=InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26) INCHIAUX=ZEMIJUDPLILVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016146907 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016146907 SCANS=1941 57.07033920288086 82697.7890625 66.27084350585938 1674.281982421875 79.25536346435547 1782.24755859375 81.9387435913086 1530.7320556640625 114.03728485107422 17639.10546875 160.0426483154297 29178.240234375 191.08045959472656 1976.8111572265625 197.0706787109375 11107.5078125 206.0087432861328 1893.3453369140625 244.07550048828125 2416.48486328125 244.09994506835938 42764.05859375 248.130126953125 2280.35009765625 274.1103820800781 34057.19921875 274.1389465332031 1324.79150390625 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F5_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SCHEMBL3366650 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)c1c(NC(=O)c2ccc(C(=O)O)cc2)cc(NC(=O)CC)cc1 INCHI=InChI=1S/C20H20N2O6/c1-3-17(23)21-14-9-10-15(20(27)28-4-2)16(11-14)22-18(24)12-5-7-13(8-6-12)19(25)26/h5-11H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=BUBVVEAEAWHBBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147110 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147110 SCANS=1953 53.16880416870117 13184.6171875 53.88875198364258 39479.34765625 55.018646240234375 11639.3388671875 57.03398895263672 15858.470703125 65.0389633178711 438789.28125 80.04975128173828 17378.0546875 84.93087005615234 14735.6240234375 93.01061248779297 15265.90234375 93.03329467773438 37122.2109375 95.04907989501953 75822.953125 105.03352355957031 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147114 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147114 SCANS=1658 55.0721549987793 17234.7421875 56.29527282714844 10731.98828125 65.03898620605469 12737.873046875 76.34221649169922 13192.2880859375 79.1602554321289 10872.220703125 84.68494415283203 15576.0712890625 87.3904800415039 12388.294921875 90.3984375 13588.8271484375 94.03982543945312 42481.1171875 95.04901885986328 15951.0830078125 107.04900360107422 15497.0966796875 119.03501892089844 91436.140625 121.0282974243164 87649.984375 136.0616912841797 3457213.0 137.0458526611328 129926.375 145.06455993652344 16391.015625 146.05189514160156 16338.236328125 147.05984497070312 29300.443359375 153.38108825683594 12346.4755859375 162.0413818359375 17687.935546875 174.0765838623047 23266.708984375 174.69076538085938 14885.8837890625 176.09291076660156 180261.875 177.0693359375 14210.4931640625 186.07623291015625 19884.751953125 187.08554077148438 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147269 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147269 SCANS=1320 53.30338668823242 15499.1435546875 55.018310546875 134952.71875 68.04973602294922 26040.81640625 79.05435943603516 45233.71484375 82.06507110595703 22936.951171875 91.05412292480469 192417.390625 92.0623550415039 17972.0078125 96.08067321777344 63208.1328125 98.97552490234375 22502.669921875 103.053955078125 107025.140625 104.06197357177734 74805.9296875 105.06980895996094 444317.5625 109.04484558105469 313225.1875 113.03966522216797 66293.2109375 115.05420684814453 77021.8046875 117.0700454711914 44209.18359375 118.06489562988281 23296.43359375 119.0727310180664 33337.2890625 120.08030700683594 38005.04296875 121.06444549560547 49347.36328125 123.0239486694336 3054198.25 123.06004333496094 50490.4765625 128.06211853027344 23131.5 129.06976318359375 55808.59765625 130.0647735595703 103146.375 132.08091735839844 76084.90625 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FILENAME=reframe_drugs_pos_P3_D10_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=bemnifosbuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30) INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147314 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147314 SCANS=1392 69.68171691894531 1973.4801025390625 94.9022445678711 1833.7398681640625 118.49016571044922 2175.770751953125 121.06498718261719 5115.70166015625 134.23373413085938 2054.1318359375 144.06277465820312 2521.743896484375 162.8357696533203 2219.60595703125 164.08071899414062 3106.269775390625 165.08840942382812 6965.38916015625 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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=CCMSLIB00016147378 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147378 SCANS=896 50.98413848876953 1536.703369140625 52.94221878051758 1445.976806640625 58.622161865234375 1409.7320556640625 59.263301849365234 1184.8017578125 61.29654312133789 1765.5467529296875 63.38518142700195 1267.372314453125 67.83528900146484 1396.07666015625 78.49219512939453 1557.650390625 79.74806213378906 1348.7755126953125 85.8611068725586 1359.8485107421875 115.09083557128906 1686.70166015625 145.95980834960938 1443.8609619140625 213.29623413085938 1805.663330078125 243.59059143066406 1699.9879150390625 263.7577819824219 1650.557861328125 314.0097961425781 1506.7608642578125 339.0078430175781 287419.59375 356.03424072265625 128635.2890625 357.01904296875 1616.27197265625 END IONS BEGIN IONS TITLE=CCMSLIB00016147379 PEPMASS=289.144727 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_B7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-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=CCMSLIB00016147379 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147379 SCANS=747 57.133384704589844 1413.97802734375 61.240997314453125 1636.289794921875 64.04582977294922 1548.249267578125 71.25794982910156 1807.298583984375 87.4177017211914 1751.02587890625 87.74786376953125 1521.58447265625 90.9765853881836 34389.42578125 130.7918701171875 1810.0557861328125 152.06173706054688 12982.03515625 153.06964111328125 117148.9453125 179.07229614257812 5645.82861328125 180.08059692382812 304756.4375 194.0595245361328 2188.718505859375 205.07537841796875 13561.3017578125 206.08348083496094 31027.287109375 219.09083557128906 18423.189453125 220.09938049316406 120415.609375 220.93443298339844 13779.5380859375 221.10720825195312 2356023.75 222.114013671875 8667.58203125 242.56088256835938 2055.068603515625 265.8584289550781 1965.5740966796875 289.1439514160156 24225.662109375 END IONS BEGIN IONS TITLE=CCMSLIB00016147380 PEPMASS=246.160054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_B7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Oxolamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCN(CC)CCc1nc(-c2ccccc2)no1 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IONS TITLE=CCMSLIB00016147381 PEPMASS=306.085236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_B7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Bromantane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Brc1ccc(NC2C3CC4CC(C3)CC2C4)cc1 INCHI=InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2 INCHIAUX=LWJALJDRFBXHKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147381 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147381 SCANS=2874 53.03923416137695 5974.728515625 55.05470657348633 18703.828125 67.05455780029297 381559.125 69.07022857666016 31488.935546875 69.19117736816406 5092.4521484375 72.65974426269531 4900.4521484375 75.7453384399414 7305.22900390625 79.05439758300781 182244.65625 81.06993865966797 64516.0390625 90.9769515991211 5706.4912109375 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USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147382 SCANS=1135 54.82563400268555 2725.449951171875 55.24699401855469 2896.327392578125 55.540645599365234 4405.64990234375 63.276222229003906 2802.019287109375 65.03887939453125 4204.10986328125 77.03952026367188 3069.677734375 109.0106430053711 74678.171875 118.35333251953125 3031.357177734375 120.23173522949219 2950.465087890625 121.01051330566406 8297.1455078125 137.00547790527344 531354.0 165.0695037841797 22046.185546875 166.07763671875 40514.8046875 167.0854034423828 4254.75830078125 178.0774688720703 14157.490234375 184.0340118408203 31933.12890625 197.0418243408203 1414504.0 199.0574188232422 1489414.875 210.04922485351562 4967.8935546875 211.05746459960938 673309.6875 228.083984375 78813.515625 229.0681610107422 42541.87109375 246.09498596191406 27862.751953125 END IONS BEGIN IONS TITLE=CCMSLIB00016147383 PEPMASS=335.076965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_B7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=GSK-1482160 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1 INCHI=InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22) INCHIAUX=BJEMSIVBBUBXMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147383 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147383 SCANS=1618 50.58577346801758 15189.9619140625 55.66810989379883 16075.5625 68.04972076416016 76253.578125 68.43470764160156 17160.82421875 70.0654296875 547177.3125 81.45706176757812 17631.2265625 98.06002807617188 11382789.0 143.00650024414062 32844.11328125 151.03958129882812 39766.0390625 154.8585662841797 14974.892578125 161.88238525390625 15220.236328125 193.00270080566406 399054.875 196.16673278808594 16624.693359375 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281.0756530761719 2547360.5 282.0568542480469 51620.44921875 283.04449462890625 607613.5625 300.0612487792969 38088.62890625 301.0552978515625 701094.125 351.1175231933594 2135012.25 379.14849853515625 116823.640625 404.7510070800781 15499.5546875 431.1801452636719 28300.091796875 449.1903991699219 5024157.5 END IONS BEGIN IONS TITLE=CCMSLIB00016147385 PEPMASS=220.111442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_B7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=GW274150 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(N)=NCCSCCC(N)C(=O)O INCHI=InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=MOLOJNHYNHBPCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147385 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147385 SCANS=165 54.25079345703125 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INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147422 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147422 SCANS=1822 52.42362976074219 29145.794921875 52.59253692626953 30733.029296875 58.065311431884766 50823.03515625 64.2461929321289 30376.400390625 67.28030395507812 31677.87109375 72.0445785522461 1813260.125 75.5729751586914 26611.67578125 75.74114990234375 62839.91015625 75.75474548339844 28108.380859375 77.7826919555664 39427.93359375 79.74525451660156 33217.46875 79.89014434814453 26563.623046875 83.32662200927734 27461.626953125 87.40253448486328 39898.5078125 91.05412292480469 98193.234375 101.24466705322266 34162.34765625 105.03298950195312 76807.671875 115.05393981933594 548070.5 134.09608459472656 60086.23046875 147.06922912597656 33163.69140625 160.1124267578125 38673.5625 160.14215087890625 32473.755859375 165.0696258544922 64129.31640625 165.84292602539062 33847.1328125 167.08522033691406 211713.296875 178.07736206054688 140479.875 179.08502197265625 53324.15234375 189.11505126953125 40591.4140625 193.1010284423828 172492.25 194.09765625 39843.09375 210.12747192382812 7882209.0 222.08905029296875 44037.5546875 223.09918212890625 63841.1328125 224.0823211669922 43766.18359375 236.10653686523438 55587.35546875 238.12222290039062 546911.625 266.1536560058594 26410734.0 332.9191589355469 35131.171875 390.5505676269531 35934.078125 477.2294921875 2729183.5 END IONS BEGIN IONS TITLE=CCMSLIB00016147423 PEPMASS=315.137024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Lorcinadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1 INCHI=InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2 INCHIAUX=NCPBMOFVRBEVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147423 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147423 SCANS=1270 50.820926666259766 1206.5166015625 55.312374114990234 