"PEPMASS","RT","IONMODE","ADDUCT","CHARGE","ID","SMILES","FORMULA","FILENAME","DrugBank.ID","INCHIKEY","CPD","Status","CAS","NAME","MSLEVEL","TIC","PEPMASS_DEV","SCAN_NUMBER","PARAM_SUBMIT_USER","PARAM_SAMPLE_TYPE","PARAM_COMMENTS","PARAM_ALGORITHM","PARAM_CREATION_TIME","SCANS","DB","CLASS","NUM_PEAKS","PARAM_CONSENSUS","Superclass","Class","Subclass","MMW"
"380.2683","5.51","Positive","M+","1","DNYBIOICMDTDAP","CC(C)c1cnn2c(cc(NCCCCCCN)nc12)NCc1ccccc1","C22H32N6","2600129002_190419_MAS011_A1.mzXML","Unknown","DNYBIOICMDTDAP-UHFFFAOYSA-N","BS-181","experimental","N/A","BS-181","2","71384813.4375",0.00101425948357327,517,"","","","RMassBank",2021-06-26 21:49:30,3,"Inhouse","Drug",52,"consensus","Organoheterocyclic compounds","Pyrazolopyrimidines","Pyrazolo[1,5-a]pyrimidines",380.2688210584
"387.1274","N/A","Positive","[M+H]+","1","RITAVMQDGBJQJZ","C1(=CC=CC=C1C(=O)NC)SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4","C22H18N4OS",NA,NA,"RITAVMQDGBJQJZ-FMIVXFBMSA-N",NA,NA,NA,"Axitinib%%CCMSLIB00000077994","2","1105964",NA,NA,NA,NA,NA,NA,NA,45643,"GNPS","Drug",187,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",386.1201079107
"367.0956","5.12","Positive","M+H","1","ZNOLRTPMNMPLHY","Cc1c(cccn1)C(=Nc1c2c(cc(c1OC)Cl)c1ccncc1[nH]2)O","C19H15ClN4O2","2600129002_190419_MAS011_A12.mzXML","Unknown","ZNOLRTPMNMPLHY-UHFFFAOYSA-N","ML 120B dihydrochloride","Unknown","N/A","ML 120B dihydrochloride","2","134360244.037109",0.00107762314284216,446,"","","","RMassBank",2021-06-26 21:50:59,6,"Inhouse","Drug",36,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Pyridoindoles",366.0883294565
"303.2179","4.62","Positive","M+H","1","KBUZBQVCBVDWKX","CCOCCn1c2ccccc2nc1N1CCCN(C)CC1","C17H26N4O","2600129002_190419_MAS011_A2.mzXML","DB01084","KBUZBQVCBVDWKX-UHFFFAOYSA-N","emedastine","approved","N/A","emedastine","2","745034110.742188",0.00140687837504099,447,"","","","RMassBank",2021-06-26 21:51:33,7,"Inhouse","Drug",33,"consensus","Organoheterocyclic compounds","Benzimidazoles","",302.2106374775
"507.1405","6.82","Positive","M+K","1","ZTFBIUXIQYRUNT","C(CCn1ccnn1)Cc1ccc(cc1)OCc1coc(/C=C/c2ccc(cc2)C(F)(F)F)n1","C25H23F3N4O2","2600129002_190419_MAS011_A3.mzXML","DB12682","ZTFBIUXIQYRUNT-MDWZMJQESA-N","mubritinib","investigational","N/A","mubritinib","2","163550.349121094",0.000261842083820785,616,"","","","RMassBank",2021-06-26 21:57:49,11,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylbutylamines",468.1772866033
"298.126","N/A","Positive","[M+H]+","1","ZEUITGRIYCTCEM","CNCC[C@H](Oc1cccc2ccccc12)c3cccs3","C18H19NOS",NA,NA,"ZEUITGRIYCTCEM-KRWDZBQOSA-N",NA,NA,NA,"Duloxetine%%CCMSLIB00000079168","2","18600",NA,NA,NA,NA,NA,NA,NA,46136,"GNPS","Impurity",50,"consensus","Benzenoids","Naphthalenes","",297.1187109272
"502.2564","5.58","Positive","M+Na","1","GBOGMAARMMDZGR","C[C@@H]1CCC[C@H](C=CC(=O)O[C@]23[C@@H](C=CC1)[C@@H](C(=C)[C@@H](C)[C@H]2[C@H](Cc1ccccc1)N=C3O)O)O","C29H37NO5","2600129002_190419_MAS011_A5.mzXML","Unknown","GBOGMAARMMDZGR-WIPIJLBNSA-N","Cytochalasin B","Unknown","N/A","Cytochalasin B","2","5520099.47314453",-0.000635749414102266,482,"","","","RMassBank",2021-06-26 22:03:32,15,"Inhouse","Drug",28,"consensus","","","",479.2671493034
"357.1631","N/A","Positive","[M+H]+","1","MFZWMTSUNYWVBU","CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12","C20H24N2O2S",NA,NA,"MFZWMTSUNYWVBU-UHFFFAOYSA-N",NA,NA,NA,"MLS001076079-01!1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE%%CCMSLIB00000085249","2","852240",NA,NA,NA,NA,NA,NA,NA,46409,"GNPS","Drug",168,"consensus","Organoheterocyclic compounds","Thiochromenes","",356.155824715
"390.1911","5.46","Positive","M+NH4","1","NQWVSMVXKMHKTF","COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc1OC","C21H24O6","2600129002_190419_MAS011_A9.mzXML","Unknown","NQWVSMVXKMHKTF-JKSUJKDBSA-N","arctigenin","experimental","N/A","arctigenin","2","6875633.28857422",-0.001196616906983,475,"","","","RMassBank",2021-06-26 22:05:01,20,"Inhouse","Drug",50,"consensus","Lignans, neolignans and related compounds","Furanoid lignans","Tetrahydrofuran lignans",372.157264503
"286.0701","N/A","Positive","[M+H]+","1","PTOAARAWEBMLNO","Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3","C10H12ClN5O3",NA,NA,"PTOAARAWEBMLNO-KVQBGUIXSA-N",NA,NA,NA,"MLS001077345-01!%%CCMSLIB00000084991","2","36416",NA,NA,NA,NA,NA,NA,NA,46324,"GNPS","Impurity",146,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","Purine 2'-deoxyribonucleosides",285.0628429875
"438.1537","5.09","Positive","M+Na","1","VUVUVNZRUGEAHB","Cc1c(c(C)on1)c1cc2c(cc1OC)c1c(cn2)nc(n1[C@H](C)c1ccccn1)O","C23H21N5O3","2600129002_190419_MAS011_B10.mzXML","Unknown","VUVUVNZRUGEAHB-CYBMUJFWSA-N","I-BET151","experimental","N/A","I-BET151","2","986979.819580078",-0.000762995513304643,437,"","","","RMassBank",2021-06-26 22:06:08,24,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Imidazoquinolines",415.1644155664
"256.1696","N/A","Positive","[M+H]+","1","VHGCDTVCOLNTBX","CNCC[C@@H](Oc1ccccc1C)c2ccccc2","C17H21NO",NA,NA,"VHGCDTVCOLNTBX-QGZVFWFLSA-N",NA,NA,NA,"Atomoxetine%%CCMSLIB00000078996","2","41664",NA,NA,NA,NA,NA,NA,NA,46031,"GNPS","Impurity",61,"consensus","Benzenoids","Phenol ethers","",255.1622903014
"265.1421","4.97","Positive","M+","1","PTJGLFIIZFVFJV","C(CCCC(=NO)O)CCC(=Nc1cccnc1)O","C13H19N3O3","2600129002_190419_MAS011_B2.mzXML","DB12847","PTJGLFIIZFVFJV-UHFFFAOYSA-N","pyroxamide","investigational","N/A","pyroxamide","2","3792981.16137695",0.00149463524283924,448,"","","","RMassBank",2021-06-26 22:07:24,28,"Inhouse","Drug",26,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","",265.1426174918
"559.2603","N/A","Positive","[M+H]+","1","XUKUURHRXDUEBC","CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1","C33H35FN2O5",NA,NA,"XUKUURHRXDUEBC-KAYWLYCHSA-N",NA,NA,NA,"MassbankEU:SM859301%%CCMSLIB00000841911","2","113022721.210937",NA,NA,NA,NA,NA,NA,NA,42931,"GNPS","Impurity",141,"consensus","Organoheterocyclic compounds","Pyrroles","Substituted pyrroles",558.2529764444
"349.073","4.75","Positive","M+Na","1","GDVRVPIXWXOKQO","c1cc(cc(c1)O)CN=C(Nc1nc(cs1)c1ccncc1)O","C16H14N4O2S","2600129002_190419_MAS011_B5.mzXML","Unknown","GDVRVPIXWXOKQO-UHFFFAOYSA-N","RKI-1447","experimental","N/A","RKI-1447","2","244379.388671875",-4.67217111858832e-05,411,"","","","RMassBank",2021-06-26 22:18:10,34,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Azoles","Thiazoles",326.0837224044
"388.1586","N/A","Positive","[M+H]+","1","SAADBVWGJQAEFS","CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl","C21H23ClFN3O",NA,NA,"SAADBVWGJQAEFS-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU163110%%CCMSLIB00005777170","2","6591668",NA,NA,NA,NA,NA,NA,NA,42637,"GNPS","Drug",40,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",387.151344286
"377.206","5.62","Positive","M+Na","1","BTIHMVBBUGXLCJ","CC[C@H](CO)N=c1[nH]c(c2c(n1)n(cn2)C(C)C)NCc1ccccc1","C19H26N6O","2600129002_190419_MAS011_B8.mzXML","DB06195","BTIHMVBBUGXLCJ-OAHLLOKOSA-N","roscovitine","investigational","N/A","roscovitine","2","10816533.6147461",-0.000890254372911619,490,"","","","RMassBank",2021-06-26 22:20:09,38,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",354.2167854879
"465.0726","4.94","Positive","M+K","1","WOSKHXYHFSIKNG","COc1cc2c(cc1C(=N)O)c(ccn2)Oc1ccc(c(c1)Cl)NC(=NC1CC1)O","C21H19ClN4O4","2600129002_190419_MAS011_B9.mzXML","DB09078","WOSKHXYHFSIKNG-UHFFFAOYSA-N","lenvatinib","approved; investigational","N/A","lenvatinib","2","1554519.234375",8.38379138289488e-05,452,"","","","RMassBank",2021-06-26 22:21:44,42,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxamides",426.1094588291
"502.1773","N/A","Positive","[M+H]+","1","ONIQOQHATWINJY","C12=C(C(=CC=N1)OC3=CC=C(C=C3)NC(C4(C(NC5=CC=C(C=C5)F)=O)CC4)=O)C=C(C(=C2)OC)OC","C28H24FN3O5",NA,NA,"ONIQOQHATWINJY-UHFFFAOYSA-N",NA,NA,NA,"XL-184%%CCMSLIB00000078017","2","2379852",NA,NA,NA,NA,NA,NA,NA,45651,"GNPS","Drug",170,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",501.1699750965
"463.1671","6.18","Positive","M+Na","1","GZKLJWGUPQBVJQ","c1cc2c(cc1Cl)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CCN=C1O","C24H26ClFN4O","2600129002_190419_MAS011_C11.mzXML","DB06144","GZKLJWGUPQBVJQ-UHFFFAOYSA-N","sertindole","approved; investigational; withdrawn","N/A","sertindole","2","1353893.20727539",-0.000724164741392662,584,"","","","RMassBank",2021-06-26 22:23:21,45,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Pyrroles","Substituted pyrroles",440.1778933875
"278.1903","N/A","Positive","[M+H]+","1","QSLMDECMDJKHMQ","CNCCCC1(CCC2c3ccccc31)c4ccccc24","C20H23N",NA,NA,"QSLMDECMDJKHMQ-UHFFFAOYSA-N",NA,NA,NA,"Maprotiline%%CCMSLIB00000079196","2","557812",NA,NA,NA,NA,NA,NA,NA,46155,"GNPS","Drug",167,"consensus","Benzenoids","Anthracenes","",277.1830257435
"414.1547","N/A","Positive","[M+H]+","1","AKNNEGZIBPJZJG","COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34","C22H23NO7",NA,NA,"AKNNEGZIBPJZJG-MSOLQXFVSA-N",NA,NA,NA,"MLS001060855-01!%%CCMSLIB00000080320","2","1558312",NA,NA,NA,NA,NA,NA,NA,46235,"GNPS","Drug",197,"consensus","Alkaloids and derivatives","Phthalide isoquinolines","",413.1474280982
"371.0906","4.93","Positive","M+Na","1","PDOQBOJDRPLBQU","Cc1cc(=Nc2c(cnc(N[C@@H](C)c3ncc(cn3)F)n2)Cl)[nH][nH]1","C14H14ClFN8","2600129002_190419_MAS011_C4.mzXML","DB12588","PDOQBOJDRPLBQU-QMMMGPOBSA-N","AZD1480","investigational","N/A","AZD1480","2","7699225.04541016",-0.00095100555271093,426,"","","","RMassBank",2021-06-26 22:26:30,51,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",348.101374401
"544.3007","5.24","Positive","M+Na","1","XQVVPGYIWAGRNI","CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(cc3OC)C(=NC3CCN(C)CC3)O)nc2N1C1CCCC1","C28H39N7O3","2600129002_190419_MAS011_C5.mzXML","Unknown","XQVVPGYIWAGRNI-JOCHJYFZSA-N","BI-2536","experimental","N/A","BI-2536","2","1106831.13745117",-0.000636613772361332,467,"","","","RMassBank",2021-06-26 22:27:20,54,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","",521.3114141546
"494.2663","N/A","Positive","[M+H]+","1","KTUFNOKKBVMGRW","CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1","C29H31N7O",NA,NA,"KTUFNOKKBVMGRW-UHFFFAOYSA-N",NA,NA,NA,"IMATINIB%%CCMSLIB00000079218","2","170592",NA,NA,NA,NA,NA,NA,NA,46167,"GNPS","Drug",165,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",493.2589846536
