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IONS TITLE=CCMSLIB00000077060 PEPMASS=267.171997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=48f7f52fc6d249b5abbcc6e7b3df5969/NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Atenolol [mostly precursor ion] [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) INCHIAUX=METKIMKYRPQLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077060 USI=mzspec:GNPS:GNPS-NIH-CLINICALCOLLECTION2:accession:CCMSLIB00000077060 SCANS=965 45.70280456542969 176.0 46.6780891418457 168.0 46.95863342285156 156.0 47.02002716064453 224.0 49.644683837890625 156.0 50.46562957763672 160.0 51.12239456176758 184.0 54.0081787109375 144.0 56.387298583984375 148.0 58.02359390258789 148.0 58.959739685058594 268.0 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148.0 196.82728576660156 148.0 198.85130310058594 184.0 198.9860382080078 160.0 199.0309600830078 156.0 203.4665985107422 192.0 204.138671875 476.0 204.84300231933594 196.0 207.11155700683594 296.0 207.55487060546875 160.0 208.09817504882812 1280.0 208.6290283203125 156.0 209.1002197265625 228.0 212.13072204589844 204.0 213.02159118652344 148.0 213.1726837158203 196.0 213.495361328125 196.0 214.56509399414062 136.0 214.6427001953125 152.0 216.87625122070312 168.0 218.12374877929688 148.0 221.16192626953125 176.0 222.2346954345703 184.0 225.09219360351562 152.0 225.12452697753906 4824.0 226.1263427734375 912.0 232.1297607421875 412.0 234.54476928710938 140.0 235.03271484375 168.0 236.123291015625 244.0 236.4445343017578 148.0 243.19439697265625 156.0 246.66746520996094 196.0 247.0708770751953 208.0 249.16006469726562 1152.0 249.28135681152344 140.0 250.15220642089844 180.0 251.205078125 184.0 251.6121826171875 184.0 253.2692108154297 164.0 257.0556945800781 244.0 260.3754577636719 148.0 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276.1813049316406 164.0 280.38873291015625 104.0 280.46795654296875 212.0 1298.2216796875 160.0 1521.3946533203125 212.0 1545.1019287109375 192.0 1624.39111328125 176.0 1695.80615234375 240.0 1726.582763671875 128.0 1818.3443603515625 176.0 1833.968505859375 196.0 1890.7501220703125 140.0 1909.8551025390625 156.0 1919.9232177734375 188.0 1948.2479248046875 144.0 1983.1209716796875 172.0 1989.5875244140625 176.0 1993.7281494140625 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00000077061 PEPMASS=468.169769 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=33.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=48f7f52fc6d249b5abbcc6e7b3df5969/NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=29094-61-9 [M+Na]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077061 USI=mzspec:GNPS:GNPS-NIH-CLINICALCOLLECTION2:accession:CCMSLIB00000077061 SCANS=1329 48.891685485839844 160.0 69.53582763671875 204.0 90.95221710205078 176.0 109.63019561767578 140.0 111.67987060546875 152.0 120.04877471923828 152.0 121.04086303710938 184.0 125.90616607666016 168.0 129.8810272216797 192.0 130.4759979248047 212.0 138.54034423828125 140.0 140.06961059570312 192.0 141.66412353515625 192.0 144.93531799316406 168.0 148.49356079101562 184.0 149.0251922607422 200.0 150.07098388671875 172.0 152.66986083984375 240.0 162.57382202148438 160.0 167.01829528808594 188.0 171.78060913085938 208.0 178.95191955566406 164.0 179.44215393066406 152.0 180.14402770996094 152.0 195.9765625 140.0 208.75265502929688 204.0 211.6034698486328 180.0 224.97874450683594 156.0 235.8603515625 140.0 236.5210418701172 144.0 238.79771423339844 156.0 256.1080322265625 112.0 264.9974365234375 140.0 268.2674255371094 228.0 269.04058837890625 140.0 286.0657043457031 140.0 287.0660400390625 396.0 304.07427978515625 348.0 305.088134765625 144.0 319.3514099121094 220.0 321.09173583984375 176.0 322.1424255371094 156.0 322.9609680175781 156.0 323.7555236816406 228.0 326.7966003417969 164.0 334.8249206542969 200.0 335.07989501953125 160.0 343.083984375 8592.0 344.0843505859375 1768.0 345.0852355957031 556.0 345.7213134765625 148.0 346.1834716796875 128.0 346.38037109375 152.0 347.0857849121094 652.0 348.0828552246094 588.0 349.07855224609375 212.0 353.0651550292969 188.0 353.5665588378906 368.0 359.0470275878906 228.0 364.4571533203125 144.0 365.29736328125 160.0 365.89678955078125 132.0 366.0506286621094 216.0 366.46856689453125 144.0 366.5584411621094 376.0 366.7176208496094 