1358.9637451171875 64.97758483886719 2491.2744140625 70.77179718017578 1192.8638916015625 72.1490707397461 1336.4520263671875 85.78491973876953 1507.7864990234375 91.05413818359375 25171.240234375 115.05412292480469 80275.1328125 116.06214141845703 2482.14501953125 117.06974792480469 730266.375 156.03219604492188 9816.08984375 182.04733276367188 1904.9842529296875 197.05873107910156 9427.7529296875 199.07449340820312 6115.28662109375 315.136962890625 54382.8125 320.40191650390625 1894.4288330078125 END IONS BEGIN IONS TITLE=CCMSLIB00016147424 PEPMASS=507.245702 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Roblitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147424 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147424 SCANS=1169 50.57625961303711 1620.739501953125 52.13274383544922 1516.1585693359375 52.468406677246094 1437.327880859375 71.67412567138672 1703.10302734375 99.09148406982422 4269.64501953125 101.94283294677734 1753.1644287109375 106.98759460449219 1635.7047119140625 115.560791015625 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Inarigivir soproxil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36) INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147426 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147426 SCANS=1140 53.03901290893555 4189.60546875 62.603126525878906 1978.6865234375 67.42755126953125 1936.2479248046875 81.03359985351562 74769.953125 82.56419372558594 2756.888671875 110.80199432373047 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TITLE=CCMSLIB00016147433 PEPMASS=269.07649 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME="(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCNC1=NC2C(OC(C(F)F)C(O)C2O)S1 INCHI=InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13) INCHIAUX=UDQTXCHQKHIQMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147433 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147433 SCANS=390 54.123924255371094 1168.4947509765625 56.049835205078125 1418.91015625 57.68948745727539 1317.7275390625 58.17202377319336 1220.682861328125 59.99048614501953 4533.26904296875 66.69790649414062 1217.090087890625 67.162109375 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1 INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28) INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147434 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147434 SCANS=1475 50.63763427734375 20231.498046875 51.98974609375 20814.408203125 52.198089599609375 19509.41015625 57.060943603515625 23967.642578125 61.210445404052734 21126.060546875 63.35734176635742 32716.0625 65.01995849609375 54873.671875 65.02320098876953 45521.82421875 78.86986541748047 32048.9921875 87.39733123779297 25228.580078125 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10506.248046875 455.7287902832031 2406.9140625 489.26239013671875 5380.751953125 553.2237548828125 222233.625 END IONS BEGIN IONS TITLE=CCMSLIB00016147551 PEPMASS=260.104053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F1_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=817204-33-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(F)C(O)C(CO)OC1n1ccc(N)nc1=O INCHI=InChI=1S/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17) INCHIAUX=NYPIRLYMDJMKGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147551 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147551 SCANS=266 50.85116958618164 1037.686767578125 59.57489013671875 1122.92041015625 70.41500854492188 1046.0455322265625 73.02857208251953 1410.03125 77.9140396118164 1248.311767578125 95.02391052246094 4776.814453125 99.45187377929688 1389.49365234375 112.05045318603516 222532.03125 134.38694763183594 1377.442138671875 151.9268798828125 1353.8677978515625 193.88307189941406 1717.8824462890625 260.1055603027344 3132.312744140625 END IONS BEGIN IONS TITLE=CCMSLIB00016147552 PEPMASS=282.085848 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F1_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=817204-33-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(F)C(O)C(CO)OC1n1ccc(N)nc1=O INCHI=InChI=1S/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17) INCHIAUX=NYPIRLYMDJMKGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147552 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147552 SCANS=252 53.44802474975586 1054.1668701171875 70.34967803955078 1215.8543701171875 102.53527069091797 1282.5816650390625 112.05039978027344 3589.537109375 126.34966278076172 1468.4293212890625 130.57754516601562 1390.9332275390625 134.0321807861328 27575.43359375 240.0973358154297 4980.48583984375 262.0795593261719 154791.5625 282.08575439453125 69220.7265625 END IONS BEGIN IONS TITLE=CCMSLIB00016147553 PEPMASS=576.252272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F1_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=PD159637 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38) INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin 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244.26271057128906 6872.24267578125 248.1099853515625 83786.0546875 265.1365966796875 1077717.25 266.116455078125 13623.6015625 276.10430908203125 22338.87890625 284.12774658203125 3275279.0 304.1019287109375 14978.349609375 312.1225891113281 615831.5 318.1787109375 8991.642578125 349.80322265625 8727.8603515625 558.2333984375 10494.3056640625 576.2802124023438 6934.599609375 END IONS BEGIN IONS TITLE=CCMSLIB00016147554 PEPMASS=598.234023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F1_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=PD159637 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C 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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=CCMSLIB00016147584 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147584 SCANS=1849 52.19326400756836 5882.9443359375 55.05466842651367 58548.34765625 73.06495666503906 215034.953125 75.61065673828125 7202.15625 79.85409545898438 6133.931640625 80.04947662353516 24654.88671875 81.0572509765625 15606.9189453125 91.86211395263672 8565.34765625 94.60745239257812 6936.83349609375 106.05213928222656 7724.7451171875 107.06021881103516 460038.15625 108.06804656982422 2351990.0 109.04463195800781 59893.1640625 109.05207061767578 31375.01953125 112.52875518798828 6651.427734375 115.0540542602539 13545.447265625 118.06488800048828 9070.95703125 128.06149291992188 13417.1630859375 129.0693817138672 16632.068359375 131.0726776123047 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DATACOLLECTOR=Nina Zhao SMILES=CCCCCCCCCN1CC(O)C(O)C(O)C1CO INCHI=InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3 INCHIAUX=FTSCEGKYKXESFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147620 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147620 SCANS=1343 57.03374099731445 17538.208984375 57.07033920288086 58855.359375 57.37385940551758 9043.71484375 58.06548309326172 43608.52734375 58.20191955566406 8893.9775390625 58.33708953857422 9539.5791015625 60.04469680786133 39465.22265625 68.04969787597656 41509.328125 69.03380584716797 85149.2421875 69.07006072998047 8556.5537109375 70.0654296875 24598.29296875 71.0494384765625 11582.318359375 71.085693359375 37458.51953125 72.04442596435547 10317.53515625 74.06018829345703 35256.796875 77.39044189453125 9340.6806640625 80.04963684082031 71659.671875 82.065185546875 75833.4609375 83.69843292236328 9584.1435546875 85.10124969482422 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TITLE=CCMSLIB00016147706 PEPMASS=288.106557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F5_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Metacavir [M+Na]+ 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=CCMSLIB00016147706 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147706 SCANS=846 57.53274917602539 3561.580322265625 57.53519058227539 1701.85302734375 88.72429656982422 1460.323974609375 97.19529724121094 1469.8887939453125 110.42660522460938 1646.5316162109375 123.04142761230469 1795.189697265625 131.24246215820312 1512.80859375 132.3299102783203 2727.083740234375 156.2401885986328 1669.596435546875 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1870.2369384765625 213.93084716796875 1861.605224609375 END IONS BEGIN IONS TITLE=CCMSLIB00016147813 PEPMASS=506.228655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_C4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=hepronicate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1 INCHI=InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3 INCHIAUX=GUIBJJJLGSYNKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147813 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147813 SCANS=2261 51.02341079711914 7131.240234375 52.76124572753906 1545.5042724609375 55.054561614990234 4041.625244140625 67.05449676513672 16256.2978515625 76.10746765136719 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FILENAME=reframe_drugs_pos_P2_C4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Tifemoxone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=SC1=NCCC(COc2ccccc2)O1 INCHI=InChI=1S/C11H13NO2S/c15-11-12-7-6-10(14-11)8-13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,15) INCHIAUX=NIPRGEWHJUTVQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147814 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147814 SCANS=1533 50.34226608276367 6048.4794921875 51.98442840576172 5369.98095703125 53.039085388183594 8576.8857421875 53.852691650390625 6313.18212890625 58.322723388671875 6121.00341796875 58.995262145996094 7402.41015625 65.03890228271484 15002.208984375 65.78330993652344 7903.85107421875 66.10559844970703 7167.93701171875 68.0497817993164 31403.15625 69.03397369384766 8224.97265625 70.06536865234375 4023361.0 71.04924774169922 7147.4169921875 77.03890991210938 8902.2578125 79.05423736572266 27556.85546875 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IONS TITLE=CCMSLIB00016147815 PEPMASS=258.112601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_C4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=tolmetin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147815 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147815 SCANS=1801 55.018436431884766 7448.17724609375 65.0389175415039 69330.8046875 67.05461120605469 14713.15234375 67.45480346679688 5009.62158203125 68.23681640625 6340.45361328125 76.07574462890625 5920.82080078125 76.19141387939453 6382.93310546875 87.7430648803711 6685.00732421875 89.03817749023438 5157.97607421875 91.05416107177734 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_C4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Golotimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=CATMPQFFVNKDEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147817 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147817 SCANS=947 50.849632263183594 1701.858154296875 51.9943962097168 1406.732421875 53.22188186645508 1859.5499267578125 53.61763000488281 1416.350830078125 53.64336013793945 1464.883544921875 56.0498161315918 7282.17578125 58.83624267578125 1437.8797607421875 60.60753631591797 1455.5458984375 62.110408782958984 1521.9996337890625 62.46198654174805 1421.1605224609375 65.17735290527344 1457.54931640625 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PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147879 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147879 SCANS=1679 53.039031982421875 2524.167236328125 55.018585205078125 2088.996826171875 58.35744094848633 1583.528564453125 61.44814682006836 1716.462646484375 64.97724914550781 1714.4376220703125 66.98877716064453 2071.8427734375 67.05445861816406 2149.287109375 68.04977416992188 27868.4453125 69.07015991210938 4760.365234375 74.06562805175781 1669.775634765625 79.0543441772461 6541.935546875 80.0495834350586 114627.90625 