"250.1339","4.82","Positive","M+H","1","WHWZLSFABNNENI","c1ccc2c(c1)Cc1ccccc1N1C2CNC1=N","C16H15N3","2600129002_190419_MAS011_D10.mzXML","DB00751","WHWZLSFABNNENI-UHFFFAOYSA-N","epinastine","approved; investigational","N/A","epinastine","2","441614434.1875",0.00173903159950744,412,"","","","RMassBank",2021-06-26 22:28:29,57,"Inhouse","Drug",19,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",249.1265734971
"300.1473","N/A","Positive","[M+H]+","1","TTWJBBZEZQICBI","CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Cl","C14H22ClN3O2",NA,NA,"TTWJBBZEZQICBI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU228904%%CCMSLIB00005774802","2","4245252",NA,NA,NA,NA,NA,NA,NA,41840,"GNPS","Drug",24,"consensus","Benzenoids","Phenol ethers","Aminophenyl ethers",299.140030676
"357.1267","N/A","Positive","[M+H]+","1","HYAFETHFCAUJAY","CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1","C19H20N2O3S",NA,NA,"HYAFETHFCAUJAY-UHFFFAOYSA-N",NA,NA,NA,"pioglitazone%%CCMSLIB00000078934","2","1262088",NA,NA,NA,NA,NA,NA,NA,45983,"GNPS","Drug",131,"consensus","Benzenoids","Phenol ethers","",356.1194392087
"302.037","4.99","Positive","M+Na","1","SAYGKHKXGCPTLX","c1cc(ccc1c1cc(C(=N)O)c(NC(=N)O)s1)F","C12H10FN3O2S","2600129002_190419_MAS011_D3.mzXML","Unknown","SAYGKHKXGCPTLX-UHFFFAOYSA-N","TPCA-1","experimental","N/A","TPCA-1","2","5602439.77319336",3.07601911714286e-05,426,"","","","RMassBank",2021-06-26 22:30:16,62,"Inhouse","Drug",16,"consensus","Organoheterocyclic compounds","Thiophenes","Thiophene carboxylic acids and derivatives",279.0477514708
"475.1139","N/A","Positive","[M+H]+","1","UHTHHESEBZOYNR","CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC","C22H24BrFN4O2",NA,NA,"UHTHHESEBZOYNR-UHFFFAOYSA-N",NA,NA,NA,"Vandetanib%%CCMSLIB00000005519","2","127239.7593",NA,NA,NA,NA,NA,NA,NA,28367,"GNPS","Drug",6,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",474.1066428354
"484.0868","5.74","Positive","M+Na","1","LCVIRAZGMYMNNT","c1cc(C[C@@]2(CC[C@@H](CC2)Oc2cccc(c2F)Cl)C(=O)O)nc(c1)Nc1nccs1","C22H21ClFN3O3S","2600129002_190419_MAS011_D5.mzXML","DB12556","LCVIRAZGMYMNNT-VVONHTQRSA-N","MK-5108","investigational","N/A","MK-5108","2","4048322.66186523",-4.93904182754547e-05,510,"","","","RMassBank",2021-06-26 22:34:55,65,"Inhouse","Drug",84,"consensus","Benzenoids","Phenol ethers","",461.097594156
"387.034","6.72","Positive","M+H","1","IKMPWMZBZSAONZ","c1ccc(c(c1)C1=NCC(=S)N(CC(F)(F)F)c2ccc(cc12)Cl)F","C17H11ClF4N2S","2600129002_190419_MAS011_D6.mzXML","DB01589","IKMPWMZBZSAONZ-UHFFFAOYSA-N","Quazepam","approved; illicit","N/A","Quazepam","2","219463501.324219",0.00206852796548516,600,"","","","RMassBank",2021-06-26 22:36:08,66,"Inhouse","Drug",68,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",386.0267355635
"219.1128","N/A","Positive","[M+H]+","1","DQMZLTXERSFNPB","CCC1(C(=O)NCNC1=O)c2ccccc2","C12H14N2O2",NA,NA,"DQMZLTXERSFNPB-UHFFFAOYSA-N",NA,NA,NA,"MLS001055411-01!125-33-7%%CCMSLIB00000086156","2","29416",NA,NA,NA,NA,NA,NA,NA,46665,"GNPS","Drug",109,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",218.105503704
"451.1201","5.77","Positive","M+K","1","SCGCBAAYLFTIJU","C[C@@H]1COCCN1c1cc(C2(CC2)S(=O)(=O)C)nc(c2cccc3c2cc[nH]3)n1","C21H24N4O3S","2600129002_190419_MAS011_D8.mzXML","Unknown","SCGCBAAYLFTIJU-CQSZACIVSA-N","AZ20","experimental","N/A","AZ20","2","1151172.14208984",0.00084365716148775,508,"","","","RMassBank",2021-06-26 22:37:38,70,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",412.1568873475
"306.0811","N/A","Positive","[M+H]+","1","VGKDLMBJGBXTGI","CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13","C17H17Cl2N",NA,NA,"VGKDLMBJGBXTGI-SJCJKPOMSA-N",NA,NA,NA,"MLS001195647-01!TBA-2010_Sertraline_1%%CCMSLIB00000084936","2","1299416",NA,NA,NA,NA,NA,NA,NA,46302,"GNPS","Impurity",165,"consensus","Benzenoids","Tetralins","Tametralines",305.0737809709
"538.1184","5.61","Positive","M+K","1","JCKGSPAAPQRPBW","C1CCN(C1)C(=O)[C@@H](Cc1cccc(c1)C(F)(F)F)NS(=O)(=O)c1cc2CCNCc2c(c1)F","C23H25F4N3O3S","2600129002_190419_MAS011_E11.mzXML","Unknown","JCKGSPAAPQRPBW-OAQYLSRUSA-N","(R)-PFI 2 hydrochloride","Unknown","N/A","(R)-PFI 2 hydrochloride","2","1387716.64160156",0.000865405649554812,498,"","","","RMassBank",2021-06-26 22:55:27,79,"Inhouse","Drug",37,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",499.1552511744
"432.0925","5.66","Positive","M+K","1","HBPXWEPKNBHKAX","Cc1c(c2csc(C(C)(C)C)n2)sc(n1)N=C(N1CCC[C@H]1C(=N)O)O","C17H23N5O2S2","2600129002_190419_MAS011_E12.mzXML","Unknown","HBPXWEPKNBHKAX-NSHDSACASA-N","A66","experimental","N/A","A66","2","1558306.72167969",0.00159130456608679,502,"","","","RMassBank",2021-06-26 22:56:31,82,"Inhouse","Drug",19,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",393.1292923885
"500.0862","5.65","Positive","M+Na","1","JSKUWFIZUALZLX","COc1cc2c(cc1OC)n(cn2)c1cc(c(C(=O)N)s1)OCc1ccccc1C(F)(F)F","C22H18F3N3O4S","2600129002_190419_MAS011_E2.mzXML","Unknown","JSKUWFIZUALZLX-UHFFFAOYSA-N","GW-843682X","experimental","N/A","GW-843682X","2","5327648.9909668",8.85662124852614e-05,502,"","","","RMassBank",2021-06-26 22:59:25,85,"Inhouse","Drug",41,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",477.0969873718
"427.2028","N/A","Positive","[M+H]+","1","XMXHEBAFVSFQEX","C1(=C(C=CC(=C1)C(C)=O)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC","C24H27FN2O4",NA,NA,"XMXHEBAFVSFQEX-UHFFFAOYSA-N",NA,NA,NA,"Iloperidone%%CCMSLIB00000078160","2","2332276",NA,NA,NA,NA,NA,NA,NA,45722,"GNPS","Drug",180,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",426.1954615655
"292.1114","3.93","Positive","M+H","1","NGOGFTYYXHNFQH","c1cc2cnccc2c(c1)S(=O)(=O)N1CCCNCC1","C14H17N3O2S","2600129002_190419_MAS011_E4.mzXML","DB08162","NGOGFTYYXHNFQH-UHFFFAOYSA-N","fasudil","investigational","N/A","fasudil","2","96967199.0380859",0.00253530220263885,338,"","","","RMassBank",2021-06-26 23:02:01,88,"Inhouse","Drug",44,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","",291.1041234955
"509.2345","N/A","Positive","[M+H]+","1","WYQPLTPSGFELIB","CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)COC(=O)C","C27H34F2O7",NA,NA,"WYQPLTPSGFELIB-JTQPXKBDSA-N",NA,NA,NA,"""MLS001148580-01!6ALPHA,9ALPHA-DIFLUOROPREDNISOLONE%%CCMSLIB00000084958","2","699324",NA,NA,NA,NA,NA,NA,NA,46308,"GNPS","Drug",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",508.2272358461
"483.0842","N/A","Positive","[M+H]+","1","FNHKPVJBJVTLMP","C1=NC(=CC(=C1)OC2=CC(=C(C=C2)NC(NC3=CC=C(C(=C3)C(F)(F)F)Cl)=O)F)C(=O)NC","C21H15ClF4N4O3",NA,NA,"FNHKPVJBJVTLMP-UHFFFAOYSA-N",NA,NA,NA,"Regorafenib%%CCMSLIB00000078030","2","684364",NA,NA,NA,NA,NA,NA,NA,45657,"GNPS","Drug",173,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",482.0768568786
"471.1671","5.24","Positive","M+Na","1","GCYIGMXOIWJGBU","COc1cc(ccc1Nc1ncc(c(c2c[nH]c3ccccc23)n1)Cl)N1CCC(CC1)N","C24H25ClN6O","2600129002_190419_MAS011_E8.mzXML","Unknown","GCYIGMXOIWJGBU-UHFFFAOYSA-N","AZD3463","experimental","N/A","AZD3463","2","1914177.67822266",-0.000776177439254838,452,"","","","RMassBank",2021-06-26 23:11:32,95,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",448.1778131658
"353.1294","6.47","Positive","M+H","1","XSCGXQMFQXDFCW","CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F","C18H19F3N2S","2600129002_190419_MAS011_E9.mzXML","DB00508","XSCGXQMFQXDFCW-UHFFFAOYSA-N","triflupromazine","approved; vet_approved","N/A","triflupromazine","2","967406838.515625",0.00229318421485961,577,"","","","RMassBank",2021-06-26 23:11:56,96,"Inhouse","Drug",15,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",352.1220799103
"409.2207","4.14","Positive","M+H","1","HCAQGQIHBFVVIX","C/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)Nc1ccc(cc1)/C(=N/NC(=N)N)/C","C19H24N10O","2600129002_190419_MAS011_F1.mzXML","Unknown","HCAQGQIHBFVVIX-LYXAAFRTSA-N","NSC 109555 ditosylate","Unknown","N/A","NSC 109555 ditosylate","2","6501306.4777832",0.000966692688561325,355,"","","","RMassBank",2021-06-26 23:12:40,97,"Inhouse","Drug",58,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",408.2134314445
"505.1725","6.21","Positive","M+Na","1","OZWCXTYQZRVEFW","C1COCCN1CCON=CC2=C(N=CN=C2NC3=CC(=C(C=C3)OCC4=CC=CC=C4)Cl)N","C24H27ClN6O3","2600129002_190419_MAS011_F10.mzXML","Unknown","OZWCXTYQZRVEFW-UHFFFAOYSA-N","Pubchem_71433874","Unknown","N/A","Pubchem_71433874","2","3942669.72851562",-0.000732639316062599,561,"","","","RMassBank",2021-06-26 23:16:59,99,"Inhouse","Drug",141,"consensus","Benzenoids","Phenol ethers","",482.1832924742
"583.2098","6.1","Positive","M+Na","1","CVWXJKQAOSCOAB","CC(C)(C)c1cc(=NC(=O)Nc2ccc(cc2)c2cn3c4ccc(cc4sc3n2)OCCN2CCOCC2)[nH]o1","C29H32N6O4S","2600129002_190419_MAS011_F11.mzXML","DB12874","CVWXJKQAOSCOAB-UHFFFAOYSA-N","quizartinib","investigational","N/A","quizartinib","2","3798700.17504883",-5.60849544973025e-05,557,"","","","RMassBank",2021-06-26 23:21:08,102,"Inhouse","Drug",94,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",560.2205502368
"206.1539","5.52","Positive","M+H","1","XXEPPPIWZFICOJ","CCN(CC)C(C)C(=O)c1ccccc1","C13H19NO","2600129002_190419_MAS011_F12.mzXML","DB00937","XXEPPPIWZFICOJ-UHFFFAOYSA-N","amfepramone","approved; illicit","N/A","amfepramone","2","223018173.108398",0.00214834954256617,482,"","","","RMassBank",2021-06-26 23:21:34,103,"Inhouse","Drug",41,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",205.1466402372
"382.1681","N/A","Positive","[M+H]+","1","MBUVEWMHONZEQD","CN1CCCC(CC1)n2nc(Cc3ccc(Cl)cc3)c4ccccc4c2=O","C22H24ClN3O",NA,NA,"MBUVEWMHONZEQD-UHFFFAOYSA-N",NA,NA,NA,"azelastine%%CCMSLIB00000078987","2","985684",NA,NA,NA,NA,NA,NA,NA,46024,"GNPS","Drug",98,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",381.1607661181
"481.2374","5.89","Positive","M+Na","1","GXDALQBWZGODGZ","COc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2ccccc2n1Cc1ccc(cc1)F","C28H31FN4O","2600129002_190419_MAS011_F4.mzXML","DB00637","GXDALQBWZGODGZ-UHFFFAOYSA-N","astemizole","approved; withdrawn","N/A","astemizole","2","8871431.98950195",-0.000635672279453661,521,"","","","RMassBank",2021-06-26 23:23:16,107,"Inhouse","Drug",12,"consensus","Organoheterocyclic compounds","Benzimidazoles","",458.248165838
"150.1277","N/A","Positive","[M+H]+","1","DHHVAGZRUROJKS","CC(C)(CC1=CC=CC=C1)N","C10H15N",NA,NA,"DHHVAGZRUROJKS-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755033","2","538004.09082",NA,NA,NA,NA,NA,NA,NA,37638,"GNPS","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",149.1204254867
"342.2064","N/A","Positive","[M+H]+","1","JWHAUXFOSRPERK","CCCNCC(COc1ccccc1C(=O)CCc2ccccc2)O","C21H27NO3",NA,NA,"JWHAUXFOSRPERK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU228503%%CCMSLIB00005776689","2","784052",NA,NA,NA,NA,NA,NA,NA,42470,"GNPS","Drug",34,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","",341.1990697382