144.0 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160.0 467.9549255371094 128.0 468.1079406738281 100.0 468.1684875488281 32768.0 468.2612609863281 216.0 468.814697265625 112.0 468.9466552734375 200.0 469.1701354980469 9360.0 469.2483215332031 132.0 469.3140869140625 164.0 469.53997802734375 104.0 469.9439697265625 108.0 470.169189453125 1992.0 470.30926513671875 152.0 471.17041015625 636.0 471.6258239746094 104.0 471.7149658203125 112.0 471.8817138671875 188.0 472.2579345703125 152.0 484.129150390625 436.0 485.1268005371094 208.0 486.1253967285156 276.0 490.15277099609375 140.0 491.13653564453125 176.0 492.12506103515625 168.0 502.145751953125 396.0 503.1365661621094 276.0 504.13824462890625 200.0 506.1180114746094 144.0 509.1943054199219 152.0 END IONS BEGIN IONS TITLE=CCMSLIB00000077062 PEPMASS=446.187531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=32.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=48f7f52fc6d249b5abbcc6e7b3df5969/NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=29094-61-9 [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077062 USI=mzspec:GNPS:GNPS-NIH-CLINICALCOLLECTION2:accession:CCMSLIB00000077062 SCANS=1330 45.538795471191406 204.0 46.128807067871094 152.0 46.40380859375 412.0 46.582950592041016 140.0 47.578514099121094 140.0 47.666419982910156 208.0 47.71177673339844 152.0 48.983577728271484 152.0 49.36180877685547 172.0 50.15081787109375 196.0 51.37459182739258 148.0 53.43195724487305 176.0 54.36713409423828 172.0 54.78030014038086 224.0 55.69001007080078 148.0 56.073875427246094 156.0 56.59523391723633 148.0 57.170162200927734 192.0 59.362361907958984 180.0 59.649471282958984 176.0 61.84129333496094 176.0 63.7359504699707 172.0 64.2480239868164 224.0 66.453857421875 140.0 67.53007507324219 160.0 68.22098541259766 228.0 70.38985443115234 172.0 70.53353881835938 192.0 71.91255950927734 168.0 73.75891876220703 248.0 73.9813003540039 144.0 74.16802215576172 144.0 76.00301361083984 192.0 76.44960021972656 172.0 77.98341369628906 140.0 78.3318099975586 152.0 78.5503921508789 160.0 79.59104919433594 164.0 79.74915313720703 144.0 80.17987060546875 168.0 80.65105438232422 160.0 81.8692855834961 312.0 84.03729248046875 192.0 84.57273864746094 140.0 85.26419830322266 148.0 85.67820739746094 148.0 86.45926666259766 160.0 86.59627532958984 208.0 87.26432037353516 168.0 88.0749740600586 156.0 89.0245361328125 192.0 92.40817260742188 196.0 92.57470703125 176.0 93.01014709472656 168.0 93.04705047607422 388.0 94.04933166503906 144.0 100.1122817993164 3040.0 101.1159896850586 132.0 102.04525756835938 116.0 102.1155014038086 168.0 102.49598693847656 140.0 103.0124740600586 252.0 103.05496215820312 3972.0 103.13448333740234 188.0 103.78558349609375 156.0 104.05823516845703 628.0 105.07100677490234 196.0 105.92552185058594 144.0 106.04231262207031 152.0 106.06690979003906 172.0 106.49369812011719 160.0 106.66012573242188 168.0 107.05023956298828 1232.0 108.05419158935547 292.0 108.12454223632812 188.0 110.86317443847656 204.0 111.038330078125 124.0 111.05459594726562 184.0 111.95558166503906 152.0 112.04193878173828 156.0 115.05561828613281 216.0 115.0791015625 164.0 115.11112976074219 224.0 115.73765563964844 152.0 115.8083267211914 196.0 117.96224975585938 156.0 118.0433120727539 332.0 118.28672790527344 140.0 118.66150665283203 144.0 118.77644348144531 180.0 119.04864501953125 480.0 119.07247924804688 644.0 120.05481719970703 1900.0 120.08131408691406 200.0 120.43944549560547 156.0 121.0058364868164 144.0 121.0398941040039 2680.0 121.06354522705078 1324.0 121.088134765625 224.0 122.04228973388672 144.0 122.07221984863281 188.0 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1968.9337158203125 156.0 1994.7349853515625 272.0 END IONS BEGIN IONS TITLE=CCMSLIB00000077092 PEPMASS=407.223114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=31.0 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=48f7f52fc6d249b5abbcc6e7b3df5969/NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Lincomycin aka "(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide" [M+H]+ PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14+,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-HZUSHKNOSA-N PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077092 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