80.83455657958984 1881.06103515625 81.05738067626953 15804.279296875 81.07002258300781 6139.197265625 90.9382095336914 1971.9146728515625 91.05430603027344 2434.434814453125 93.0697250366211 4931.56884765625 94.06490325927734 5349.36865234375 95.04911804199219 8172.1015625 95.07261657714844 2553.92333984375 96.08070373535156 19357.466796875 97.04486083984375 14668.0546875 97.07600402832031 4715.60888671875 105.03374481201172 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TITLE=CCMSLIB00016147881 PEPMASS=524.187725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=ADEFOVIR DIPIVOXIL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147881 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147881 SCANS=1600 57.0703239440918 41913.62890625 59.64049530029297 2297.912353515625 88.76246643066406 2282.29736328125 115.73756408691406 2373.1220703125 129.5128631591797 2306.9462890625 135.06651306152344 2453.869873046875 140.1248016357422 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TITLE=CCMSLIB00016147945 PEPMASS=423.235235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_A10_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Bonactin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1 INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24) INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147945 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147945 SCANS=1891 50.91283416748047 1328.287841796875 60.60912322998047 1550.6705322265625 88.09132385253906 1666.3072509765625 143.5249481201172 2330.838623046875 207.0982666015625 9870.6708984375 225.1100616455078 4578.53759765625 239.1253204345703 152710.890625 337.1182861328125 2006.264892578125 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SMILES=Nc1nc(=O)n(C2COC(CO)O2)cc1 INCHI=InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13) INCHIAUX=RXRGZNYSEHTMHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016147960 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016147960 SCANS=206 60.22334289550781 1262.78662109375 60.761600494384766 1309.351318359375 69.04495239257812 7525.80224609375 73.02867889404297 2091.7783203125 85.02870178222656 2210.4931640625 94.03949737548828 2138.709716796875 95.02397918701172 18388.357421875 98.85218048095703 1463.539306640625 103.03885650634766 5606.45947265625 107.02530670166016 1276.9686279296875 112.05047607421875 996528.625 128.07945251464844 1732.6246337890625 161.18313598632812 1296.215087890625 214.08241271972656 6217.29296875 227.5684356689453 1471.1947021484375 END IONS BEGIN IONS TITLE=CCMSLIB00016147961 PEPMASS=236.064134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=KUL 7211 racemate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H23NO5/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23) INCHIAUX=KKXPBQQLKHBRDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148006 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148006 SCANS=987 58.8835334777832 1325.674560546875 63.29033660888672 1391.087890625 79.05433654785156 4753.04931640625 91.05421447753906 3637.816162109375 93.06997680664062 5090.798828125 95.0491943359375 2914.591796875 102.17098999023438 1424.9271240234375 103.05421447753906 8857.755859375 105.06996154785156 44385.06640625 107.04910278320312 2792.52001953125 121.06480407714844 58950.48046875 121.0735855102539 3483.294677734375 131.0608367919922 1771.416259765625 133.06475830078125 49660.4140625 135.08074951171875 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246.11514282226562 23792.908203125 249.04742431640625 79461.546875 250.0703125 236175.96875 251.07806396484375 53614.11328125 252.084228515625 436261.71875 263.06353759765625 257761.578125 264.07159423828125 778115.25 277.07867431640625 69225.578125 278.0872497558594 374884.5 279.094970703125 2675412.25 295.12347412109375 26292.673828125 297.1054992675781 1045475.125 322.10064697265625 45950.7734375 327.0960998535156 27373.310546875 364.21759033203125 28236.1640625 379.0137634277344 26831.75 382.13714599609375 2866607.75 400.1476745605469 14749843.0 END IONS BEGIN IONS TITLE=CCMSLIB00016148011 PEPMASS=327.206863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_C3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SCHEMBL5856881 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1 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Zhao SMILES=Cc1nc2c(ccnc2)n1-c1ccc(OCc2cc(C=Cc3nc4c(ccc(F)c4)s3)ccc2)cc1 INCHI=InChI=1S/C29H21FN4OS/c1-19-32-26-17-31-14-13-27(26)34(19)23-7-9-24(10-8-23)35-18-21-4-2-3-20(15-21)5-12-29-33-25-16-22(30)6-11-28(25)36-29/h2-17H,18H2,1H3 INCHIAUX=DXTYGLAQRALLEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148018 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148018 SCANS=1987 52.4584846496582 2023.6671142578125 53.31496047973633 1744.0057373046875 57.91340637207031 1859.6552734375 62.544883728027344 1749.490966796875 73.74838256835938 3018.876953125 73.75228881835938 1952.2059326171875 73.9808120727539 2302.1396484375 75.43427276611328 1830.45166015625 80.0369644165039 6500.61865234375 80.16780853271484 3320.54052734375 80.17179870605469 3168.827880859375 80.52345275878906 2189.683349609375 90.97665405273438 5269.0751953125 92.03649139404297 8769.6005859375 93.0444564819336 2044.51318359375 102.4789810180664 1941.848388671875 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END IONS BEGIN IONS TITLE=CCMSLIB00016148019 PEPMASS=378.18488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_C3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=PRX-03140 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2c1scc2 INCHI=InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24) INCHIAUX=SCHKZZSVELPJKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148019 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148019 SCANS=1621 58.065513610839844 4326.8671875 64.0567398071289 1614.356689453125 69.39242553710938 1375.59521484375 71.87079620361328 1297.4833984375 75.03121948242188 1437.753662109375 86.09652709960938 3186.2685546875 98.0963134765625 15869.384765625 126.12767791748047 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3087.993896484375 364.1554260253906 121498.2421875 371.1297302246094 6754.03076171875 372.138427734375 6470.1552734375 375.15948486328125 4528.93505859375 387.16119384765625 16525.08984375 388.1555480957031 9814.6025390625 402.1747131347656 2976.370849609375 404.1866760253906 188271.71875 422.1973876953125 679776.25 END IONS BEGIN IONS TITLE=CCMSLIB00016148614 PEPMASS=751.363468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_D12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=CHEMBL306620 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NC(N)=Nc1ccc(CNC(=O)N2CCN(C(=O)OC3COC4C(OC(=O)N5CCN(C(=O)NCc6ccc(N=C(N)N)cc6)CC5)COC34)CC2)cc1 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USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148716 SCANS=1890 51.00837326049805 1337.6268310546875 51.78582763671875 1965.624755859375 52.736228942871094 1707.64111328125 53.653472900390625 1806.0810546875 59.919551849365234 1792.6781005859375 67.4941635131836 1652.3272705078125 83.41119384765625 1890.6038818359375 96.78201293945312 2309.91455078125 106.0261001586914 12691.6611328125 130.6066131591797 2160.62939453125 141.89395141601562 1753.9906005859375 171.40867614746094 2199.1533203125 180.73025512695312 1969.686767578125 249.03045654296875 31294.650390625 250.03866577148438 4680.39794921875 251.6984100341797 2050.310546875 269.1338195800781 2394.404052734375 316.74517822265625 2090.465576171875 332.0673522949219 834176.875 358.04669189453125 246612.671875 457.15118408203125 302324.75 END IONS BEGIN IONS TITLE=CCMSLIB00016148717 PEPMASS=452.196304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_G5_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Glisolamide [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1 INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26) INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148717 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148717 SCANS=1893 51.0260124206543 1552.48291015625 51.413360595703125 1255.1768798828125 51.94682312011719 1276.513427734375 75.20930480957031 1562.850830078125 84.58891296386719 1491.5189208984375 90.74539947509766 1561.0682373046875 91.85993957519531 1921.96435546875 95.0491714477539 3237.81591796875 96.990966796875 1834.6549072265625 103.05415344238281 22294.029296875 109.03965759277344 2200.90771484375 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_E9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-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) INCHIAUX=SJKUXIYTSZLADR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148864 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148864 SCANS=719 52.3745002746582 1052.759033203125 58.82516098022461 1113.6204833984375 59.035118103027344 1171.193115234375 59.049312591552734 1372.2747802734375 60.251197814941406 1072.702392578125 61.028587341308594 1479.58935546875 62.17605209350586 1179.017578125 67.0545654296875 3192.4208984375 70.9220199584961 1313.6177978515625 73.02859497070312 5463.4482421875 83.04944610595703 1408.874267578125 94.04017639160156 1648.4036865234375 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USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148865 SCANS=736 51.10932922363281 1451.5584716796875 51.477622985839844 1155.4849853515625 53.69824981689453 1419.548828125 90.97662353515625 27247.796875 99.4017333984375 1421.53271484375 120.40209197998047 1424.979248046875 148.37069702148438 1367.639404296875 154.04629516601562 1386.60498046875 159.0277557373047 875229.5625 177.03834533691406 2271.810791015625 204.79930114746094 1544.969970703125 217.47923278808594 1517.1883544921875 220.9341583251953 10513.5244140625 289.09088134765625 47588.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016148866 PEPMASS=325.177158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_E9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=JAK3-IN-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2 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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=CCMSLIB00016148867 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148867 SCANS=990 62.8004150390625 1381.3858642578125 67.98546600341797 1320.2999267578125 69.70060729980469 1557.373291015625 75.59945678710938 1509.326171875 80.94756317138672 1463.350341796875 85.60881805419922 1406.016357421875 88.75020599365234 1605.15771484375 89.99457550048828 5377.05322265625 98.36114501953125 1591.9306640625 119.0217514038086 10438.705078125 131.00216674804688 1628.512939453125 214.57228088378906 1631.8560791015625 229.14552307128906 2261.3681640625 251.1272430419922 14261.2919921875 280.15313720703125 242042.375 314.5571594238281 2056.777587890625 332.994384765625 1659.757080078125 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165.0545654296875 2581544.5 174.05543518066406 36047.1796875 174.07850646972656 33474.921875 175.0504150390625 39129.7265625 177.18199157714844 42923.13671875 193.80218505859375 20621.373046875 203.081298828125 20066450.0 215.4938201904297 18425.48046875 221.09214782714844 310560.75 235.10765075683594 8603791.0 END IONS BEGIN IONS TITLE=CCMSLIB00016148876 PEPMASS=246.123809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=220246-81-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1 INCHI=InChI=1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18) INCHIAUX=GDZXNMWZXLDEKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148876 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148876 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IONS BEGIN IONS TITLE=CCMSLIB00016148877 