"474.19","5.68","Positive","M+Na","1","ZGBGPEDJXCYQPH","Cc1ccc(cc1Nc1ccc2c(c1)c(=O)n(C)cn2)N=C(c1cccc(c1)C(C)(C)C#N)O","C27H25N5O2","2600129002_190419_MAS011_F8.mzXML","Unknown","ZGBGPEDJXCYQPH-UHFFFAOYSA-N","AZ-628","experimental","N/A","AZ-628","2","16151099.1501465",-0.000701425951332361,501,"","","","RMassBank",2021-06-26 23:24:55,112,"Inhouse","Drug",5,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",451.2008010727
"248.1757","3.59","Positive","M+H","1","IYOZTVGMEWJPKR","CC([C@H]1CC[C@@H](CC1)C(=O)N=c1cc[nH]cc1)N","C14H21N3O","2600129002_190419_MAS011_G1.mzXML","DB08756","IYOZTVGMEWJPKR-YWRZDDHQSA-N","Y-27632 dihydrochloride","experimental","N/A","Y-27632 dihydrochloride","2","75657136.0244141",0.00174187346405626,310,"","","","RMassBank",2021-06-26 23:25:13,113,"Inhouse","Drug",16,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",247.1684383118
"432.132","5.63","Positive","M+K","1","AAKJLRGGTJKAMG","C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCOC)OCCOC","C22H23N3O4","2600129002_190419_MAS011_G10.mzXML","DB00530","AAKJLRGGTJKAMG-UHFFFAOYSA-N","erlotinib","approved; investigational","N/A","erlotinib","2","286977.390136719",0.000170759659844582,491,"","","","RMassBank",2021-06-26 23:25:57,116,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",393.1688322423
"657.2592","5.31","Positive","M+2H","2","DNVFTXQYIYFQBW","C=CC(=Nc1cccc(c1)CN1c2c(c[nH]c(=NCCCCN(CC)CC)n2)CN(c2c(c(cc(c2Cl)OC)OC)Cl)C1=O)O","C32H39Cl2N7O4","2600129002_190419_MAS011_G11.mzXML","Unknown","DNVFTXQYIYFQBW-UHFFFAOYSA-N","FIIN 1 hydrochloride","Unknown","N/A","FIIN 1 hydrochloride","2","337684215.929688",1000001.67171759,499,"","","","RMassBank",2021-06-26 23:29:51,118,"Inhouse","Drug",118,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",655.2440341967
"474.2374","5.68","Positive","M+","1","QAPAJIZPZGWAND","CCOc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C)N1CCC(CC1)O","C26H30N6O3","2600129002_190419_MAS011_G12.mzXML","Unknown","QAPAJIZPZGWAND-UHFFFAOYSA-N","XMD8-92","experimental","N/A","XMD8-92","2","102908091.859375",0.000800423485643651,509,"","","","RMassBank",2021-06-26 23:32:33,122,"Inhouse","Drug",59,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",474.2379148605
"266.1387","N/A","Positive","[M+H]+","1","YKJYKKNCCRKFSL","COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1","C14H19NO4",NA,NA,"YKJYKKNCCRKFSL-RDBSUJKOSA-N",NA,NA,NA,"MLS001066392-01!Anisomycin%%CCMSLIB00000085827","2","596244",NA,NA,NA,NA,NA,NA,NA,46583,"GNPS","Drug",154,"consensus","Benzenoids","Phenol ethers","Anisoles",265.1313841035
"307.189","4.68","Positive","M+","1","MXWDSZWTBOCWBK","CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=NO)O","C16H25N3O3","2600129002_190419_MAS011_G3.mzXML","DB02565","MXWDSZWTBOCWBK-UHFFFAOYSA-N","M-344","experimental","N/A","M-344","2","16466787.092041",0.00128810171760858,438,"","","","RMassBank",2021-06-26 23:35:22,130,"Inhouse","Drug",55,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",307.1895676844
"403.1531","7.41","Positive","M+K","1","CPRAGQJXBLMUEL","Cc1cc(C(C)Nc2ccccc2)c2nc(cc(=O)n2c1)N1CCOCC1","C21H24N4O2","2600129002_190419_MAS011_G4.mzXML","Unknown","CPRAGQJXBLMUEL-UHFFFAOYSA-N","TGX-221","experimental","N/A","TGX-221","2","7581360.44238281",0.000180305550521873,705,"","","","RMassBank",2021-06-26 23:36:38,133,"Inhouse","Drug",27,"consensus","Organoheterocyclic compounds","Pyridopyrimidines","",364.1899020354
"436.0305","5.82","Positive","M+Na","1","YZDJQTHVDDOVHR","CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)Cl)F","C17H14ClF2N3O3S","2600129002_190419_MAS011_G5.mzXML","DB06999","YZDJQTHVDDOVHR-UHFFFAOYSA-N","PLX-4720","experimental","N/A","PLX-4720","2","732862.795654297",-7.36018692261958e-06,510,"","","","RMassBank",2021-06-26 23:40:34,135,"Inhouse","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",413.0412221313
"295.0745","5.33","Positive","M+H","1","CDCHDCWJMGXXRH","c1ccc(cc1)C1=NCc2nncn2c2ccc(cc12)Cl","C16H11ClN4","2600129002_190419_MAS011_G6.mzXML","DB01215","CDCHDCWJMGXXRH-UHFFFAOYSA-N","Estazolam","approved; illicit","N/A","Estazolam","2","327612994.035156",0.00135623628152429,466,"","","","RMassBank",2021-06-26 23:41:06,136,"Inhouse","Drug",37,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",294.0672000839
"462.1338","5.53","Positive","M+K","1","KXBDTLQSDKGAEB","C=CC(=Nc1cccc(c1)N=c1c(cnc(Nc2ccc(cc2)OCCOC)[nH]1)F)O","C22H22FN5O3","2600129002_190419_MAS011_G7.mzXML","DB11764","KXBDTLQSDKGAEB-UHFFFAOYSA-N","AVL-292","investigational","N/A","AVL-292","2","1204066.98901367",0.000185207666300034,491,"","","","RMassBank",2021-06-26 23:43:17,141,"Inhouse","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",423.1706437985
"319.1628","N/A","Positive","[M+H]+","1","CJOFXWAVKWHTFT","COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F","C15H21F3N2O2",NA,NA,"CJOFXWAVKWHTFT-UHFFFAOYSA-N",NA,NA,NA,"Fluvoxamine%%CCMSLIB00000079154","2","16260",NA,NA,NA,NA,NA,NA,NA,46127,"GNPS","Drug",40,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",318.1554885287
"571.179","5.06","Positive","M+K","1","QHLVBNKYJGBCQJ","CN1CCN(CC1)c1ccc(c(c1)Nc1ncc2CCc3c(C(=N)O)nn(CCO)c3c2n1)OC(F)(F)F","C24H27F3N8O3","2600129002_190419_MAS011_G9.mzXML","DB15110","QHLVBNKYJGBCQJ-UHFFFAOYSA-N","NMS-1286937","investigational","N/A","NMS-1286937","2","1114043.91870117",0.000191692377512204,448,"","","","RMassBank",2021-06-26 23:48:44,147,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",532.2157973746
"308.1757","N/A","Positive","[M+H]+","1","ZAFYATHCZYHLPB","CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3","C19H21N3O",NA,NA,"ZAFYATHCZYHLPB-UHFFFAOYSA-N",NA,NA,NA,"ZOLPIDEM%%CCMSLIB00000078928","2","1679760",NA,NA,NA,NA,NA,NA,NA,45978,"GNPS","Drug",84,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",307.1684383118
"428.1644","5.65","Positive","M+Na","1","KOHIRBRYDXPAMZ","C1CC(C(CNCC(C2CCc3cc(ccc3O2)F)O)O)Oc2ccc(cc12)F","C22H25F2NO4","2600129002_190419_MAS011_H10.mzXML","DB04861","KOHIRBRYDXPAMZ-UHFFFAOYSA-N","nebivolol","approved; investigational","N/A","nebivolol","2","9199645.85375977",-0.000644633692241601,492,"","","","RMassBank",2021-06-26 23:50:29,151,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",405.1751406961
"450.1258","N/A","Positive","[M+H]+","1","KTEIFNKAUNYNJU","C1(=CC(=C(N=C1)N)O[C@@H](C2=C(C=CC(=C2Cl)F)Cl)C)C3=CN(N=C3)C4CCNCC4","C21H22Cl2FN5O",NA,NA,"KTEIFNKAUNYNJU-GFCCVEGCSA-N",NA,NA,NA,"Crizotinib%%CCMSLIB00000078015","2","29192",NA,NA,NA,NA,NA,NA,NA,45649,"GNPS","Drug",99,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyrazolylpyridines",449.1185199743
"460.2494","N/A","Positive","[M+H]+","1","SEERZIQQUAZTOL","CC(C)C1=C(/C=C/[C@H](C[C@H](CC(=O)O)O)O)C(=C(COC)C(=N1)C(C)C)C2=CC=C(C=C2)F","C26H34FNO5",NA,NA,"SEERZIQQUAZTOL-ANMDKAQQSA-N",NA,NA,NA,"Cerivastatin","2","252.222433",NA,NA,NA,NA,NA,NA,NA,6234,"MASSBANK_MONA","Drug",78,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",459.2420774071
"558.0642","6.06","Positive","M+K","1","BFSMGDJOXZAERB","CC(C)(C)c1nc(c2cccc(c2F)NS(=O)(=O)c2c(cccc2F)F)c(c2cc[nH]c(=N)n2)s1","C23H20F3N5O2S2","2600129002_190419_MAS011_H3.mzXML","DB08912","BFSMGDJOXZAERB-UHFFFAOYSA-N","dabrafenib","approved; investigational","N/A","dabrafenib","2","143518.193359375",0.00134015187268955,555,"","","","RMassBank",2021-06-27 00:01:39,159,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",519.1010268922
"513.1623","5.77","Positive","M+K","1","RYYNGWLOYLRZLK","CC(=NCC(=O)N1[C@H]2CC[C@@H]1c1cc(ccc21)Nc1ncc(c(=NC2CCC2)[nH]1)C(F)(F)F)O","C23H25F3N6O2","2600129002_190419_MAS011_H4.mzXML","DB13059","RYYNGWLOYLRZLK-RBUKOAKNSA-N","PF-03814735","investigational","N/A","PF-03814735","2","4014023.03149414",0.000238113233969962,509,"","","","RMassBank",2021-06-27 00:06:21,163,"Inhouse","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",474.1990846779
"309.0902","N/A","Positive","[M+H]+","1","VREFGVBLTWBCJP","Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12","C17H13ClN4",NA,NA,"VREFGVBLTWBCJP-UHFFFAOYSA-N",NA,NA,NA,"""8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine""%%CCMSLIB00000078969","2","1042320",NA,NA,NA,NA,NA,NA,NA,46013,"GNPS","Drug",169,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",308.0828501481
"351.133","4.5","Positive","M+K","1","UJLAWZDWDVHWOW","C[C@@H]1CCN(C[C@@H]1N(C)c1c2cc[nH]c2ncn1)C(=O)CC#N","C16H20N6O","2600129002_190419_MAS011_H6.mzXML","DB08895","UJLAWZDWDVHWOW-YPMHNXCESA-N","CP 690550 citrate","approved; investigational","N/A","CP 690550 citrate","2","112994.175292969",0.000184518954528418,388,"","","","RMassBank",2021-06-27 00:07:52,169,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Piperidines","N-acylpiperidines",312.1698352953
"562.3112","5.19","Positive","M+Na","1","WXRGFPHDRFQODR","CC(C)N(CCCN=C(Nc1ccc(cc1)C(C)(C)C)O)C[C@@H]1[C@H]([C@H]([C@H](n2ccc3c(N)ncnc23)O1)O)O","C28H41N7O4","2600129002_190419_MAS011_H7.mzXML","Unknown","WXRGFPHDRFQODR-ICLZECGLSA-N","EPZ004777","experimental","N/A","EPZ004777","2","13380274.8879395",-0.000620313590674135,456,"","","","RMassBank",2021-06-27 00:10:54,172,"Inhouse","Drug",31,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",539.3219788409
"530.2286","4.61","Positive","M+Na","1","QYZOGCMHVIGURT","CCN(CCCOc1ccc2c(c1)ncnc2N=c1cc(CC(=Nc2cccc(c2)F)O)[nH][nH]1)CCO","C26H30FN7O3","2600129002_190419_MAS011_H8.mzXML","Unknown","QYZOGCMHVIGURT-UHFFFAOYSA-N","barasertib-HQPA","experimental","N/A","barasertib-HQPA","2","4737901.62329102",-0.000614092322232979,401,"","","","RMassBank",2021-06-27 00:12:26,175,"Inhouse","Drug",24,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",507.2393920657
"630.2087","5.98","Positive","M+Na","1","AKCRNFFTGXBONI","CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)n1c(=O)ccc2cnc3ccc(cc3c12)c1cc2ccccc2nc1","C35H28F3N5O2","2600129003_190420_MAS011_A1.mzXML","Unknown","AKCRNFFTGXBONI-UHFFFAOYSA-N","torin-1","experimental","N/A","torin-1","2","3908558.34692383",-0.000433045962952441,694,"","","","RMassBank",2021-06-27 00:15:39,178,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Phenylquinolines",607.219485769
"256.0968","N/A","Positive","[M+H]+","1","OZWKMVRBQXNZKK","OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3","C15H13NO3",NA,NA,"OZWKMVRBQXNZKK-UHFFFAOYSA-N",NA,NA,NA,"Ketorolac%%CCMSLIB00000079181","2","361984",NA,NA,NA,NA,NA,NA,NA,46146,"GNPS","Drug",134,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",255.0895192888
"369.2325","N/A","Positive","[M+H]+","1","DERZBLKQOCDDDZ","C(/C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4","C26H28N2",NA,NA,"DERZBLKQOCDDDZ-JLHYYAGUSA-N",NA,NA,NA,"MLS001148649-01!298-57-7%%CCMSLIB00000085357","2","1885236",NA,NA,NA,NA,NA,NA,NA,46441,"GNPS","Impurity",55,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",368.2252249092
"640.2217","5.49","Positive","M+Na","1","IQCKJUKAQJINMK","CC(C)N(CCCN=C(Nc1ccc(cc1)C(C)(C)C)O)C[C@@H]1[C@H]([C@H]([C@H](n2cc(c3c(N)ncnc23)Br)O1)O)O","C28H40BrN7O4","2600129003_190420_MAS011_A12.mzXML","Unknown","IQCKJUKAQJINMK-HUBRGWSESA-N","SGC-0946","experimental","N/A","SGC-0946","2","18361214.3483887",-0.00132564900133137,481,"","","","RMassBank",2021-06-27 00:21:33,183,"Inhouse","Drug",72,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",617.2324914088
"811.4277","N/A","Positive","[M+H]+","1","JXLYSJRDGCGARV","CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1","C46H58N4O9",NA,NA,"JXLYSJRDGCGARV-XQKSVPLYSA-N",NA,NA,NA,"Massbank:PM000607%%CCMSLIB00005756979","2","438",NA,NA,NA,NA,NA,NA,NA,38131,"GNPS","Drug",9,"consensus","Alkaloids and derivatives","Vinca alkaloids","",810.4203554815
"288.1471","7.66","Positive","M+Na","1","REYFJDPCWQRWAA","c1ccc(cc1)CN(CC1=NCCN1)c1ccccc1","C17H19N3","2600129003_190420_MAS011_A3.mzXML","DB08799","REYFJDPCWQRWAA-UHFFFAOYSA-N","antazoline","approved","N/A","antazoline","2","5296848.64453125",-0.0011015528299904,719,"","","","RMassBank",2021-06-27 00:31:42,187,"Inhouse","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",265.1578736255
"355.1724","2.56","Positive","M+H","1","WPVFJKSGQUFQAP","CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1[nH]c(=N)nc2O)N","C14H22N6O5","2600129003_190420_MAS011_A4.mzXML","DB01610","WPVFJKSGQUFQAP-GKAPJAKFSA-N","valganciclovir","approved; investigational","N/A","valganciclovir","2","5219616.56835938",0.0011492747314075,226,"","","","RMassBank",2021-06-27 00:32:05,188,"Inhouse","Drug",20,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",354.1651438479
"470.2275","4.88","Positive","M+Na","1","AHJRHEGDXFFMBM","Cc1c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c(=O)c1C(=O)C","C24H29N7O2","2600129003_190420_MAS011_A6.mzXML","DB09073","AHJRHEGDXFFMBM-UHFFFAOYSA-N","palbociclib","approved; investigational","N/A","palbociclib","2","1435921.99609375",-0.000730304439055829,417,"","","","RMassBank",2021-06-27 00:32:32,190,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",447.2382492115
"295.2169","N/A","Positive","[M+H]+","1","ZSCDBOWYZJWBIY","CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C","C20H26N2",NA,NA,"ZSCDBOWYZJWBIY-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EA286113%%CCMSLIB00000212034","2","4350461.5",NA,NA,NA,NA,NA,NA,NA,31005,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",294.209574845
"357.0955","N/A","Positive","[M+H]+","1","MLKXDPUZXIRXEP","CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C","C20H17FO3S",NA,NA,"MLKXDPUZXIRXEP-RQZCQDPDSA-N",NA,NA,NA,"MLS001056554-01!%%CCMSLIB00000086105","2","545356",NA,NA,NA,NA,NA,NA,NA,46655,"GNPS","Drug",178,"consensus","Benzenoids","Indenes and isoindenes","",356.088219302
"370.0768","3.99","Positive","M+K","1","XPZQPVYGEOEOKS","CN=C(C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C","C12H21N5O2S2","2600129003_190420_MAS011_A9.mzXML","Unknown","XPZQPVYGEOEOKS-UHFFFAOYSA-N","Pubchem_52330067","Unknown","N/A","Pubchem_52330067","2","540098.650634766",0.00185850805630135,351,"","","","RMassBank",2021-06-27 00:35:52,195,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Azoles","Thiazoles",331.1136423243
"277.1911","4.85","Positive","M+H","1","KLPWJLBORRMFGK","CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12","C16H24N2O2","2600129003_190420_MAS011_B1.mzXML","DB01618","KLPWJLBORRMFGK-UHFFFAOYSA-N","molindone","approved","N/A","molindone","2","100094663.859375",0.00156964202053541,438,"","","","RMassBank",2021-06-27 00:36:05,196,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Indoles and derivatives","",276.183754025
"268.1907","N/A","Positive","[M+H]+","1","IUBSYMUCCVWXPE","COCCC1=CC=C(OCC(O)CNC(C)C)C=C1","C15H25NO3",NA,NA,"IUBSYMUCCVWXPE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU110702%%CCMSLIB00005776703","2","2428164",NA,NA,NA,NA,NA,NA,NA,42473,"GNPS","Drug",20,"consensus","Benzenoids","Phenols","Tyrosols and derivatives",267.183419674
"481.3061","N/A","Positive","[M+H]+","1","AUVVAXYIELKVAI","CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(OC)=C(OC)C=C12","C29H40N2O4",NA,NA,"AUVVAXYIELKVAI-CKBKHPSWSA-N",NA,NA,NA,"Massbank:PR300480%%CCMSLIB00005749386","2","4023",NA,NA,NA,NA,NA,NA,NA,36208,"GNPS","Drug",111,"consensus","Alkaloids and derivatives","Emetine alkaloids","",480.2987837828
"303.0612","3.86","Positive","M+H","1","QQBDLJCYGRGAKP","c1cc(c(cc1N=Nc1ccc(c(c1)C(=O)O)O)C(=O)O)O","C14H10N2O6","2600129003_190420_MAS011_B12.mzXML","DB01250","QQBDLJCYGRGAKP-UHFFFAOYSA-N","Olsalazine","approved","N/A","Olsalazine","2","2868656.8359375",0.00141255579311592,329,"","","","RMassBank",2021-06-27 00:37:59,201,"Inhouse","Drug",17,"consensus","Organoheterocyclic compounds","Azobenzenes","",302.053862064
"302.1167","6.57","Positive","M+H","1","PBBRWFOVCUAONR","CC(C)(C)n1c2c(c(c3ccc(cc3)Cl)n1)c(N)ncn2","C15H16ClN5","2600129003_190420_MAS011_B2.mzXML","DB03023","PBBRWFOVCUAONR-UHFFFAOYSA-N","PP-2","experimental","N/A","PP-2","2","219858389.732422",0.0013057562522032,571,"","","","RMassBank",2021-06-27 00:38:15,202,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",301.1093992496
"152.107","N/A","Positive","[M+H]+","1","DLNKOYKMWOXYQA","C[C@@H](N)[C@@H](O)C1=CC=CC=C1","C9H13NO",NA,NA,"DLNKOYKMWOXYQA-VXNVDRBHSA-N",NA,NA,NA,"HMDB:HMDB01942-1900%%CCMSLIB00000426386","2","306.944",NA,NA,NA,NA,NA,NA,NA,43848,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",151.0996900446
"313.1078","4.96","Positive","M+Na","1","OJFSXZCBGQGRNV","CN(C)CCOC(c1ccc(cc1)Cl)c1ccccn1","C16H19ClN2O","2600129003_190420_MAS011_B4.mzXML","DB00748","OJFSXZCBGQGRNV-UHFFFAOYSA-N","carbinoxamine","approved","N/A","carbinoxamine","2","343576.78125",-0.00109965107475109,458,"","","","RMassBank",2021-06-27 00:38:48,205,"Inhouse","Drug",1,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",290.1185669524
"255.1016","N/A","Positive","[M+H]+","1","DKYWVDODHFEZIM","C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2","C16H14O3",NA,NA,"DKYWVDODHFEZIM-NSHDSACASA-N",NA,NA,NA,"MLS001333190-01!(S)-(+)-Ketoprofen22071-15-4%%CCMSLIB00000086078","2","74168",NA,NA,NA,NA,NA,NA,NA,46649,"GNPS","Drug",124,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",254.0942703157
"421.158","7.33","Positive","M+H","1","JKIXLEKBXHMXTN","CCc1cc2c(=O)c(coc2c(CN2CCCCC2)c1O)c1nc2ccccc2s1","C24H24N2O3S","2600129003_190420_MAS011_B7.mzXML","Unknown","JKIXLEKBXHMXTN-UHFFFAOYSA-N","SZL P1-41","Unknown","N/A","SZL P1-41","2","29651093.3088379",0.00176416145208748,638,"","","","RMassBank",2021-06-27 00:39:35,209,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",420.1507393371
"267.1856","N/A","Positive","[M+H]+","1","HCYAFALTSJYZDH","CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2","C18H22N2",NA,NA,"HCYAFALTSJYZDH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755083","2","143298530.375",NA,NA,NA,NA,NA,NA,NA,37678,"GNPS","Drug",19,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",266.1782747166
"267.1128","5.37","Positive","M+H","1","HBXDLZBPKJEWHZ","COc1cc2c(cc(cn2)c2ccncc2)c(c1)OC","C16H14N2O2","2600129003_190420_MAS011_B9.mzXML","Unknown","HBXDLZBPKJEWHZ-UHFFFAOYSA-N","DMPQ dihydrochloride","Unknown","N/A","DMPQ dihydrochloride","2","275800985.804688",0.0016326088060608,471,"","","","RMassBank",2021-06-27 00:40:05,211,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Bipyridines and oligopyridines",266.105503704
"296.1342","5.65","Positive","M+","1","HTMIBDQKFHUPSX","CN1CCC(C1)CN1c2ccccc2Sc2ccccc12","C18H20N2S","2600129003_190420_MAS011_C1.mzXML","DB00902","HTMIBDQKFHUPSX-UHFFFAOYSA-N","Methdilazine","approved","N/A","Methdilazine","2","84552221.1953125",0.00242353214816511,525,"","","","RMassBank",2021-06-27 00:40:38,213,"Inhouse","Drug",25,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",296.1346953424
"302.1625","6.49","Positive","M+","1","RTKIYFITIVXBLE","C/C(=C\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)/C=C/C(=NO)O","C17H22N2O3","2600129003_190420_MAS011_C10.mzXML","DB04297","RTKIYFITIVXBLE-QEQCGCAPSA-N","trichostatin-a","experimental","N/A","trichostatin-a","2","1077815.30371094",0.00132773173610628,597,"","","","RMassBank",2021-06-27 00:42:01,216,"Inhouse","Drug",31,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",302.1630185829
"371.0349","6.52","Positive","M+H","1","JCSGFHVFHSKIJH","Cn1cc(c2ccccc12)C1=C(c2ccc(cc2Cl)Cl)C(=NC1=O)O","C19H12Cl2N2O2","2600129003_190420_MAS011_C11.mzXML","Unknown","JCSGFHVFHSKIJH-UHFFFAOYSA-N","SB-216763","experimental","N/A","SB-216763","2","22427364.9782715",0.00101416550921836,588,"","","","RMassBank",2021-06-27 00:42:55,217,"Inhouse","Drug",59,"consensus","Organoheterocyclic compounds","Indoles and derivatives","N-alkylindoles",370.0275590598
"422.1477","5.73","Positive","M+K","1","ZPLBXOVTSNRBFB","CN1CCN(CC1)c1ccc(cc1N=C(c1cccc(c1)OC)O)C(=O)OC","C21H25N3O4","2600129003_190420_MAS011_C2.mzXML","Unknown","ZPLBXOVTSNRBFB-UHFFFAOYSA-N","WDR5 0103","Unknown","N/A","WDR5 0103","2","1440126.9765625",0.000174324642381502,494,"","","","RMassBank",2021-06-27 00:44:11,220,"Inhouse","Drug",2,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",383.1844823065
"256.1696","N/A","Positive","[M+H]+","1","ZZVUWRFHKOJYTH","CN(C)CCOC(c1ccccc1)c2ccccc2","C17H21NO",NA,NA,"ZZVUWRFHKOJYTH-UHFFFAOYSA-N",NA,NA,NA,"MLS002222276-01!523-87-5%%CCMSLIB00000085822","2","1437680",NA,NA,NA,NA,NA,NA,NA,46582,"GNPS","Drug",168,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",255.1622903014
"483.2867","5.44","Positive","M+H","1","FDVSOQRNTAPCHB","CN1CCN(CC1)[C@H]1CC[C@@H](CC1)n1cc(c2ccc(cc2)Oc2ccccc2)c2c(N)ncnc12","C29H34N6O","2600129003_190420_MAS011_C4.mzXML","Unknown","FDVSOQRNTAPCHB-YHBQERECSA-N","A 419259 trihydrochloride","Unknown","N/A","A 419259 trihydrochloride","2","311804066.40625",0.000859512049609119,485,"","","","RMassBank",2021-06-27 00:44:44,222,"Inhouse","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",482.2793857447