PEPMASS=303.181582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Aminopropylon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21) INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148877 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148877 SCANS=766 55.018314361572266 877941.75 56.0499153137207 459366.5 57.05764389038086 39271.1015625 65.0388412475586 16153.3623046875 66.53570556640625 20099.40234375 68.0498275756836 25898.767578125 69.04502868652344 42940.09765625 69.8232192993164 24496.265625 70.06531524658203 173097.28125 72.08100891113281 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=acetanilide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)Nc1ccccc1 INCHI=InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) INCHIAUX=FZERHIULMFGESH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148878 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148878 SCANS=1099 51.02344512939453 10462.4091796875 52.61054229736328 5534.8427734375 52.99720001220703 3856.265869140625 53.03898620605469 11036.2138671875 59.197017669677734 3928.6572265625 61.38772964477539 4191.16552734375 61.82958221435547 3651.81640625 61.83344650268555 4752.76123046875 67.054443359375 4753.5263671875 68.38153076171875 3991.01708984375 68.88182067871094 7449.9169921875 68.88526153564453 10000.7841796875 69.05020904541016 3556.6171875 77.03866577148438 21549.634765625 93.05741119384766 13146.01953125 94.06509399414062 5392477.5 94.72330474853516 3866.29052734375 95.0490493774414 168381.90625 105.04459381103516 22147.013671875 110.39186096191406 4289.8486328125 118.06489562988281 24163.232421875 136.0756072998047 2081420.75 END IONS BEGIN IONS TITLE=CCMSLIB00016148879 PEPMASS=240.115021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=bupropion [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(NC(C)(C)C)C(=O)c1cc(Cl)ccc1 INCHI=InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 INCHIAUX=SNPPWIUOZRMYNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148879 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148879 SCANS=1266 52.962608337402344 48575.9765625 54.425079345703125 45392.0546875 57.0703239440918 2606867.0 59.32951354980469 46292.99609375 64.54328155517578 54974.03125 95.16214752197266 59870.24609375 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DATACOLLECTOR=Nina Zhao SMILES=CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1 INCHI=InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15) INCHIAUX=KJADKKWYZYXHBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016148880 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016148880 SCANS=1473 50.013832092285156 1228.8372802734375 57.4294548034668 1270.195068359375 58.05970764160156 1389.007080078125 59.04949188232422 3724.416015625 63.55586242675781 1453.9451904296875 69.03374481201172 17870.759765625 71.01307678222656 3860.5126953125 81.03333282470703 1507.8770751953125 95.04924774169922 3578.38037109375 97.0284194946289 1454.9432373046875 99.04407501220703 5347.70703125 113.05984497070312 12166.513671875 119.97286224365234 1791.08935546875 126.00755310058594 1461.861572265625 126.08143615722656 1352.274658203125 127.03912353515625 3846.287353515625 127.07552337646484 2605.789794921875 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281.10205078125 287271.96875 298.12841796875 6663201.5 329.352294921875 29820.126953125 423.1763610839844 147903.71875 429.168701171875 89136.0 484.81585693359375 29268.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016149062 PEPMASS=493.16132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_C2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=docarpamine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)Oc1c(OC(=O)OCC)cc(CCNC(=O)C(CCSC)NC(C)=O)cc1 INCHI=InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24) INCHIAUX=ZLVMAMIPILWYHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149062 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149062 SCANS=1763 117.0982437133789 4412.93310546875 164.65383911132812 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INCHI=InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24) INCHIAUX=ZLVMAMIPILWYHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149063 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149063 SCANS=1768 56.049983978271484 9029.1689453125 57.07032775878906 1705.2708740234375 57.98731994628906 1661.0692138671875 61.01091003417969 9420.52734375 64.38078308105469 1532.727294921875 77.17523956298828 1560.876708984375 91.05420684814453 18690.826171875 96.7530746459961 1779.9647216796875 98.05982971191406 4786.6064453125 104.05287170410156 14558.205078125 104.43538665771484 1695.4346923828125 104.58539581298828 1967.4464111328125 119.04926300048828 11864.2275390625 119.0846939086914 2068.970947265625 126.0491943359375 1709.33642578125 137.05960083007812 54454.75 146.06346130371094 11719.27734375 165.0907745361328 9913.78125 174.0582733154297 5155.421875 208.6513214111328 2034.2164306640625 209.08065795898438 33816.4296875 220.37612915039062 1838.7889404296875 237.11253356933594 6123.0048828125 281.10052490234375 4070.750244140625 295.29754638671875 1931.1605224609375 298.1283874511719 123942.546875 353.18096923828125 2085.860107421875 END IONS BEGIN IONS TITLE=CCMSLIB00016149064 PEPMASS=485.129669 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_C2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=GLPG0974 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30) INCHIAUX=MPMKMQHJHDHPBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cn1cnc2c(NC3CC4CCC3C4)ncnc21 INCHI=InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17) INCHIAUX=MTQYIGCUBBMQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149067 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149067 SCANS=1174 50.7378044128418 59386.0234375 55.05473327636719 383284.59375 59.790306091308594 54787.71875 61.2575798034668 60903.26171875 65.03868865966797 76092.2265625 65.55686950683594 59985.75390625 67.0545425415039 3689541.75 82.09735107421875 135588.90625 87.22364044189453 125874.5078125 93.06982421875 648788.375 95.04957580566406 64737.76953125 95.08545684814453 11682912.0 96.07520294189453 71968.6328125 101.49357604980469 71075.0390625 101.49951171875 80325.859375 104.28878021240234 70832.390625 108.05541229248047 251437.484375 123.06572723388672 77767.96875 129.7892608642578 71834.8203125 133.0509033203125 214312.609375 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NAME=Propenidazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCOC(=O)C(=Cc1ncc([N+](=O)[O-])n1C)C(C)=O INCHI=InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3 INCHIAUX=GCHKUUOPYMFGEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149543 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149543 SCANS=1594 52.12199401855469 5186.2587890625 52.43629455566406 4385.23876953125 61.902503967285156 5200.31201171875 62.199222564697266 6693.6748046875 62.79243469238281 3827.005615234375 65.02632141113281 11006.875 66.03429412841797 25099.615234375 67.0420150756836 266685.40625 72.68079376220703 4135.056640625 79.04185485839844 14119.2158203125 80.01309967041016 5235.671875 80.03694915771484 25393.734375 81.02117919921875 7872.01708984375 82.00485229492188 13818.8837890625 82.0291748046875 5413.0654296875 85.54509735107422 4442.44677734375 85.69242858886719 4545.5 91.76260375976562 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[M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149692 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149692 SCANS=1316 57.058162689208984 1537.7235107421875 61.64707565307617 2159.39599609375 62.03545379638672 1837.2054443359375 69.03401947021484 2460.94189453125 75.0689468383789 1776.8558349609375 76.76060485839844 2193.622802734375 105.56907653808594 1878.9107666015625 120.03484344482422 2213.95947265625 131.74916076660156 1929.783447265625 142.2588653564453 2100.248046875 150.47703552246094 2372.205078125 200.56875610351562 2080.49658203125 240.08779907226562 2696.610107421875 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USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149737 SCANS=1881 51.770206451416016 1306.533203125 55.05459213256836 3208.771728515625 57.070343017578125 2931.864990234375 64.41646575927734 1404.317626953125 70.02902221679688 10038.9736328125 71.75717163085938 1360.7174072265625 77.87016296386719 1767.865966796875 83.04924774169922 5691.13818359375 85.04474639892578 2379.609375 85.10120391845703 3922.160400390625 90.97637939453125 11046.35546875 96.0079574584961 6869.7021484375 99.36604309082031 1450.3919677734375 100.56517028808594 1456.0911865234375 113.03437042236328 149156.75 113.09603118896484 7543.96484375 152.7063446044922 1538.3419189453125 167.1291961669922 1609.802734375 180.85972595214844 1463.850830078125 193.8961639404297 1646.080810546875 261.14990234375 26351.375 END IONS BEGIN IONS TITLE=CCMSLIB00016149738 PEPMASS=478.25213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME="4-amino-1-((2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)pyrimidin-2(1H)-one" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC1(O)C(O)C(CO)OC1n1ccc(N)nc1=O INCHI=InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16) INCHIAUX=PPUDLEUZKVJXSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149773 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149773 SCANS=183 50.59080123901367 1368.3035888671875 63.968753814697266 1615.4449462890625 67.0294418334961 2092.677734375 69.04499816894531 15685.8251953125 85.02825927734375 2448.945556640625 94.039794921875 5011.70947265625 95.02389526367188 34241.84765625 111.04388427734375 3662.27099609375 112.05040740966797 2027734.625 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SCANS=186 53.13400650024414 1034.2672119140625 75.50692749023438 1155.0445556640625 80.72987365722656 1194.5035400390625 88.98650360107422 1216.09130859375 89.3215560913086 1356.1429443359375 103.8381118774414 1551.0650634765625 134.03231811523438 114715.9375 140.85256958007812 1606.472900390625 159.06610107421875 8192.5576171875 161.0458221435547 6170.23779296875 169.04714965820312 7952.25537109375 179.0560302734375 7661.92138671875 187.0614776611328 3007.85791015625 204.0879669189453 2700.830810546875 214.07188415527344 13166.9384765625 215.0789337158203 8806.5546875 232.08277893066406 29433.80859375 232.10577392578125 2061.86865234375 262.093505859375 7310.93115234375 280.0885009765625 70008.2265625 284.007080078125 1573.032958984375 END IONS BEGIN IONS TITLE=CCMSLIB00016149775 PEPMASS=473.239442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=PF-00835231 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c2cc(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)CO)[nH]c2ccc1 INCHI=InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33) INCHIAUX=QDIMHKWNHMVDJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149775 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149775 SCANS=1577 54.39691925048828 1405.680908203125 64.97749328613281 2794.294677734375 65.73535919189453 1544.7401123046875 67.05439758300781 1982.9888916015625 74.34242248535156 1826.2215576171875 81.06974792480469 2445.4111328125 89.9574966430664 1807.0684814453125 95.04923248291016 2398.94580078125 109.06499481201172 4294.291015625 110.06006622314453 16769.369140625 116.03394317626953 1851.0980224609375 119.04891204833984 9843.2470703125 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2484.199462890625 191.08120727539062 365817.34375 202.03627014160156 2583.56494140625 207.0757293701172 11794.421875 217.03909301757812 4699.9150390625 217.06060791015625 102649.3828125 262.15472412109375 90146.9296875 281.12884521484375 19380.73828125 308.1390075683594 176700.375 309.12286376953125 63995.765625 336.13397216796875 348651.75 379.1387634277344 4313.42724609375 475.5055847167969 2378.6259765625 478.20916748046875 3900.781005859375 END IONS BEGIN IONS TITLE=CCMSLIB00016149853 PEPMASS=500.190028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_G4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=AVN-944 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31) INCHIAUX=GYCPCOJTCINIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149853 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149853 SCANS=1944 50.81538391113281 1794.580810546875 52.93495178222656 1724.9794921875 60.09197998046875 1475.463134765625 72.08104705810547 2654.6103515625 80.72007751464844 1709.828369140625 89.05962371826172 1884.5423583984375 112.65015411376953 1727.6619873046875 121.11201477050781 1830.1724853515625 131.8025360107422 2027.4583740234375 136.0 2064.89111328125 229.05931091308594 2479.503173828125 236.26573181152344 2133.88916015625 284.13623046875 6422.70654296875 310.1161193847656 20963.92578125 375.1423645019531 56988.2421875 401.11920166015625 2399.303955078125 419.13214111328125 137546.53125 500.1898498535156 530383.125 END 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NAME=Saletamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCN(CC)CCNC(=O)c1ccccc1O INCHI=InChI=1S/C13H20N2O2/c1-3-15(4-2)10-9-14-13(17)11-7-5-6-8-12(11)16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17) INCHIAUX=VSSAPBSVPUSKPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016149975 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016149975 SCANS=965 57.31715393066406 10089.0966796875 62.30922317504883 8736.82421875 62.42832565307617 9053.4326171875 63.27191925048828 9713.91015625 65.03875732421875 113062.7265625 69.24571990966797 10717.50390625 72.08097839355469 56955.9453125 74.09661102294922 739915.25 93.03343200683594 39353.46484375 100.11196899414062 500924.46875 100.11861419677734 25593.720703125 111.0435791015625 26863.3515625 116.50111389160156 11792.115234375 117.13848876953125 557140.875 120.04446411132812 166663.5 120.21699523925781 13936.990234375 121.02825164794922 5397580.5 164.07041931152344 18908620.0 183.39344787597656 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INCHI=InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32) INCHIAUX=SFYAXIFVXBKRPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150045 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150045 SCANS=1496 55.0546760559082 25998.212890625 56.219749450683594 1461.108642578125 66.96815490722656 1490.478271484375 73.66150665283203 1572.2109375 74.49128723144531 1546.7706298828125 82.00495147705078 1583.0626220703125 82.77183532714844 1684.420166015625 83.08553314208984 4263.703125 84.08090209960938 2714.214111328125 87.76676940917969 1645.8446044921875 91.05424499511719 8208.3740234375 98.09654998779297 3132.49169921875 110.09632873535156 2257.535400390625 112.11181640625 15508.111328125 118.93084716796875 1807.997802734375 140.75930786132812 1786.0498046875 144.74050903320312 1800.6573486328125 158.06008911132812 8679.75 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FILENAME=reframe_drugs_pos_P3_E12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Elvitegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150046 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150046 SCANS=2269 56.50666046142578 2015.97265625 57.123477935791016 2057.08984375 67.39497375488281 2294.49169921875 69.0700912475586 26234.669921875 74.5821533203125 2173.0244140625 77.4697036743164 2197.10498046875 84.28709411621094 2083.591552734375 88.47437286376953 2548.071044921875 91.86260986328125 2599.845947265625 120.94647216796875 2355.522216796875 125.01567077636719 2974.785400390625 143.0056610107422 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FILENAME=reframe_drugs_pos_P3_E12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Nelarabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1 INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15) INCHIAUX=IXOXBSCIXZEQEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150047 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150047 SCANS=642 50.9356689453125 1476.4783935546875 54.54136276245117 1648.0472412109375 55.01810073852539 2403.08349609375 55.86463928222656 1433.86376953125 57.03379821777344 5891.66357421875 57.280235290527344 1735.11767578125 67.0292739868164 2875.226318359375 69.03353118896484 2515.491943359375 71.01339721679688 2024.5799560546875 73.02845764160156 3595.6640625 78.96365356445312 1496.0806884765625 85.02839660644531 2555.015380859375 87.04393768310547 6989.1201171875 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_E12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Nelarabine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1 INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15) INCHIAUX=IXOXBSCIXZEQEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150048 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150048 SCANS=658 50.629371643066406 1105.8218994140625 50.822078704833984 1477.0225830078125 57.04627227783203 1192.245849609375 63.49090576171875 1369.0706787109375 66.0123062133789 1455.679443359375 66.75920867919922 1266.986572265625 90.53509521484375 1399.0367431640625 91.86295318603516 1779.99267578125 112.2781753540039 1424.3494873046875 151.2951202392578 1724.3739013671875 188.05397033691406 187081.46875 202.52261352539062 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FILENAME=reframe_drugs_pos_P3_E12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)OC(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1OC(=O)OC(C)C INCHI=InChI=1S/C17H25N3O10/c1-8(2)26-16(23)29-12-10(7-21)28-14(13(12)30-17(24)27-9(3)4)20-6-5-11(19-25)18-15(20)22/h5-6,8-10,12-14,21,25H,7H2,1-4H3,(H,18,19,22) INCHIAUX=DLWMEBWXSOSHFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150062 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150062 SCANS=1591 53.515438079833984 5307.32568359375 55.018218994140625 30709.99609375 55.029483795166016 15573.396484375 57.03390121459961 115835.765625 57.04514694213867 5571.23046875 59.049434661865234 9818.1845703125 61.954349517822266 5895.0537109375 68.03719329833984 7588.20166015625 69.00843048095703 8686.3974609375 69.03373718261719 522540.8125 71.01309967041016 48300.58984375 72.61682891845703 6719.60693359375 73.02872467041016 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IONS TITLE=CCMSLIB00016150063 PEPMASS=454.142904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_E12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)OC(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1OC(=O)OC(C)C INCHI=InChI=1S/C17H25N3O10/c1-8(2)26-16(23)29-12-10(7-21)28-14(13(12)30-17(24)27-9(3)4)20-6-5-11(19-25)18-15(20)22/h5-6,8-10,12-14,21,25H,7H2,1-4H3,(H,18,19,22) INCHIAUX=DLWMEBWXSOSHFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150063 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150063 SCANS=1592 54.33116912841797 1208.18212890625 56.98233413696289 1735.8074951171875 79.32488250732422 1715.3902587890625 96.21603393554688 1626.3516845703125 96.84817504882812 1540.4144287109375 103.27677154541016 1757.00927734375 104.79972839355469 1730.2921142578125 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281.22235107421875 8644152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016150093 PEPMASS=540.260541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_B2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Nintedanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 INCHIAUX=CPMDPSXJELVGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150093 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150093 SCANS=1582 56.04971694946289 29310.49609375 58.065433502197266 27484.935546875 65.48200225830078 20654.2890625 70.06543731689453 12925076.0 76.33836364746094 22293.544921875 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179.0726776123047 71772.625 180.0804443359375 597673.6875 199.04458618164062 362249.71875 212.05279541015625 2050391.75 224.0533905029297 52750.34375 236.05331420898438 207897.078125 237.0610809326172 364789.375 238.06747436523438 108865.75 250.06912231445312 87215.1875 278.09881591796875 75740.0 294.13140869140625 68841.2109375 306.130126953125 234311.28125 323.15765380859375 29443670.0 341.8232421875 51137.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016150095 PEPMASS=399.195193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_B2_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Moveltipril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25) INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150095 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150095 SCANS=1627 54.311485290527344 9530.5634765625 55.05475997924805 191945.921875 58.436100006103516 9568.4580078125 63.998046875 9803.0390625 70.06547546386719 394007.0 70.0693588256836 25621.93359375 70.8773422241211 9424.609375 72.17926788330078 8723.1328125 75.026611328125 139777.578125 83.085693359375 2019575.75 111.08048248291016 312961.34375 116.07063293457031 496185.3125 140.76222229003906 10574.240234375 154.12271118164062 2073409.625 154.3636932373047 12337.4365234375 170.2941436767578 10528.146484375 172.0791015625 228195.65625 182.1176300048828 3356457.0 200.07388305664062 52606.2265625 218.0846710205078 1180021.25 244.61282348632812 11624.2763671875 324.7012939453125 11751.8095703125 END IONS BEGIN IONS TITLE=CCMSLIB00016150096 PEPMASS=421.176994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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31285.291015625 378.15576171875 24002.75 395.1780700683594 37386.515625 431.20025634765625 52811.51953125 451.20623779296875 7378605.0 END IONS BEGIN IONS TITLE=CCMSLIB00016150418 PEPMASS=471.178793 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=841290-80-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150418 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150418 SCANS=1677 53.00284957885742 9315.111328125 56.7304573059082 7803.23779296875 60.38538360595703 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TITLE=CCMSLIB00016150422 PEPMASS=578.209693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_F6_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Rociletinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150422 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150422 SCANS=1689 53.36769104003906 2107.720947265625 60.57761764526367 2619.97802734375 97.56368255615234 2511.93310546875 104.09000396728516 2580.4755859375 106.90333557128906 2590.466796875 140.89857482910156 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SMILES=COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47) INCHIAUX=AXRYRYVKAWYZBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150632 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150632 SCANS=1782 63.49047088623047 3657.5634765625 76.20524597167969 3866.4970703125 97.14906311035156 3892.99658203125 166.08338928222656 8645.9111328125 167.3571014404297 4308.5478515625 193.09890747070312 4125.43212890625 211.10511779785156 140504.125 211.96380615234375 5034.3798828125 215.97735595703125 3911.343505859375 221.0911102294922 5960.83154296875 237.1217498779297 9197.73046875 238.11607360839844 123556.3515625 253.1157684326172 260544.296875 268.1263122558594 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NAME=PD159637 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38) INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150636 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150636 SCANS=1999 50.45220184326172 2577.404296875 51.812347412109375 3020.042236328125 63.84528732299805 2909.479248046875 70.87190246582031 3014.5693359375 71.06192016601562 2602.948486328125 144.0777587890625 14084.87890625 190.80421447753906 2982.739990234375 213.09945678710938 8391.8203125 287.1187438964844 469386.71875 