"488.163","N/A","Positive","[M+H]+","1","ZBNZXTGUTAYRHI","N1=C(N=C(C=C1NC2=NC=C(S2)C(NC3=C(C=CC=C3C)Cl)=O)N4CCN(CC4)CCO)C","C22H26ClN7O2S",NA,NA,"ZBNZXTGUTAYRHI-UHFFFAOYSA-N",NA,NA,NA,"Dasatinib%%CCMSLIB00000078000","2","510924",NA,NA,NA,NA,NA,NA,NA,45644,"GNPS","Drug",184,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",487.1556975152
"488.1805","4.91","Positive","M+Na","1","WDENQIQQYWYTPO","CC#CC(=O)N1CCC[C@H]1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12","C26H23N7O2","2600129003_190420_MAS011_C8.mzXML","DB11703","WDENQIQQYWYTPO-IBGZPJMESA-N","acalabrutinib","approved; investigational","N/A","acalabrutinib","2","808078.4375",-0.000702218161503401,443,"","","","RMassBank",2021-06-27 00:47:56,226,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",465.1912990189
"432.175","6.98","Positive","M+Na","1","BYWWNRBKPCPJMG","CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)Nc1nncs1","C20H31N3O2S2","2600129003_190420_MAS011_D1.mzXML","Unknown","BYWWNRBKPCPJMG-UHFFFAOYSA-N","PHT-427","experimental","N/A","PHT-427","2","173417.455322266",0.000687663004883282,610,"","","","RMassBank",2021-06-27 00:50:00,228,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",409.1857446349
"292.1056","4.29","Positive","M+Na","1","VAZAPHZUAVEOMC","CC(=Nc1ccc(cc1)C(=O)Nc1ccccc1N)O","C15H15N3O2","2600129003_190420_MAS011_D10.mzXML","DB12291","VAZAPHZUAVEOMC-UHFFFAOYSA-N","tacedinaline","investigational","N/A","tacedinaline","2","487711.260009766",-0.00109963384484377,369,"","","","RMassBank",2021-06-27 00:50:19,230,"Inhouse","Drug",1,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",269.1164027413
"327.1371","N/A","Positive","[M+H]+","1","QZUDBNBUXVUHMW","CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24","C18H19ClN4",NA,NA,"QZUDBNBUXVUHMW-UHFFFAOYSA-N",NA,NA,NA,"MLS001077282-01!%%CCMSLIB00000084755","2","509592",NA,NA,NA,NA,NA,NA,NA,46250,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Benzodiazepines","Dibenzodiazepines",326.1298003407
"332.2009","7.54","Positive","M+H","1","JSASWRWALCMOQP","CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1","C23H25NO","2600129003_190420_MAS011_D12.mzXML","Unknown","JSASWRWALCMOQP-UHFFFAOYSA-N","ZM-39923","experimental","N/A","ZM-39923","2","56326103.9731445",0.00133139541061582,668,"","","","RMassBank",2021-06-27 00:50:56,232,"Inhouse","Drug",6,"consensus","Benzenoids","Naphthalenes","",331.1935904298
"418.1891","5.68","Positive","M+K","1","YAMSXCOVJUUMCT","CN1CCN(CC1)C(=O)CN[C@@H]1C[C@H]1c1ccc(cc1)OCc1ccccc1","C23H29N3O2","2600129003_190420_MAS011_D3.mzXML","Unknown","YAMSXCOVJUUMCT-FCHUYYIVSA-N","RN 1 dihydrochloride","Unknown","N/A","RN 1 dihydrochloride","2","955289.966064453",0.000185061534723925,502,"","","","RMassBank",2021-06-27 00:52:22,235,"Inhouse","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",379.2259531907
"491.2516","4.94","Positive","M+Na","1","YKNAKDFZAWQEEO","CCC(=O)N1CCOc2c(cc(cc2OC[C@H]2CCCN(C)C2)c2ccc(c(c2)OC)OC)C1","C27H36N2O5","2600129003_190420_MAS011_D4.mzXML","Unknown","YKNAKDFZAWQEEO-IBGZPJMESA-N","I-CBP 112","Unknown","N/A","I-CBP 112","2","5256494.20117188",-0.000660372868429309,431,"","","","RMassBank",2021-06-27 00:52:52,237,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Benzoxazepines","",468.2623982765
"360.0342","5.89","Positive","M+H","1","LSPANGZZENHZNJ","COc1cc2c(cc1OC)ncnc2Nc1cccc(c1)Br","C16H14BrN3O2","2600129003_190420_MAS011_D5.mzXML","Unknown","LSPANGZZENHZNJ-UHFFFAOYSA-N","PD-153035","experimental","N/A","PD-153035","2","31847453.7304688",-0.000191951929495085,512,"","","","RMassBank",2021-06-27 00:53:26,238,"Inhouse","Drug",33,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",359.0269153092
"480.1444","5.92","Positive","M+K","1","LTEJRLHKIYCEOX","Cc1cc2c(ccc(c2F)Oc2c3c(C)c(cn3ncn2)OC[C@@H](C)OC(=O)[C@H](C)N)[nH]1","C22H24FN5O4","2600129003_190420_MAS011_D8.mzXML","DB11865","LTEJRLHKIYCEOX-OCCSQVGLSA-N","brivanib-alaninate","investigational","N/A","brivanib-alaninate","2","164136.245605469",0.000173470288260207,530,"","","","RMassBank",2021-06-27 00:55:58,241,"Inhouse","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",441.1812084848
"275.1291","5.72","Positive","M+H","1","XBJCNHGQFJFCOY","c1ccc(cc1)CCN=c1c2cc(ccc2nc[nH]1)C#N","C17H14N4","2600129003_190420_MAS011_D9.mzXML","Unknown","XBJCNHGQFJFCOY-UHFFFAOYSA-N","Senexin A","Unknown","N/A","Senexin A","2","235748676.912109",0.00156250542705356,492,"","","","RMassBank",2021-06-27 00:56:14,242,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",274.1218224702
"448.1553","N/A","Positive","[M+H]+","1","CEUORZQYGODEFX","Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl","C23H27Cl2N3O2",NA,NA,"CEUORZQYGODEFX-UHFFFAOYSA-N",NA,NA,NA,"MLS001165779-01!ARIPIPRAZOLE%%CCMSLIB00000085956","2","994356",NA,NA,NA,NA,NA,NA,NA,46623,"GNPS","Drug",179,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",447.1480085465
"309.1458","4.72","Positive","M+H","1","MFAQYJIYDMLAIM","CC(C)n1c2c(c(c3cc4cc(ccc4[nH]3)O)n1)c(N)ncn2","C16H16N6O","2600129003_190420_MAS011_E10.mzXML","Unknown","MFAQYJIYDMLAIM-UHFFFAOYSA-N","PP242","experimental","N/A","PP242","2","72331840.2270508",0.00134949491811734,407,"","","","RMassBank",2021-06-27 00:57:30,245,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Hydroxyindoles",308.1385351669
"365.119","4.79","Positive","M+H","1","RXRZPHQBTHQXSV","CC(C)(C)NS(=O)(=O)c1cc(cnc1)c1cc(c2nc(=N)[nH]n2c1)F","C15H17FN6O2S","2600129003_190420_MAS011_E11.mzXML","Unknown","RXRZPHQBTHQXSV-UHFFFAOYSA-N","CZC24832","experimental","N/A","CZC24832","2","27353836.7463379",0.00204040506709888,408,"","","","RMassBank",2021-06-27 00:57:52,246,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Bipyridines and oligopyridines",364.1117487111
"261.0982","N/A","Positive","[M+H]+","1","CULUWZNBISUWAS","[O-][N+](=O)c1nccn1CC(=O)NCc2ccccc2","C12H12N4O3",NA,NA,"CULUWZNBISUWAS-UHFFFAOYSA-N",NA,NA,NA,"MLS001332409-01!N-Benzyl-2-nitro-1H-imidazole-1-acetamide22994-85-0%%CCMSLIB00000085200","2","32780",NA,NA,NA,NA,NA,NA,NA,46390,"GNPS","Drug",106,"consensus","Organic 1,3-dipolar compounds","Allyl-type 1,3-dipolar organic compounds","Organic nitro compounds",260.0909162723
"407.1965","N/A","Positive","[M+H]+","1","OGHNVEJMJSYVRP","COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23","C24H26N2O4",NA,NA,"OGHNVEJMJSYVRP-UHFFFAOYSA-N",NA,NA,NA,"Carvedilol%%CCMSLIB00000078949","2","495044",NA,NA,NA,NA,NA,NA,NA,45996,"GNPS","Drug",171,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",406.1892333334
"384.174","N/A","Positive","[M+H]+","1","URKOMYMAXPYINW","OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24","C21H25N3O2S",NA,NA,"URKOMYMAXPYINW-UHFFFAOYSA-N",NA,NA,NA,"MLS001165710-01!quetiapine%%CCMSLIB00000085848","2","2064136",NA,NA,NA,NA,NA,NA,NA,46591,"GNPS","Drug",194,"consensus","Organoheterocyclic compounds","Benzothiazepines","Dibenzothiazepines",383.1667237523
"1047.6363","7.13","Positive","M+NH4","1","CBPNZQVSJQDFBE","C[C@@H]1C=CC=CC=C(C)[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)C=C(C)[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OC(=O)C(C)(CO)CO)(O)O2)OC","C56H87NO16","2600129003_190420_MAS011_E8.mzXML","DB06287","CBPNZQVSJQDFBE-QWRHTZMXSA-N","Temsirolimus","approved","N/A","Temsirolimus","2","171688991.789062",-0.000476700950018102,623,"","","","RMassBank",2021-06-27 01:35:56,256,"Inhouse","Drug",200,"consensus","Phenylpropanoids and polyketides","Macrolide lactams","",1029.6024617515
"524.2744","5.23","Positive","M+Na","1","OBWNXGOQPLDDPS","CCc1cccc(CC)c1N=C(N1Cc2c(C1)[nH]nc2N=C(c1ccc(cc1)N1CCN(C)CC1)O)O","C28H35N7O2","2600129003_190420_MAS011_F1.mzXML","Unknown","OBWNXGOQPLDDPS-UHFFFAOYSA-N","PHA-680632","experimental","N/A","PHA-680632","2","3592526.75",-0.000656162675929548,463,"","","","RMassBank",2021-06-27 01:37:30,259,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",501.2851994041
"376.0291","4.96","Positive","M+H","1","CBIAKDAYHRWZCU","COc1cc2c(cc1OC)ncnc2Nc1ccc(c(c1)Br)O","C16H14BrN3O3","2600129003_190420_MAS011_F10.mzXML","Unknown","CBIAKDAYHRWZCU-UHFFFAOYSA-N","WHI-P154","experimental","N/A","WHI-P154","2","70169740.7851562",-0.00018937172657941,428,"","","","RMassBank",2021-06-27 01:37:51,260,"Inhouse","Drug",14,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",375.0218299313
"361.1201","N/A","Positive","[M+H]+","1","YMTINGFKWWXKFG","CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2","C20H21ClO4",NA,NA,"YMTINGFKWWXKFG-UHFFFAOYSA-N",NA,NA,NA,"MLS001148191-01!49562-28-9%%CCMSLIB00000085302","2","821964",NA,NA,NA,NA,NA,NA,NA,46425,"GNPS","Drug",129,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",360.1128128725
"404.1805","4.67","Positive","M+Na","1","LOLPPWBBNUVNQZ","c1cc2c(cc1CN1CCOCC1)nc(c1c(c[nH]n1)NC(=NC1CC1)O)[nH]2","C19H23N7O2","2600129003_190420_MAS011_F12.mzXML","DB08067","LOLPPWBBNUVNQZ-UHFFFAOYSA-N","AT-9283","experimental","N/A","AT-9283","2","2000727.32788086",-0.000848158557684639,410,"","","","RMassBank",2021-06-27 01:38:46,264,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Benzimidazoles","",381.1912990189
"442.1962","4.71","Positive","M+Na","1","XHVMFTNPPCXBQH","C[N]1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)C(N)C5CCCCC5)[NH]2","C22H25N7O2","2600129003_190420_MAS011_F2.mzXML","Unknown","XHVMFTNPPCXBQH-LJQANCHMSA-N","PF 477736","Unknown","N/A","PF 477736","2","3966328.078125",-0.000775694643780164,399,"","","","RMassBank",2021-06-27 01:39:22,266,"Inhouse","Drug",14,"consensus","","","",419.2069490831
"580.2939","5.61","Positive","M+","1","MGGBYMDAPCCKCT","CC(C)S(=O)(=O)c1ccccc1Nc1ncnc(=Nc2ccc(cc2OC)N2CCC(CC2)N2CCN(C)CC2)[nH]1","C29H40N8O3S","2600129003_190420_MAS011_F4.mzXML","DB12729","MGGBYMDAPCCKCT-UHFFFAOYSA-N","ASP3026","investigational","N/A","ASP3026","2","13165817.8081055",0.00116870228468305,513,"","","","RMassBank",2021-06-27 01:44:22,269,"Inhouse","Drug",124,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",580.2943838819
"470.2065","5.59","Positive","M+K","1","HOCBJBNQIQQQGT","CC[C@H](CO)N=c1[nH]c(c2c(n1)n(cn2)C(C)C)NCc1ccc(cc1)c1ccccn1","C24H29N7O","2600129003_190420_MAS011_F5.mzXML","DB08463","HOCBJBNQIQQQGT-LJQANCHMSA-N","CR8-(R)","experimental","N/A","CR8-(R)","2","1231624.79931641",0.000124819140228157,491,"","","","RMassBank",2021-06-27 01:45:17,272,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",431.2433345894
"499.0439","5.66","Positive","M+Na","1","KCAJXIDMCNPGHZ","Cc1ccc(cc1n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C(=NC)O","C22H19BrF2N2O3","2600129003_190420_MAS011_F6.mzXML","DB07941","KCAJXIDMCNPGHZ-UHFFFAOYSA-N","PH-797804","investigational","N/A","PH-797804","2","12238447.5600586",-0.00156000136922029,492,"","","","RMassBank",2021-06-27 01:48:18,274,"Inhouse","Drug",86,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",476.0546874866
"266.1652","N/A","Positive","[M+H]+","1","RONZAEMNMFQXRA","CN1CCN2C(C1)c3ccccc3Cc4cccnc24","C17H19N3",NA,NA,"RONZAEMNMFQXRA-UHFFFAOYSA-N",NA,NA,NA,"MLS001076676-01!%%CCMSLIB00000085716","2","707024",NA,NA,NA,NA,NA,NA,NA,46550,"GNPS","Drug",179,"consensus","Organoheterocyclic compounds","Piperazinoazepines","",265.1578736255
"270.1852","N/A","Positive","[M+H]+","1","QVYRGXJJSLMXQH","CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C","C18H23NO",NA,NA,"QVYRGXJJSLMXQH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ327602%%CCMSLIB00005736490","2","1138835208.375",NA,NA,NA,NA,NA,NA,NA,35041,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",269.1779403656
"502.2952","N/A","Positive","[M+H]+","1","RWTNPBWLLIMQHL","CC(C)(C(=O)O)c1ccc(cc1)[C@H](O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4","C32H39NO4",NA,NA,"RWTNPBWLLIMQHL-GDLZYMKVSA-N",NA,NA,NA,"MLS001165756-01!fexofenadine%%CCMSLIB00000085405","2","4493128",NA,NA,NA,NA,NA,NA,NA,46456,"GNPS","Drug",196,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",501.2878847455
"406.1901","5.73","Positive","M+Na","1","KKYABQBFGDZVNQ","Cc1c(cc(cc1F)C(=NC1CC1)O)c1ccc(cn1)C(=NCC(C)(C)C)O","C22H26FN3O2","2600129003_190420_MAS011_G1.mzXML","DB12270","KKYABQBFGDZVNQ-UHFFFAOYSA-N","losmapimod","investigational","N/A","losmapimod","2","725360.5078125",-0.00074425559592103,496,"","","","RMassBank",2021-06-27 01:50:27,282,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",383.2008812944
"470.2317","N/A","Positive","[M+H]+","1","VRBKIVRKKCLPHA","CCc1nn(CCCN2CCN(CC2)c3cccc(Cl)c3)c(=O)n1CCOc4ccccc4","C25H32ClN5O2",NA,NA,"VRBKIVRKKCLPHA-UHFFFAOYSA-N",NA,NA,NA,"MLS001165769-01!nefazodone%%CCMSLIB00000085933","2","2173316",NA,NA,NA,NA,NA,NA,NA,46613,"GNPS","Drug",185,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",469.2244290074
"358.0596","5.68","Positive","M+Na","1","XQRVCODIGHFXKQ","c1ccc(c(c1)C(C#N)C(=N)Sc1ccc(cc1)N)C(F)(F)F","C16H12F3N3S","2600129003_190420_MAS011_G11.mzXML","Unknown","XQRVCODIGHFXKQ-UHFFFAOYSA-N","SL 327","Unknown","N/A","SL 327","2","438584.555664062",0.000148832089684162,489,"","","","RMassBank",2021-06-27 01:52:19,286,"Inhouse","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",335.0703786908
"557.1883","5.05","Positive","M+Na","1","BMMXYEBLEBULND","Cn1c2cnc3ccc(cc3c2n(c2ccc(c(c2)C(F)(F)F)N2CCNCC2)c1=O)c1ccc(nc1)OC","C28H25F3N6O2","2600129003_190420_MAS011_G12.mzXML","Unknown","BMMXYEBLEBULND-UHFFFAOYSA-N","BGT226","experimental","N/A","BGT226","2","3233928.86132812",-0.000498591496397875,437,"","","","RMassBank",2021-06-27 01:55:23,290,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Imidazoquinolines",534.1990846779
"286.1914","N/A","Positive","[M+H]+","1","YECBIJXISLIIDS","COc1ccc(CN(CCN(C)C)c2ccccn2)cc1","C17H23N3O",NA,NA,"YECBIJXISLIIDS-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET170005%%CCMSLIB00000578892","2","119870034.4",NA,NA,NA,NA,NA,NA,NA,42818,"GNPS","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylamines",285.184088376
"359.1866","4.87","Positive","M+H","1","BPNUQXPIQBZCMR","Cc1c2cc(ccc2n[nH]1)c1cc(cnc1)OC[C@H](Cc1ccccc1)N","C22H22N4O","2600129003_190420_MAS011_G4.mzXML","DB08568","BPNUQXPIQBZCMR-IBGZPJMESA-N","A-674563","experimental","N/A","A-674563","2","56300559.3520508",0.00118877114306937,414,"","","","RMassBank",2021-06-27 01:56:01,292,"Inhouse","Drug",26,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",358.1793373491
"264.1257","6.26","Positive","M+","1","UAKWLVYMKBWHMX","CN(C)c1ccc(cc1)C=C1c2ccccc2NC1=O","C17H16N2O","2600129003_190420_MAS011_G5.mzXML","Unknown","UAKWLVYMKBWHMX-UHFFFAOYSA-N","SU 4312","Unknown","N/A","SU 4312","2","16252375.8408203",0.00153711161928709,579,"","","","RMassBank",2021-06-27 01:57:02,295,"Inhouse","Drug",35,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",264.1262391461
"313.1481","N/A","Positive","[M+H]+","1","KVWDHTXUZHCGIO","CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24","C17H20N4S",NA,NA,"KVWDHTXUZHCGIO-UHFFFAOYSA-N",NA,NA,NA,"MLS001165781-01!OLANZAPINE%%CCMSLIB00000085795","2","342628",NA,NA,NA,NA,NA,NA,NA,46576,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Benzodiazepines","",312.1408433528
"330.15","N/A","Positive","[M+H]+","1","AHOUBRCZNHFOSL","Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1","C19H20FNO3",NA,NA,"AHOUBRCZNHFOSL-YOEHRIQHSA-N",NA,NA,NA,"MassbankEU:SM855502%%CCMSLIB00000841884","2","524114402.625",NA,NA,NA,NA,NA,NA,NA,42919,"GNPS","Impurity",43,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",329.1426977135
"344.1369","5.8","Positive","M+Na","1","INAICWLVUAKEPB","C1C2CN(C1CN2C3=CC=CC=N3)C=CC(=O)C4=CC=CC=C4O","C19H19N3O2","2600129003_190420_MAS011_H1.mzXML","Unknown","INAICWLVUAKEPB-HUUCEWRRSA-N","Pubchem_NCGC00356070-01","Unknown","N/A","Pubchem_NCGC00356070-01","2","2175404.49707031",-0.000934538606376664,510,"","","","RMassBank",2021-06-27 01:58:50,299,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",321.1477028697
"433.1282","5.11","Positive","M+H","1","OGZNAHUSFVMYPZ","CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(F)C=C4[NH]N=CC4=C3","C21H16F4N4O2","2600129003_190420_MAS011_H10.mzXML","Unknown","OGZNAHUSFVMYPZ-UHFFFAOYSA-N","GSK 429286","Unknown","N/A","GSK 429286","2","31372021.8671875",0.00116706950719169,436,"","","","RMassBank",2021-06-27 01:59:53,300,"Inhouse","Drug",91,"consensus","","","",432.1209145786
"264.079","N/A","Positive","[M+H]+","1","SDUQYLNIPVEERB","NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F","C9H11F2N3O4",NA,NA,"SDUQYLNIPVEERB-QPPQHZFASA-N",NA,NA,NA,"Massbank:EA260313%%CCMSLIB00000209848","2","567652.4",NA,NA,NA,NA,NA,NA,NA,30460,"GNPS","Impurity",10,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","Pyrimidine 2'-deoxyribonucleosides",263.0717382571
"319.103","N/A","Positive","[M+H]+","1","ZPEIMTDSQAKGNT","CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl","C17H19ClN2S",NA,NA,"ZPEIMTDSQAKGNT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU112104%%CCMSLIB00005777006","2","54844",NA,NA,NA,NA,NA,NA,NA,42577,"GNPS","Drug",22,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",318.0957230203
"376.1456","5.93","Positive","M+H","1","NVBNDZZLJRYRPD","Cc1cc(c(cc1O)Nc1c2ccc(cc2ncn1)OCc1ccccc1)F","C22H18FN3O2","2600129003_190420_MAS011_H2.mzXML","Unknown","NVBNDZZLJRYRPD-UHFFFAOYSA-N","ZM-323881","experimental","N/A","ZM-323881","2","289259165.478516",0.00119764997347364,520,"","","","RMassBank",2021-06-27 02:01:10,303,"Inhouse","Drug",27,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",375.1382810376
"319.119","5.02","Positive","M+H","1","VPVLEBIVXZSOMQ","c1cc(cc(c1)N)c1cc2c(nc[nH]c2Oc2cccc(c2)O)n1","C18H14N4O2","2600129003_190420_MAS011_H4.mzXML","Unknown","VPVLEBIVXZSOMQ-UHFFFAOYSA-N","TWS-119","experimental","N/A","TWS-119","2","71845147.6767578",0.0013339563665018,433,"","","","RMassBank",2021-06-27 02:01:43,304,"Inhouse","Drug",49,"consensus","Organoheterocyclic compounds","Pyrroles","Substituted pyrroles",318.1116517144
"258.1125","N/A","Positive","[M+H]+","1","UPSPUYADGBWSHF","OC(=O)Cc(c2)n(C)c(c2)C(=O)c(c1)ccc(C)c1","C15H15NO3",NA,NA,"UPSPUYADGBWSHF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009288%%CCMSLIB00000221387","2","5447306.45",NA,NA,NA,NA,NA,NA,NA,32819,"GNPS","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",257.105169353
"211.1666","N/A","Positive","[M+H]+","1","UUVWYPNAQBNQJQ","CN(C)c1nc(nc(n1)N(C)C)N(C)C","C9H18N6",NA,NA,"UUVWYPNAQBNQJQ-UHFFFAOYSA-N",NA,NA,NA,"MLS001076123-01!%%CCMSLIB00000085645","2","544036",NA,NA,NA,NA,NA,NA,NA,46530,"GNPS","Drug",113,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",210.159270609
"499.2275","N/A","Positive","[M+H]+","1","WJEOLQLKVOPQFV","C1(=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CC=CN=C5)C","C28H30N6OS",NA,NA,"WJEOLQLKVOPQFV-UHFFFAOYSA-N",NA,NA,NA,"Masitinib%%CCMSLIB00000078014","2","242848",NA,NA,NA,NA,NA,NA,NA,45648,"GNPS","Drug",167,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",498.2201563063
"472.9849","5.5","Positive","M+Na","1","KFRKRECSIYXARE","c1ccc(c(c1)CC(=NNc1nc(cs1)c1ccc(c(c1)Cl)Cl)C(=O)O)N(=O)=O","C18H12Cl2N4O4S","2600129004_190423_MAS011_A1.mzXML","Unknown","KFRKRECSIYXARE-UHFFFAOYSA-N","4EGI-1","Unknown","N/A","4EGI-1","2","1581527.86425781",-0.00016979240345119,476,"","","","RMassBank",2021-06-27 02:10:15,313,"Inhouse","Drug",41,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",449.9956070044
"217.0495","N/A","Positive","[M+H]+","1","QXKHYNVANLEOEG","COc1c2occc2cc3ccc(=O)oc13","C12H8O4",NA,NA,"QXKHYNVANLEOEG-UHFFFAOYSA-N",NA,NA,NA,"MLS000062633-01!%%CCMSLIB00000079597","2","85644",NA,NA,NA,NA,NA,NA,NA,46210,"GNPS","Drug",121,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Furanocoumarins",216.0422347452
"444.2268","5.09","Positive","M+","1","ISOCDPQFIXDIMS","C1C[C@@H](C(=O)Nc2ccc(cc2)c2ccnc(Nc3ccc(cc3)N3CCOCC3)n2)NC1","C25H28N6O2","2600129004_190423_MAS011_A11.mzXML","Unknown","ISOCDPQFIXDIMS-QHCPKHFHSA-N","XL019","experimental","N/A","XL019","2","15958965.5878906",0.000859675106020171,462,"","","","RMassBank",2021-06-27 02:11:43,318,"Inhouse","Drug",33,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",444.2273501742
"206.14","N/A","Positive","[M+H]+","1","GSNOZLZNQMLSKJ","CCN(CC)c1cc(C)nc2ncnn12","C10H15N5",NA,NA,"GSNOZLZNQMLSKJ-UHFFFAOYSA-N",NA,NA,NA,"MLS000881142-01!Rocornal%%CCMSLIB00000085531","2","904840",NA,NA,NA,NA,NA,NA,NA,46499,"GNPS","Drug",149,"consensus","Organoheterocyclic compounds","Triazolopyrimidines","",205.1327215075
"285.0789","N/A","Positive","[M+H]+","1","AAOVKJBEBIDNHE","CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13","C16H13ClN2O",NA,NA,"AAOVKJBEBIDNHE-UHFFFAOYSA-N",NA,NA,NA,"""7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one""%%CCMSLIB00000079136","2","374256",NA,NA,NA,NA,NA,NA,NA,46115,"GNPS","Drug",172,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",284.0716167598
"332.1558","5.88","Positive","M+H","1","XUIUXXQVHPEQNM","C1=CC=C(C(=C1)CNCC2=CC=C(C=C2)C3=C4C=CNC4=NC=C3)F","C21H18FN3","2600129004_190423_MAS011_A3.mzXML","Unknown","XUIUXXQVHPEQNM-UHFFFAOYSA-N","Pubchem_24857242","Unknown","N/A","Pubchem_24857242","2","237672967.597656",0.00136890837876417,511,"","","","RMassBank",2021-06-27 02:13:05,322,"Inhouse","Drug",12,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",331.1484517934