297.10357666015625 29661.2265625 306.1099548339844 358283.1875 315.11492919921875 22398.708984375 334.1037292480469 9139.8466796875 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PEPMASS=504.130668 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_D9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=MK-0686 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC(=O)c1c(-c2cc(F)c(C(C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)cc2)cccc1Cl INCHI=InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32) INCHIAUX=WZZIQHIQMWJNLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150785 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150785 SCANS=2187 59.14287567138672 52606.16015625 61.447715759277344 25805.044921875 68.5860366821289 57064.57421875 77.3355941772461 36519.55078125 82.35511779785156 28476.212890625 82.85662078857422 24611.794921875 83.49112701416016 28008.037109375 93.44426727294922 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=antazoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19) INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150786 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150786 SCANS=1373 52.15907669067383 77898.6640625 55.03643035888672 73300.046875 60.14674758911133 88787.59375 60.967262268066406 82923.0078125 63.1869010925293 73298.828125 65.03887939453125 217958.6875 69.9355239868164 80530.5234375 71.0606689453125 962089.3125 91.05419158935547 40812948.0 101.38491821289062 151056.390625 106.06507110595703 821778.1875 115.0698471069336 77954.3359375 118.06497192382812 397129.71875 126.20314025878906 115130.125 127.86054992675781 102885.5859375 128.6255340576172 89722.3125 132.1757049560547 91103.203125 146.08419799804688 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DATACOLLECTOR=Nina Zhao SMILES=OC1CCC(Nc2c3cc[nH]c3nc(-c3ccccc3)n2)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22) INCHIAUX=RBZNJGHIKXAKQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150831 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150831 SCANS=1179 53.03892135620117 13683.734375 63.28801727294922 28982.361328125 79.05437469482422 170688.578125 81.04468536376953 56772.9453125 81.06999969482422 682599.5625 84.25202178955078 11260.73046875 87.67174530029297 11345.7001953125 95.04927062988281 26323.02734375 104.0493392944336 187160.46875 108.0555191040039 500476.8125 133.0502166748047 15300.0478515625 169.0757598876953 34225.13671875 178.94198608398438 11860.16015625 194.07110595703125 983207.125 203.49134826660156 11793.6201171875 211.09768676757812 2824908.25 309.17083740234375 7026033.5 END IONS BEGIN IONS TITLE=CCMSLIB00016150832 PEPMASS=421.085448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_A4_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=COH29 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1 INCHI=InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29) INCHIAUX=LGGDLPSXAGQFSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016150832 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016150832 SCANS=1750 50.287254333496094 1836.6614990234375 55.01826095581055 3841.073974609375 55.557159423828125 2354.890869140625 80.9483413696289 1839.8411865234375 81.0336685180664 26430.388671875 84.87944030761719 1899.8883056640625 85.79486083984375 2364.337646484375 104.04939270019531 2510.974365234375 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IONS TITLE=CCMSLIB00016151210 PEPMASS=279.149185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_C5_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=PROQUAZONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cc2c(cc1)c(-c1ccccc1)nc(=O)n2C(C)C INCHI=InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3 INCHIAUX=JTIGKVIOEQASGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151210 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151210 SCANS=2009 50.97026443481445 77068.5078125 53.01091384887695 76801.5 53.03895568847656 174528.765625 54.888633728027344 283631.125 59.65985107421875 72907.78125 63.02328872680664 96166.5390625 63.095062255859375 86392.6796875 74.65682220458984 89501.21875 77.03897857666016 335112.15625 79.05426788330078 98334.6640625 79.20854187011719 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USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151212 SCANS=1004 53.80851745605469 19408.69921875 63.52781677246094 23478.53125 66.04670715332031 50318.88671875 67.04190826416016 105524.71875 79.04177856445312 659834.25 80.04959869384766 105995.0078125 85.38369750976562 38093.51953125 85.38817596435547 24300.71484375 87.49139404296875 23318.837890625 92.04949188232422 109267.703125 92.45165252685547 26910.61328125 93.05728149414062 10034408.0 94.06510925292969 241442.984375 95.04243469238281 23187.18359375 106.77145385742188 24261.59765625 111.03118896484375 136176.578125 166.84283447265625 27204.90625 180.0806427001953 155371.015625 193.0891876220703 28395.71484375 194.08375549316406 113405.3125 194.09877014160156 29433.56640625 195.09144592285156 151850.53125 205.07635498046875 62048.66796875 222.0916290283203 458358.0625 222.1109619140625 40129.8828125 223.08689880371094 60631.7109375 271.1227722167969 4476652.0 272.1302185058594 259458.875 283.12347412109375 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337.0976867675781 139665.015625 339.0936279296875 11876363.0 357.1041564941406 18736260.0 END IONS BEGIN IONS TITLE=CCMSLIB00016151292 PEPMASS=593.077833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O INCHI=InChI=1S/C18H21F2N8O7P3/c1-12-10-28(18(30)22-17(12)29)16-9-14(23-24-21)15(34-16)11-33-36(19)25-37(20,35-13-5-3-2-4-6-13)27-38(26-36)31-7-8-32-38/h2-6,10,14-16H,7-9,11H2,1H3,(H,22,29,30) INCHIAUX=CXVLEFXYPDSUGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151292 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151292 SCANS=2113 53.039024353027344 25317.708984375 53.685970306396484 1750.788330078125 56.0317497253418 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18716.404296875 207.9366912841797 12265.271484375 265.1285095214844 20350.89453125 276.1442565917969 92612.921875 302.1609802246094 103971.4765625 320.1712341308594 323764.6875 390.262451171875 9273.603515625 435.24957275390625 602926.1875 453.2601623535156 1631011.0 END IONS BEGIN IONS TITLE=CCMSLIB00016151309 PEPMASS=452.140766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2 INCHI=InChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(31-10(4)27)13(30-9(3)26)11(32-17)5-29-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28) INCHIAUX=VAOWFBIAKCKHTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151309 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151309 SCANS=1342 53.002559661865234 8125.234375 54.91294860839844 8509.5 69.02992248535156 15565.7314453125 69.03372955322266 307899.875 85.02842712402344 25588.173828125 90.70857238769531 8038.7060546875 91.86129760742188 10524.935546875 97.0282974243164 5842636.0 101.41594696044922 8125.826171875 130.7764434814453 8696.5517578125 139.0387420654297 3560489.5 152.0563507080078 85367.28125 157.04933166503906 267340.6875 176.05770874023438 10716.111328125 194.06674194335938 242909.578125 199.06031799316406 54035.7265625 215.66763305664062 10672.04296875 259.0808410644531 309761.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016151310 PEPMASS=474.122723 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2 INCHI=InChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(31-10(4)27)13(30-9(3)26)11(32-17)5-29-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28) INCHIAUX=VAOWFBIAKCKHTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151310 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151310 SCANS=1343 58.554508209228516 1746.6368408203125 63.04403305053711 1813.5460205078125 69.03355407714844 5831.8310546875 81.4599380493164 1993.006103515625 91.86324310302734 2284.156005859375 97.02224731445312 3440.35595703125 97.02835845947266 62485.6015625 133.84054565429688 1832.0201416015625 133.88343811035156 1978.263671875 139.03884887695312 17912.6953125 183.83840942382812 2363.8193359375 216.0491180419922 494600.375 234.05873107910156 2821.064208984375 474.1230163574219 65232.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016151311 PEPMASS=294.099535 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Islatravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C#CC1(CO)OC(n2cnc3c(N)nc(F)nc32)CC1O INCHI=InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17) INCHIAUX=IKKXOSBHLYMWAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151311 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151311 SCANS=917 53.00254440307617 2291.123291015625 53.039031982421875 4246.60009765625 55.01826095581055 2084.58935546875 55.05464553833008 3037.979248046875 62.77363967895508 1494.49658203125 65.0389404296875 12664.9404296875 67.01827239990234 13847.474609375 67.05106353759766 2846.5859375 67.05452728271484 55019.328125 69.03373718261719 21908.119140625 71.01295471191406 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ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=BP 897 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1 INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30) INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151312 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151312 SCANS=1691 60.459815979003906 1249.6722412109375 61.89241027832031 1662.0897216796875 69.91571044921875 1464.5330810546875 78.63005065917969 1499.8670654296875 89.4925308227539 1526.932373046875 98.09627532958984 4402.04736328125 117.0539321899414 1497.96875 118.06529998779297 1992.7486572265625 120.04434967041016 2196.267822265625 129.51329040527344 1512.4425048828125 145.0647735595703 9558.3603515625 150.09124755859375 2953.631103515625 155.0489501953125 78172.3515625 155.0597686767578 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USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151313 SCANS=195 50.66269302368164 1247.5010986328125 53.03904342651367 1518.826171875 57.07041931152344 1732.81884765625 58.00898742675781 1505.2618408203125 69.03377532958984 2038.18701171875 69.04491424560547 3123.158203125 78.38273620605469 1568.89501953125 81.03356170654297 34265.66015625 95.02391052246094 8539.271484375 97.58383178710938 1369.635498046875 112.05037689208984 451448.71875 129.05450439453125 2078.5595703125 187.68209838867188 1550.7218017578125 194.08938598632812 4546.38916015625 246.32762145996094 1524.5592041015625 273.1701965332031 3197.992919921875 308.1325378417969 287531.75 END IONS BEGIN IONS TITLE=CCMSLIB00016151314 PEPMASS=254.104605 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Lodenosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(C3OC(CO)CC3F)c2ncn1 INCHI=InChI=1S/C10H12FN5O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2,(H2,12,13,14) INCHIAUX=KBEMFSMODRNJHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151314 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151314 SCANS=222 51.36013412475586 1361.6685791015625 69.03356170654297 3687.390869140625 69.6994857788086 1204.213623046875 73.04496765136719 1874.8411865234375 77.28841400146484 1102.9232177734375 82.3208999633789 1411.4378662109375 87.04387664794922 7230.65185546875 102.50697326660156 1467.904296875 112.05034637451172 3092.017333984375 113.05365753173828 1787.99951171875 125.30984497070312 1305.992431640625 134.4079132080078 1392.9222412109375 136.0615692138672 54717.984375 188.0926055908203 1766.8040771484375 190.07156372070312 3184.32421875 215.69552612304688 1449.221435546875 234.09805297851562 29016.6484375 254.1044921875 169587.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016151315 PEPMASS=276.086558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Lodenosine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ncn(C3OC(CO)CC3F)c2ncn1 INCHI=InChI=1S/C10H12FN5O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2,(H2,12,13,14) INCHIAUX=KBEMFSMODRNJHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151315 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151315 SCANS=287 52.338043212890625 1125.255126953125 60.44242477416992 1029.9171142578125 62.183921813964844 1054.5726318359375 124.35572052001953 1430.4188232421875 198.04075622558594 1524.5426025390625 215.01239013671875 1711.5323486328125 234.09840393066406 9779.0419921875 256.08013916015625 86191.1015625 276.0857849121094 13614.1513671875 END IONS BEGIN IONS TITLE=CCMSLIB00016151316 PEPMASS=348.15521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=AKOS037480383 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C17H21N3O5/c21-10-12-14(22)15(23)16(25-12)20-9-7-13(19-17(20)24)18-8-6-11-4-2-1-3-5-11/h1-5,7,9,12,14-16,21-23H,6,8,10H2,(H,18,19,24) INCHIAUX=SSTOCOHQPICFKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151316 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151316 SCANS=975 57.070369720458984 3495.377197265625 61.911746978759766 2526.102294921875 77.03873443603516 4053.7060546875 78.26091003417969 1642.0469970703125 79.05429077148438 32630.513671875 88.14300537109375 6080.66943359375 90.22529602050781 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INCHI=InChI=1S/C17H21N3O5/c21-10-12-14(22)15(23)16(25-12)20-9-7-13(19-17(20)24)18-8-6-11-4-2-1-3-5-11/h1-5,7,9,12,14-16,21-23H,6,8,10H2,(H,18,19,24) INCHIAUX=SSTOCOHQPICFKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151317 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151317 SCANS=976 56.39189910888672 1538.12890625 57.257816314697266 1382.2562255859375 63.69517517089844 1541.712646484375 81.24272155761719 1476.4898681640625 115.71080017089844 1694.474853515625 116.33145141601562 1773.2225341796875 145.95640563964844 1534.1934814453125 238.09483337402344 374717.03125 370.1370544433594 215931.171875 378.4355773925781 1763.5557861328125 END IONS BEGIN IONS TITLE=CCMSLIB00016151318 PEPMASS=311.150019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Lersivirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151318 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151318 SCANS=1866 52.07453155517578 15867.9912109375 56.049861907958984 66894.0546875 64.30550384521484 16598.75390625 67.0418930053711 23870.359375 68.04975128173828 147447.453125 69.05752563476562 28602.66015625 72.72386932373047 14819.181640625 75.98345184326172 15596.8046875 79.0542984008789 24741.73046875 80.04954528808594 405278.78125 81.04451751708984 35721.6171875 82.06507110595703 66612.75 94.06475830078125 102251.078125 94.47059631347656 18074.5390625 95.04911804199219 17450.568359375 95.06008911132812 69833.5 95.07272338867188 127411.71875 96.06796264648438 50257.23828125 96.08071899414062 16124.365234375 107.06013488769531 80454.5546875 109.07588195800781 544559.1875 110.08372497558594 18784.16015625 121.07593536376953 299450.28125 122.08354187011719 103795.203125 123.09151458740234 1249468.25 124.09934997558594 682961.5625 125.10717010498047 43833.28515625 128.04922485351562 68509.5234375 135.0914764404297 440164.21875 137.10719299316406 632606.75 138.115234375 88743.265625 149.10719299316406 296090.5 150.1149444580078 140537.140625 153.10250854492188 34583.1640625 155.06002807617188 63922.94921875 156.05612182617188 31614.125 211.0606689453125 25728.85546875 239.09202575683594 61986.53515625 251.09300231933594 18309.740234375 265.1072692871094 32930.16796875 267.1236877441406 579811.375 284.59625244140625 16848.115234375 289.5454406738281 25591.80859375 293.13909912109375 622510.6875 311.14996337890625 10056594.0 END IONS BEGIN IONS TITLE=CCMSLIB00016151319 PEPMASS=317.168049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 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202.12225341796875 1990.0789794921875 205.04359436035156 3181.772705078125 211.099365234375 6429.32763671875 244.07838439941406 8493.177734375 261.1053771972656 50923.0625 261.14813232421875 1925.8226318359375 266.1572265625 1730.6654052734375 300.14111328125 30215.947265625 317.16796875 161800.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016151320 PEPMASS=229.129438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=H-Gly-Pro-Gly-NH2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=NCC(=O)N1CCCC1C(=O)NCC(N)=O INCHI=InChI=1S/C9H16N4O3/c10-4-8(15)13-3-1-2-6(13)9(16)12-5-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,16) INCHIAUX=JWWLMJFURJYNEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151320 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151320 SCANS=188 50.906517028808594 1691.3958740234375 57.03392028808594 3433.42822265625 57.070281982421875 2869.91259765625 70.06535339355469 583600.3125 70.77645111083984 1976.712646484375 71.08586120605469 5328.55224609375 75.05545043945312 14083.193359375 81.07000732421875 6295.1708984375 85.10128021240234 3264.29736328125 95.08524322509766 3955.3974609375 121.59497833251953 1865.943359375 124.39407348632812 1998.1202392578125 127.08639526367188 486993.4375 128.07046508789062 12589.2314453125 138.0547637939453 6849.71044921875 155.08126831054688 375498.53125 172.1077880859375 148599.328125 182.09242248535156 3574.363037109375 184.10752868652344 5380.017578125 211.1187744140625 15357.4326171875 212.1025848388672 92745.046875 229.12928771972656 93377.7890625 229.1790313720703 8877.689453125 END IONS BEGIN IONS TITLE=CCMSLIB00016151321 PEPMASS=284.098757 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=guanosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)cn2 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) INCHIAUX=NYHBQMYGNKIUIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151321 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151321 SCANS=221 68.63832092285156 1261.051025390625 77.89002990722656 1286.3485107421875 81.8124008178711 1266.38037109375 87.408203125 1399.1519775390625 88.85746002197266 1323.2928466796875 89.05938720703125 2761.2626953125 102.24532318115234 1314.1732177734375 110.0347900390625 2094.98486328125 131.29580688476562 1485.1563720703125 135.03013610839844 2052.7529296875 135.0537109375 23786.740234375 152.05650329589844 305876.71875 153.0404510498047 13256.3740234375 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15718.9775390625 147.78575134277344 15501.326171875 152.05645751953125 4677604.5 153.0404815673828 439535.34375 156.32376098632812 13384.53515625 194.77769470214844 16274.4013671875 197.11692810058594 565050.0625 224.10853576660156 15679.8935546875 343.0088195800781 21839.228515625 348.16607666015625 1073472.25 END IONS BEGIN IONS TITLE=CCMSLIB00016151325 PEPMASS=370.148309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SCHEMBL22618982 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=C=C1C(CO)C(OC(=O)C(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C16H21N5O4/c1-7(2)15(24)25-11-4-10(8(3)9(11)5-22)21-6-18-12-13(21)19-16(17)20-14(12)23/h6-7,9-11,22H,3-5H2,1-2H3,(H3,17,19,20,23) INCHIAUX=HLRYJYSBEHIDMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151325 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151325 SCANS=1274 62.126434326171875 1606.1322021484375 79.05437469482422 6471.6552734375 81.0699462890625 40450.58203125 91.0543212890625 2559.137451171875 107.67827606201172 1679.6214599609375 109.06449127197266 4402.54296875 118.59703063964844 1799.2139892578125 153.2987823486328 2144.737548828125 174.03843688964844 117177.2109375 252.0857696533203 8337.8544921875 282.0958557128906 150017.453125 340.1370849609375 7524.31201171875 370.1482238769531 650660.75 END IONS BEGIN IONS TITLE=CCMSLIB00016151326 PEPMASS=282.155854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SCHEMBL8742523 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21 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162.0772247314453 65068.01953125 163.04859924316406 12221.2060546875 164.05650329589844 420617.84375 165.07681274414062 76571.921875 174.07733154296875 17633.24609375 177.1009979248047 46955.75390625 192.08766174316406 1497113.75 194.10382080078125 23824.513671875 201.93138122558594 11311.6484375 204.0875701904297 31040.568359375 210.09828186035156 1354924.75 222.0983428955078 2084525.5 224.11331176757812 18187.61328125 224.80422973632812 10250.99609375 236.7754364013672 11652.1357421875 252.14512634277344 409921.125 259.7222595214844 13067.6591796875 282.1557312011719 996391.5 END IONS BEGIN IONS TITLE=CCMSLIB00016151327 PEPMASS=304.137727 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_F8_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=SCHEMBL8742523 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21 INCHI=InChI=1S/C12H19N5O3/c1-9(2)19-8-18-4-3-5-20-17-7-15-10-6-14-12(13)16-11(10)17/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,16) INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151327 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151327 SCANS=1219 54.84498596191406 1222.391357421875 72.41487121582031 1118.239013671875 81.03096771240234 2540.729736328125 87.55726623535156 1294.0792236328125 88.07557678222656 10149.2646484375 89.56417846679688 1357.422119140625 96.22732543945312 1287.775390625 97.02588653564453 5229.56982421875 111.04166412353516 4638.359375 112.63859558105469 1499.6356201171875 132.19056701660156 1332.16015625 157.03573608398438 115655.515625 158.04335021972656 3917.8857421875 169.08340454101562 6159.2783203125 171.09921264648438 2125.03857421875 173.03076171875 1502.27001953125 214.0697021484375 2947.721923828125 220.38519287109375 1477.3721923828125 264.6823425292969 1433.441650390625 274.1268615722656 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180.08018493652344 2230.53466796875 186.91197204589844 1970.9259033203125 195.10519409179688 1920.864013671875 195.5941925048828 1593.919921875 230.07313537597656 99585.484375 256.05291748046875 3894.64404296875 284.1785888671875 1716.2454833984375 301.1105041503906 22608.58203125 END IONS BEGIN IONS TITLE=CCMSLIB00016151331 PEPMASS=323.127934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_C9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Pyranocoumarin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O INCHI=InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3 INCHIAUX=ZGFASEKBKWVCGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151331 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151331 SCANS=2304 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151335 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151335 SCANS=1294 51.715641021728516 5104.03076171875 55.054752349853516 6417.6064453125 56.736209869384766 4915.0634765625 67.279541015625 4873.5302734375 69.0699462890625 6860.11279296875 70.06534576416016 42665.89453125 82.36738586425781 5467.931640625 84.08109283447266 9521.25390625 98.09642028808594 1295704.875 126.12767028808594 8973127.0 286.587158203125 5960.04736328125 340.9856262207031 7449.1201171875 386.2557067871094 10948.6865234375 563.333984375 355274.