"333.1211","4.73","Positive","M+K","1","VRYZCEONIWEUAV","Cc1cc(C)cc(c1)C(=NOCCCCCC(=NO)O)O","C15H22N2O4","2600129004_190423_MAS011_A4.mzXML","Unknown","VRYZCEONIWEUAV-UHFFFAOYSA-N","LMK 235","Unknown","N/A","LMK 235","2","443211.136230469",0.000237423203866983,414,"","","","RMassBank",2021-06-27 02:14:00,325,"Inhouse","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",294.157933205
"296.1281","5.29","Positive","M+H","1","FEQUIPXIENTMJN","Cc1c(c(C)on1)c1cc(cc(c1)O)C(c1ccccc1)O","C18H17NO3","2600129004_190423_MAS011_A5.mzXML","Unknown","FEQUIPXIENTMJN-UHFFFAOYSA-N","OXF BD 02","Unknown","N/A","OXF BD 02","2","7897966.09814453",0.00148209737571951,456,"","","","RMassBank",2021-06-27 02:14:39,326,"Inhouse","Drug",53,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",295.1208194172
"302.0651","3.39","Positive","M+H","1","MHDPPLULTMGBSI","C([C@@H]1[C@H]([C@H](C(n2c3c(c(N)ncn3)nc2Cl)O1)O)O)O","C10H12ClN5O4","2600129004_190423_MAS011_A8.mzXML","Unknown","MHDPPLULTMGBSI-LZGMGDPASA-N","8-Chloroadenosine","Unknown","N/A","8-Chloroadenosine","2","20200786.8378906",0.00127949502969669,296,"","","","RMassBank",2021-06-27 02:15:03,327,"Inhouse","Drug",19,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",301.0577576096
"464.9573","5.15","Positive","M+H","1","IYCJJVVXEHZJHE","c1cc(cnc1)CN1C(=O)/C(=C/c2cc(ccc2OCC(=O)O)Br)/SC1=S","C18H13BrN2O4S2","2600129004_190423_MAS011_A9.mzXML","Unknown","IYCJJVVXEHZJHE-CHHVJCJISA-N","SKPin C1","Unknown","N/A","SKPin C1","2","46308747.5102539",0.00118718593584931,448,"","","","RMassBank",2021-06-27 02:17:26,328,"Inhouse","Drug",163,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxyacetic acid derivatives",463.9499868961
"371.1941","4.98","Positive","M+Na","1","SJYFDORQYYEJLB","CC(C)OC(=O)c1cc2c(cccc2OCC(CNC(C)(C)C)O)[nH]1","C19H28N2O4","2600129004_190423_MAS011_B1.mzXML","Unknown","SJYFDORQYYEJLB-UHFFFAOYSA-N","SDZ-21009","experimental","N/A","SDZ-21009","2","2934598.77856445",-0.000866148603909788,433,"","","","RMassBank",2021-06-27 02:18:16,330,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",348.2048833976
"321.1434","4.63","Positive","M+Na","1","GTVPOLSIJWJJNY","Cn1cnc2c(NCc3ccccc3)[nH]c(=NCCO)nc12","C15H18N6O","2600129004_190423_MAS011_B11.mzXML","DB02116","GTVPOLSIJWJJNY-UHFFFAOYSA-N","olomoucine","experimental","N/A","olomoucine","2","2719864.6940918",-0.00104317657568882,395,"","","","RMassBank",2021-06-27 02:18:52,332,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",298.1541852311
"317.1642","N/A","Positive","[M+H]+","1","BLJRIMJGRPQVNF","CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1","C13H24N4O3S",NA,NA,"BLJRIMJGRPQVNF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ321008%%CCMSLIB00005736776","2","106664806.898437",NA,NA,NA,NA,NA,NA,NA,35099,"GNPS","Drug",46,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",316.1568873475
"186.0774","4.19","Positive","M+H","1","DWHVZCLBMTZRQM","c1ccc2c(c1)nc1c(N)n[nH]c1n2","C9H7N5","2600129004_190423_MAS011_B2.mzXML","Unknown","DWHVZCLBMTZRQM-UHFFFAOYSA-N","CDK1-5-inhibitor","experimental","N/A","CDK1-5-inhibitor","2","6223306.10229492",0.00228609540527183,358,"","","","RMassBank",2021-06-27 02:19:40,334,"Inhouse","Drug",14,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",185.0701212507
"525.2959","5.61","Positive","M+NH4","1","SDZRWUKZFQQKKV","C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)N=C([C@@]23[C@@H](C=C[C@](C)(C1=O)O)OC(=O)C)O)O","C30H37NO6","2600129004_190423_MAS011_B3.mzXML","Unknown","SDZRWUKZFQQKKV-JHADDHBZSA-N","Cytochalasin D","Unknown","N/A","Cytochalasin D","2","59850886.5683594",-0.000901223977042555,481,"","","","RMassBank",2021-06-27 02:26:25,338,"Inhouse","Drug",200,"consensus","Alkaloids and derivatives","Cytochalasans","",507.2620639255
"556.1885","6.93","Positive","M+2H","2","UHIZYQVRKSWIFO","c1ccc(cc1)c1cccc(c1)Cn1c(cnn1)c1cccc(c1)n1c2c(c(c3ccc(cc3)Cl)n1)c(N)ncn2","C32H23ClN8","2600129004_190423_MAS011_B4.mzXML","Unknown","UHIZYQVRKSWIFO-UHFFFAOYSA-N","KB SRC 4","Unknown","N/A","KB SRC 4","2","44210242.5976562",1000001.97562773,610,"","","","RMassBank",2021-06-27 02:27:25,340,"Inhouse","Drug",40,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",554.1733964899
"472.2303","N/A","Positive","[M+H]+","1","RXWNCPJZOCPEPQ","COc(c4)ccc(c4)CC(N)C(=O)NC(C(CO)3)C(O)C(O3)n(c2)c(n1)c(n2)c(N(C)C)nc1","C22H29N7O5",NA,NA,"RXWNCPJZOCPEPQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009213%%CCMSLIB00000221342","2","704484.49",NA,NA,NA,NA,NA,NA,NA,32801,"GNPS","Drug",32,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","Purine 3'-deoxyribonucleosides",471.2229930778
"535.0789","6.47","Positive","M+Na","1","QFYLTUDRXBNZFQ","Cc1ccnn1c1ccc(cc1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl","C22H20ClF3N4O3S","2600129004_190423_MAS011_B6.mzXML","Unknown","QFYLTUDRXBNZFQ-UHFFFAOYSA-N","A01","Unknown","N/A","A01","2","885088.457763672",2.05402888230336e-05,560,"","","","RMassBank",2021-06-27 02:34:52,345,"Inhouse","Drug",77,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",512.0896495291
"297.1234","5.26","Positive","M+H","1","AJRGHIGYPXNABY","COc1ccc(cc1)Cn1ccc2ccc(cc12)C(=NO)O","C17H16N2O3","2600129004_190423_MAS011_B7.mzXML","Unknown","AJRGHIGYPXNABY-UHFFFAOYSA-N","PCI-34051","experimental","N/A","PCI-34051","2","5963671.26416016",0.00145996836086944,449,"","","","RMassBank",2021-06-27 02:35:08,346,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",296.1160683903
"337.3577","7.49","Positive","M+H","1","SERHTTSLBVGRBY","CCCC1(CCC)CCC2(CC1)CCN(CCCN(CC)CC)C2","C22H44N2","2600129004_190423_MAS011_B8.mzXML","DB05513","SERHTTSLBVGRBY-UHFFFAOYSA-N","atiprimod","investigational","N/A","atiprimod","2","369528973.191406",0.00129622268589304,666,"","","","RMassBank",2021-06-27 02:35:21,347,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Azaspirodecane derivatives","",336.3504254228
"299.1965","4.82","Positive","M+NH4","1","YPHMISFOHDHNIV","C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O","C15H23NO4","2600129004_190423_MAS011_B9.mzXML","Unknown","YPHMISFOHDHNIV-FSZOTQKASA-N","cycloheximide","experimental","N/A","cycloheximide","2","135456.332763672",-0.00156355163263237,419,"","","","RMassBank",2021-06-27 02:36:16,351,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",281.1626842319
"585.316","6.7","Positive","M+Na","1","JVCWPUFNLFSKFS","CCN1C(C)(C)CC(CC1(C)C)Oc1ccc(C(=Nc2ccc(cc2)NC(=O)N=c2cc(C(C)(C)C)o[nH]2)O)nc1","C31H42N6O4","2600129004_190423_MAS011_C1.mzXML","Unknown","JVCWPUFNLFSKFS-UHFFFAOYSA-N","AC 710","Unknown","N/A","AC 710","2","7468137.25488281",-0.000587220095734709,601,"","","","RMassBank",2021-06-27 02:38:58,354,"Inhouse","Drug",50,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",562.3267298678
"303.1162","4.7","Positive","M+H","1","JZSJFUOOGSSKHR","CC1(C)CC2=NC(=NC(c3cccc(c3)O)C2C(=O)C1)S","C16H18N2O2S","2600129004_190423_MAS011_C10.mzXML","Unknown","JZSJFUOOGSSKHR-UHFFFAOYSA-N","Dimethylenastron","Unknown","N/A","Dimethylenastron","2","16936777.1799316",0.00246008227082979,397,"","","","RMassBank",2021-06-27 02:39:31,355,"Inhouse","Drug",52,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",302.1088745224
"363.1502","5.36","Positive","M+Na","1","RSUVYMGADVXGOU","CN(C)CCCSc1ccccc1N=C(C=Cc1ccccc1)O","C20H24N2OS","2600129004_190423_MAS011_C11.mzXML","Unknown","RSUVYMGADVXGOU-UHFFFAOYSA-N","Cinanserin hydrochloride","Unknown","N/A","Cinanserin hydrochloride","2","1150224.65258789",-1.32431100063509e-05,476,"","","","RMassBank",2021-06-27 02:40:06,357,"Inhouse","Drug",3,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Cinnamic acid amides",340.1609100929
"298.1498","6.21","Positive","M+","1","ZZHLYYDVIOPZBE","CC(CN(C)C)CN1c2ccccc2Sc2ccccc12","C18H22N2S","2600129004_190423_MAS011_C12.mzXML","DB01246","ZZHLYYDVIOPZBE-UHFFFAOYSA-N","alimemazine","approved; vet_approved","N/A","alimemazine","2","197590966.53125",0.00240647707206056,607,"","","","RMassBank",2021-06-27 02:40:49,360,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",298.1503454066
"248.1506","N/A","Positive","[M+H]+","1","MWGXGTJJAOZBNW","Nc1nc(OCC2CCCCC2)c3[nH]cnc3n1","C12H17N5O",NA,NA,"MWGXGTJJAOZBNW-UHFFFAOYSA-N",NA,NA,NA,"MLS001074898-01!NU2058%%CCMSLIB00000086098","2","489188",NA,NA,NA,NA,NA,NA,NA,46652,"GNPS","Drug",136,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",247.1432861938
"308.1063","3.65","Positive","M+H","1","ZAVGJDAFCZAWSZ","c1cc2c(ccnc2O)c(c1)S(=O)(=O)N1CCCNCC1","C14H17N3O3S","2600129004_190423_MAS011_C3.mzXML","DB04707","ZAVGJDAFCZAWSZ-UHFFFAOYSA-N","hydroxyfasudil","experimental","N/A","hydroxyfasudil","2","32701692.3439941",0.0023968695894073,315,"","","","RMassBank",2021-06-27 02:41:46,363,"Inhouse","Drug",52,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","Isoquinolones and derivatives",307.0990381176
"563.2826","5.47","Positive","M+2H","2","GWRSATNRNFYMDI","CN1CCC(CC1)N=C(c1cc(c(cc1F)Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)OC)O","C27H34F3N7O3","2600129004_190423_MAS011_C4.mzXML","Unknown","GWRSATNRNFYMDI-UHFFFAOYSA-N","TAK-960","experimental","N/A","TAK-960","2","497463679.644531",1000001.95105797,484,"","","","RMassBank",2021-06-27 02:43:15,365,"Inhouse","Drug",48,"consensus","Organoheterocyclic compounds","Pyrimidodiazepines","",561.2674985941
"377.2123","N/A","Positive","[M+H]+","1","FAOZLTXFLGPHNG","C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14","C22H29FO4",NA,NA,"FAOZLTXFLGPHNG-KNAQIMQKSA-N",NA,NA,NA,"MLS001076157-01!426-13-1%%CCMSLIB00000085002","2","346144",NA,NA,NA,NA,NA,NA,NA,46326,"GNPS","Drug",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",376.2049636193
"441.2748","5.28","Positive","M+NH4","1","OISHBINQIFNIPV","CC(C)c1ccc(cc1)CC(=O)N1CCC[C@H](C1)c1cccc(c1)OC(C)(C)C(=O)O","C26H33NO4","2600129004_190423_MAS011_C7.mzXML","Unknown","OISHBINQIFNIPV-JOCHJYFZSA-N","CP 775146","Unknown","N/A","CP 775146","2","786089.204833984",-0.0010623974797831,471,"","","","RMassBank",2021-06-27 02:46:21,371,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",423.2409345529
"540.171","5.32","Positive","M+Na","1","JWGVUDPAMQEIJU","C[C@H]1COCCN1c1cc(C2(CC2)S(=O)(=O)C2CC2)nc(c2ccc(cc2)NC(=NCCO)S)n1","C24H31N5O4S2","2600129004_190423_MAS011_C8.mzXML","Unknown","JWGVUDPAMQEIJU-INIZCTEOSA-N","AZD 3147","Unknown","N/A","AZD 3147","2","10782053.9980469",0.000523150461104665,468,"","","","RMassBank",2021-06-27 02:48:50,374,"Inhouse","Drug",23,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylthioureas",517.1817218895