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016151336 PEPMASS=263.113937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_A9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=deazaneplanocin A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=Nc1c2ccn(C3C=C(CO)C(O)C3O)c2ncn1 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FILENAME=reframe_drugs_pos_P1_A9_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=UK-240455 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CS(=O)(=O)N(CCO)c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl INCHI=InChI=1S/C11H11Cl2N3O5S/c1-22(20,21)16(2-3-17)9-7(13)5(12)4-6-8(9)15-11(19)10(18)14-6/h4,17H,2-3H2,1H3,(H,14,18)(H,15,19) INCHIAUX=BGJHUMNCODFLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151337 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151337 SCANS=1302 51.40238571166992 1176.4384765625 56.47543716430664 1500.5189208984375 139.0057830810547 8610.4990234375 140.4315948486328 1563.1317138671875 173.97471618652344 3343.83349609375 181.4200897216797 1682.659912109375 182.51869201660156 1527.48974609375 201.0524444580078 2027.26220703125 201.97003173828125 8183.705078125 201.99301147460938 1961.05126953125 215.0010986328125 33591.05859375 215.98524475097656 2586.716064453125 229.9425048828125 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DATACOLLECTOR=Nina Zhao SMILES=Cc1c(C(=S)Nc2cc(C=NOC(C)(C)C)c(Cl)cc2)cco1 INCHI=InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23) INCHIAUX=PLGIIOKXCKDKEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151538 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151538 SCANS=2713 50.548770904541016 1198.014404296875 50.756324768066406 1571.488037109375 52.08188247680664 1269.873291015625 54.827972412109375 1429.31396484375 57.07024383544922 1406.9267578125 60.14731216430664 1434.3626708984375 61.91362762451172 1234.6539306640625 71.0859375 2331.0087890625 83.04905700683594 2867.5771484375 89.05982208251953 4503.98583984375 90.06282806396484 1695.9110107421875 94.25991821289062 1374.1424560546875 125.00552368164062 32730.224609375 151.0966796875 4492.431640625 152.09963989257812 1652.2169189453125 177.07826232910156 1745.1044921875 212.98854064941406 11160.9755859375 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IONS BEGIN IONS TITLE=CCMSLIB00016151656 PEPMASS=400.35349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P3_D3_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Teglicar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28) INCHIAUX=BMZYTDRMCBZVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151656 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151656 SCANS=2049 56.04967498779297 2568.70458984375 57.03388214111328 4859.5712890625 57.045040130615234 2613.911865234375 57.06761169433594 2342.977294921875 57.070316314697266 31412.171875 60.04480743408203 45136.6484375 60.08112335205078 11994.6572265625 61.040035247802734 21775.7109375 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265.75054931640625 8499.2978515625 282.1123352050781 4743928.5 300.1222839355469 13846.73828125 END IONS BEGIN IONS TITLE=CCMSLIB00016151697 PEPMASS=574.215235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_H12_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Balamapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=COc1c(N2CCC(N3CCCC3)CC2)cc2ncc(C#N)c(Nc3cc(Cl)c(Sc4nccn4C)cc3)c2c1 INCHI=InChI=1S/C30H32ClN7OS/c1-36-14-9-33-30(36)40-28-6-5-21(15-24(28)31)35-29-20(18-32)19-34-25-17-26(27(39-2)16-23(25)29)38-12-7-22(8-13-38)37-10-3-4-11-37/h5-6,9,14-17,19,22H,3-4,7-8,10-13H2,1-2H3,(H,34,35) INCHIAUX=CVAKNHIXTWLGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151697 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151697 SCANS=1101 57.21290969848633 1625.6385498046875 62.295345306396484 1819.7554931640625 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SPECTRUMID=CCMSLIB00016151849 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151849 SCANS=1543 68.18634796142578 25464.494140625 75.61666107177734 25518.4375 116.0488510131836 30190.91015625 116.47237396240234 32462.076171875 119.4408187866211 30824.14453125 136.96180725097656 30476.95703125 152.0617218017578 101603.1953125 165.0697784423828 256503.34375 167.0726776123047 37700.5703125 167.085205078125 170546.234375 177.0698699951172 109698.8515625 178.0781707763672 38051.234375 179.07276916503906 590118.0 188.3143310546875 27610.091796875 190.06455993652344 42111.1953125 191.07272338867188 82201.7734375 191.9573974609375 29107.99609375 192.0805206298828 4029238.5 193.08837890625 1438809.125 194.0962371826172 22585332.0 211.7677764892578 31041.03515625 220.07545471191406 554564.3125 232.2977752685547 27862.734375 237.1020965576172 13773546.0 238.0866241455078 82534.1875 296.16552734375 59584.69921875 END IONS BEGIN IONS TITLE=CCMSLIB00016151850 PEPMASS=319.105239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_H7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Eslicarbazepine acetate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21 INCHI=InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21) INCHIAUX=QIALRBLEEWJACW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151850 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151850 SCANS=1544 54.22736358642578 7070.34814453125 55.76955795288086 12723.6044921875 55.771751403808594 7990.43505859375 61.264957427978516 9606.908203125 61.92998504638672 8055.54736328125 69.9854507446289 7169.748046875 71.6861801147461 11113.494140625 71.68971252441406 7977.2802734375 74.81596374511719 7314.28271484375 79.32581329345703 7520.76220703125 81.50572967529297 7178.01806640625 83.0102310180664 29827.5859375 113.7281494140625 7727.6552734375 164.67994689941406 11282.9765625 165.07046508789062 9286.2890625 167.08529663085938 10772.357421875 179.07235717773438 28535.998046875 192.08055114746094 277155.625 193.08865356445312 90349.75 194.09632873535156 1767848.75 216.0575714111328 12611.3232421875 216.07838439941406 242936.65625 220.07569885253906 17035.41015625 232.14842224121094 9381.0546875 234.08937072753906 11188.5263671875 237.10220336914062 660678.0 241.9380645751953 8883.369140625 256.3141174316406 8457.126953125 259.0841979980469 2879521.75 277.094482421875 17345.376953125 319.1053466796875 1507822.375 END IONS BEGIN IONS TITLE=CCMSLIB00016151851 PEPMASS=314.149815 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_H7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Eslicarbazepine acetate [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21 INCHI=InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21) INCHIAUX=QIALRBLEEWJACW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151851 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151851 SCANS=1548 50.87028884887695 1386.9237060546875 53.49555206298828 4959.431640625 54.04555130004883 1297.3690185546875 54.96565246582031 1325.3797607421875 68.20337677001953 1369.0191650390625 92.99394226074219 1839.709716796875 120.49860382080078 1558.1207275390625 152.06163024902344 2426.844970703125 161.80799865722656 1694.0592041015625 165.0695037841797 3396.7265625 167.0852813720703 4014.475830078125 179.07284545898438 10962.029296875 192.08055114746094 105359.203125 193.08851623535156 21100.998046875 194.0962677001953 598652.375 220.07545471191406 17218.58984375 237.1021270751953 744673.8125 238.0862579345703 3203.172119140625 244.00936889648438 1747.4691162109375 248.3755340576172 1905.080810546875 296.1485900878906 3306.106201171875 296.1774597167969 1936.7547607421875 297.12310791015625 39698.734375 314.1857604980469 3126.251953125 END IONS BEGIN IONS TITLE=CCMSLIB00016151852 PEPMASS=606.234597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_H7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=GW7854 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1 INCHI=InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45) INCHIAUX=CABBMMXFOOZVMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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234.07846069335938 26280.296875 234.10252380371094 77409.953125 235.08645629882812 956718.625 236.095947265625 8374.4853515625 236.11810302734375 30263.275390625 237.10231018066406 32887.37890625 247.08511352539062 6797.935546875 250.09744262695312 222930.953125 251.07980346679688 7721.298828125 251.10525512695312 100322.3359375 252.11326599121094 18698.296875 253.09742736816406 7889.1298828125 260.0813903808594 7195.1103515625 262.09735107421875 129081.9375 263.0813903808594 129231.96875 264.1130065917969 2522815.5 276.1121826171875 4954.39697265625 278.09210205078125 34760.26953125 280.1080322265625 88143.59375 288.0755615234375 5891.8828125 290.09234619140625 29267.912109375 306.087158203125 207690.28125 308.10272216796875 258978.140625 334.0820007324219 134012.5 370.1952209472656 4370.79638671875 398.1861267089844 175910.671875 408.1700439453125 5474.80419921875 425.1961975097656 88578.3125 443.2075500488281 650942.4375 453.8703918457031 3830.5 469.1864318847656 8195.8671875 END IONS BEGIN IONS TITLE=CCMSLIB00016151853 PEPMASS=623.261098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P2_H7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=GW7854 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1 INCHI=InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45) INCHIAUX=CABBMMXFOOZVMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151853 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151853 SCANS=2192 52.674503326416016 2324.88330078125 52.951412200927734 2588.95458984375 60.89869689941406 2999.853271484375 62.23969650268555 3047.827880859375 62.8863525390625 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262.0973815917969 74651.859375 263.0532531738281 5677.6728515625 263.081298828125 116814.5078125 263.10296630859375 4122.6875 264.11297607421875 1834803.5 277.060302734375 7787.8857421875 278.09228515625 17082.78125 280.10791015625 52145.2890625 288.07586669921875 5479.43017578125 289.7561340332031 2952.319580078125 290.0909118652344 15237.5244140625 306.08673095703125 119418.1328125 308.1026611328125 268678.28125 316.13525390625 3011.216552734375 334.0820617675781 138255.703125 350.1101379394531 3690.83984375 370.18792724609375 3354.14111328125 398.185791015625 118037.671875 401.159912109375 8347.517578125 425.1969299316406 58403.6875 432.4741516113281 3139.32568359375 443.2073669433594 1035240.9375 469.18536376953125 28189.119140625 471.12835693359375 17315.375 END IONS BEGIN IONS TITLE=CCMSLIB00016151854 PEPMASS=324.149107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=36.666667938232 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=reframe_drugs_pos_P1_E7_id.mzML SEQ=*..* IONMODE=Positive ORGANISM=REFRAME-POSITIVE-LIBRARY NAME=Abrocitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CCCS(=O)(=O)NC1CC(N(C)c2c3cc[nH]c3ncn2)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016151854 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016151854 SCANS=1049 52.93627166748047 25374.7578125 56.04998779296875 32845.38671875 57.04498291015625 35548.60546875 58.06548309326172 20658.60546875 62.034698486328125 19798.48046875 62.08730697631836 14866.9345703125 67.05451965332031 44583.53515625 68.04985809326172 120197.3125 69.05757904052734 77889.671875 70.06541442871094 4453282.5 82.06558227539062 23279.087890625 84.04447937011719 54670.875 84.08094787597656 34063.546875 89.35787963867188 18596.9375 93.04479217529297 119749.9609375 105.04448699951172 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NAME=Tivirapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Nina Zhao SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3 INCHI=InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21) INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016152890 USI=mzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00016152890 SCANS=1268 53.00275421142578 18997.216796875 55.70077896118164 26597.939453125 58.0527458190918 13376.6123046875 58.065555572509766 528944.8125 60.24748992919922 14977.59375 62.557559967041016 12976.8798828125 67.05453491210938 37666.08984375 69.07015228271484 3070000.75 97.41134643554688 15218.1904296875 148.17054748535156 15160.2685546875 153.0209503173828 32678.19140625 158.2066650390625 15861.4111328125 158.82290649414062 14721.6328125 164.02589416503906 24821.3203125 169.98255920410156 58432.98046875 178.04180908203125 15952.7373046875 179.050048828125 16272.916015625 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