"460.0065","5.28","Positive","M+Na","1","ZEXHXVOGJFGTRX","Cc1ncc(n1CCOC(=NC(C(Cl)(Cl)Cl)Nc1ncccn1)O)N(=O)=O","C13H14Cl3N7O4","2600129004_190423_MAS011_C9.mzXML","Unknown","ZEXHXVOGJFGTRX-UHFFFAOYSA-N","Apcin","Unknown","N/A","Apcin","2","14509361.0280762",-0.000948050170391506,457,"","","","RMassBank",2021-06-27 02:52:14,377,"Inhouse","Drug",148,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",437.0172611042
"403.088","5.72","Positive","M+H","1","NRSGWEVTVGZDFC","Cc1c[nH]c2c1c(ccn2)Oc1c(cc(cc1F)N=c1cc(Cl)[nH]c(=N)[nH]1)F","C18H13ClF2N6O","2600129004_190423_MAS011_D1.mzXML","Unknown","NRSGWEVTVGZDFC-UHFFFAOYSA-N","TC-S 7001","Unknown","N/A","TC-S 7001","2","168808994.378906",0.00106053948683827,493,"","","","RMassBank",2021-06-27 02:53:03,378,"Inhouse","Drug",59,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",402.0807191806
"478.1759","N/A","Positive","[M+H]+","1","JUQLTPCYUFPYKE","Cc1nc2sccn2c(=O)c1CCN3CCC(=C(c4ccc(F)cc4)c5ccc(F)cc5)CC3","C27H25F2N3OS",NA,NA,"JUQLTPCYUFPYKE-UHFFFAOYSA-N",NA,NA,NA,"MLS001148629-01!%%CCMSLIB00000085045","2","1686308",NA,NA,NA,NA,NA,NA,NA,46337,"GNPS","Drug",44,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",477.1686155302
"387.1816","5.88","Positive","M+NH4","1","UCEQXRCJXIVODC","c1ccc2c(c1)c(c[nH]2)[C@H]1[C@H](c2cn3CCCc4cccc2c34)C(=O)N=C1O","C23H19N3O2","2600129004_190423_MAS011_D11.mzXML","DB12200","UCEQXRCJXIVODC-PMACEKPBSA-N","tivantinib","investigational","N/A","tivantinib","2","3227996.51025391",-0.00122322265694069,511,"","","","RMassBank",2021-06-27 02:54:50,383,"Inhouse","Drug",19,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",369.1477028697
"252.1019","6.2","Positive","M+H","1","ICMIJSRDISNKOC","COc1ccc2c(c1)cc(C(=O)c1ccccc1)[nH]2","C16H13NO2","2600129004_190423_MAS011_D12.mzXML","Unknown","ICMIJSRDISNKOC-UHFFFAOYSA-N","D-64131","experimental","N/A","D-64131","2","12605688.4726562",0.00175084253985886,538,"","","","RMassBank",2021-06-27 02:55:05,384,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Benzoylindoles",251.0946046667
"296.083","5.78","Positive","M+H","1","LAPHNLUPQPQSKF","C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=C(C=C4)F)O)N=O","C16H10FN3O2","2600129004_190423_MAS011_D2.mzXML","Unknown","LAPHNLUPQPQSKF-UHFFFAOYSA-N","Pubchem_135398503","Unknown","N/A","Pubchem_135398503","2","24453149.0095215",0.00152420345605627,503,"","","","RMassBank",2021-06-27 02:55:41,385,"Inhouse","Drug",44,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Hydroxyindoles",295.0756807808
"425.217","7.43","Positive","M+","1","WONPMIMNXYCXKK","CCn1c2c(cnc(C#CC(C)(C)O)c2nc1c1c(N)non1)CO[C@H]1CCCNC1","C21H27N7O3","2600129004_190423_MAS011_D3.mzXML","Unknown","WONPMIMNXYCXKK-AWEZNQCLSA-N","GSK 690693","Unknown","N/A","GSK 690693","2","144015.040527344",0.000881175348394295,662,"","","","RMassBank",2021-06-27 02:56:37,388,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Imidazopyridines","Imidazo-[4,5-c]pyridines",425.2175137694
"316.0517","5.02","Positive","M+K","1","JEFVYQYZCAVNTP","CC(=NC1=NN(C(=O)C)C(C)(c2ccccc2)S1)O","C13H15N3O2S","2600129004_190423_MAS011_D4.mzXML","Unknown","JEFVYQYZCAVNTP-UHFFFAOYSA-N","K-858","experimental","N/A","K-858","2","676292.393066406",0.001230149169434,434,"","","","RMassBank",2021-06-27 02:58:01,391,"Inhouse","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","",277.0884734313
"319.1217","5.83","Positive","M+Na","1","UXRKUKRXVWJFER","Cc1c(CCN=C(c2ccccc2F)O)c2ccccc2[nH]1","C18H17FN2O","2600129004_190423_MAS011_D6.mzXML","Unknown","UXRKUKRXVWJFER-UHFFFAOYSA-N","CK 666","Unknown","N/A","CK 666","2","10326915.0048828",-0.00092162099557405,512,"","","","RMassBank",2021-06-27 02:58:37,393,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",296.1324673782
"331.0592","6.46","Positive","M+H","1","JYCNWQGNEJYDQS","Cc1ccc(cc1Cl)N=c1[nH]nc(c2ccc(cc2)N(=O)=O)o1","C15H11ClN4O3","2600129004_190423_MAS011_D9.mzXML","Unknown","JYCNWQGNEJYDQS-UHFFFAOYSA-N","TC-G 24","Unknown","N/A","TC-G 24","2","17720651.0170898",0.00118978925074183,558,"","","","RMassBank",2021-06-27 02:59:37,395,"Inhouse","Drug",51,"consensus","Benzenoids","Benzene and substituted derivatives","Nitrobenzenes",330.0519439502
"271.0441","5.69","Positive","M+H","1","BVQCFCYPFJOOAV","CCCCNNC(=O)c1ccc(cc1)Br","C11H15BrN2O","2600129004_190423_MAS011_E10.mzXML","Unknown","BVQCFCYPFJOOAV-UHFFFAOYSA-N","UF 010","Unknown","N/A","UF 010","2","15047785.4885254",-0.000228410279121675,495,"","","","RMassBank",2021-06-27 02:59:59,396,"Inhouse","Drug",19,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",270.036751714
"265.1547","N/A","Positive","[M+H]+","1","WAEXFXRVDQXREF","ONC(=O)CCCCCCC(=O)Nc1ccccc1","C14H20N2O3",NA,NA,"WAEXFXRVDQXREF-UHFFFAOYSA-N",NA,NA,NA,"SAHA%%CCMSLIB00000424804","2","254609409.890625",NA,NA,NA,NA,NA,NA,NA,44267,"GNPS","Drug",49,"consensus","Benzenoids","Benzene and substituted derivatives","",264.1473685187
"325.1711","N/A","Positive","[M+H]+","1","WSEQXVZVJXJVFP","CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1","C20H21FN2O",NA,NA,"WSEQXVZVJXJVFP-UHFFFAOYSA-N",NA,NA,NA,"Citalopram","2","2943",NA,NA,NA,NA,NA,NA,NA,27130,"MASSBANK_EU","Impurity",50,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylbutylamines",324.1637675066
"438.3241","7.75","Positive","M+","1","QFNJFVBKASKGEU","CCC(=C(CC)c1ccc(c(c1)CN(CC)CC)O)c1ccc(c(c1)CN(CC)CC)O","C28H42N2O2","2600129004_190423_MAS011_E2.mzXML","Unknown","QFNJFVBKASKGEU-UHFFFAOYSA-N","NSC 33994","Unknown","N/A","NSC 33994","2","6680771.09765625",0.00091551146386583,742,"","","","RMassBank",2021-06-27 03:03:22,403,"Inhouse","Drug",45,"consensus","Phenylpropanoids and polyketides","Stilbenes","",438.3246046028
"304.0944","5.2","Positive","M+Na","1","KKTZALUTXUZPSN","c1ccc2c(c1)ccc1c(=O)cc(N3CCOCC3)oc21","C17H15NO3","2600129004_190423_MAS011_E5.mzXML","Unknown","KKTZALUTXUZPSN-UHFFFAOYSA-N","NU-7026","experimental","N/A","NU-7026","2","92505.4262695312",-0.0010289870287283,445,"","","","RMassBank",2021-06-27 03:03:45,405,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Naphthopyrans","Naphthopyranones",281.105169353
"439.201","5.56","Positive","M+NH4","1","DPBKLIVPNYGQQG","CCc1c(c(C)[nH]c1C(=Nc1cc(ccc1O)S(=O)(=O)N(CC)CC)O)C(=O)C","C20H27N3O5S","2600129004_190423_MAS011_E6.mzXML","Unknown","DPBKLIVPNYGQQG-UHFFFAOYSA-N","XD 14","Unknown","N/A","XD 14","2","9728614.22729492",-0.000388681421648657,483,"","","","RMassBank",2021-06-27 03:06:35,408,"Inhouse","Drug",73,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",421.1671176828
"406.1526","5.6","Positive","M+Na","1","GTLTXEIKQVWSRF","C=C1CN(Cc2ccc(cc2)C(=O)Nc2ccccc2N)C(=O)c2ccccc12","C24H21N3O2","2600129004_190423_MAS011_E8.mzXML","Unknown","GTLTXEIKQVWSRF-UHFFFAOYSA-N","MI 192","Unknown","N/A","MI 192","2","7179894.43017578",-0.000792335648241686,491,"","","","RMassBank",2021-06-27 03:07:13,410,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","Benzylisoquinolines",383.1633529339
"354.0907","5.15","Positive","M+H","1","BMVCSXFOQPYKKC","Cc1cc2cc(ccc2n(C)c1=O)NS(=O)(=O)c1ccc(cc1)C#N","C18H15N3O3S","2600129004_190423_MAS011_E9.mzXML","Unknown","BMVCSXFOQPYKKC-UHFFFAOYSA-N","NI 42","Unknown","N/A","NI 42","2","12473159.6171875",0.0020861625822176,438,"","","","RMassBank",2021-06-27 03:07:31,411,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",353.0833880534
"263.1139","0.95","Positive","M+H","1","OMKHWTRUYNAGFG","c1c[nH]c(=N)c2c1n(cn2)[C@@H]1C=C(CO)[C@H]([C@H]1O)O","C12H14N4O3","2600129004_190423_MAS011_F11.mzXML","Unknown","OMKHWTRUYNAGFG-IEBDPFPHSA-N","3-deazaneplanocin-A","experimental","N/A","3-deazaneplanocin-A","2","16316965.7929688",0.00160991414075712,79,"","","","RMassBank",2021-06-27 03:07:54,412,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Imidazopyridines","Imidazo-[4,5-c]pyridines",262.1065663365
"136.1121","N/A","Positive","[M+H]+","1","KWTSXDURSIMDCE","CC(CC1=CC=CC=C1)N","C9H13N",NA,NA,"KWTSXDURSIMDCE-UHFFFAOYSA-N",NA,NA,NA,"%%CCMSLIB00004721845","2","222467.021299",NA,NA,NA,NA,NA,NA,NA,44317,"GNPS","Drug",32,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",135.1047754225
"284.1281","5.99","Positive","M+H","1","SPTWXRJNCFIDRQ","CCc1ccc(C=CC(=O)Nc2ccc(cc2)C(=O)C)o1","C17H17NO3","2600129004_190423_MAS011_F2.mzXML","Unknown","SPTWXRJNCFIDRQ-UHFFFAOYSA-N","Heclin","Unknown","N/A","Heclin","2","67760998.796875",0.00154469297007713,524,"","","","RMassBank",2021-06-27 03:08:39,414,"Inhouse","Drug",45,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",283.1208194172
"394.0107","6.3","Positive","M+H","1","MVWNPZYLNLATCH","COc1ccc(c(c1)OC)N1C(=O)CSC1c1cccc(c1)Br","C17H16BrNO3S","2600129004_190423_MAS011_F3.mzXML","Unknown","MVWNPZYLNLATCH-UHFFFAOYSA-N","CK 869","Unknown","N/A","CK 869","2","230546659.128906",0.000631939110278341,553,"","","","RMassBank",2021-06-27 03:09:28,415,"Inhouse","Drug",57,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",393.0034026751
"546.2588","6.16","Positive","M+Na","1","CGJVMKJGKFEHTL","C=CC(=O)N1CCC[C@H](C1)n1c2c(c(c3cccc(c3)C(=O)Nc3ccc(C(C)C)c(C)c3)n1)c(N)ncn2","C30H33N7O2","2600129004_190423_MAS011_F4.mzXML","Unknown","CGJVMKJGKFEHTL-HSZRJFAPSA-N","PF 06465469","Unknown","N/A","PF 06465469","2","14669479.2578125",-0.000629388921679039,539,"","","","RMassBank",2021-06-27 03:10:35,418,"Inhouse","Drug",11,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",523.2695493399
"408.1674","5.38","Positive","M+Na","1","UTBSBSOBZHXMHI","CCn1cnc2c(Nc3cccc(c3)Cl)[nH]c(=N[C@@H]3CCCC[C@@H]3N)nc12","C19H24ClN7","2600129004_190423_MAS011_F5.mzXML","Unknown","UTBSBSOBZHXMHI-LSDHHAIUSA-N","CGP 74514 dihydrochloride","Unknown","N/A","CGP 74514 dihydrochloride","2","1812202.125",-0.000903328567017775,473,"","","","RMassBank",2021-06-27 03:11:02,420,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",385.1781475168
"440.0274","5.77","Positive","M+H","1","YUNQZQREIHWDQT","Cc1cc(ccc1S(=O)(=O)Nc1cc2c(cc1OC)n(C)c(=O)n2C)Br","C17H18BrN3O4S","2600129004_190423_MAS011_F6.mzXML","Unknown","YUNQZQREIHWDQT-UHFFFAOYSA-N","OF 1","Unknown","N/A","OF 1","2","10587571.2575684",0.000536990994535403,497,"","","","RMassBank",2021-06-27 03:11:46,421,"Inhouse","Drug",44,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",439.0201153718
"361.0617","5.12","Positive","M+Na","1","RCKYSTKYIVULEK","Cc1nnc(c2ccc3c(c2)c(co3)c2ccc(cc2)S(=O)C)o1","C18H14N2O3S","2600129004_190423_MAS011_F8.mzXML","Unknown","RCKYSTKYIVULEK-UHFFFAOYSA-N","TCS2002","experimental","N/A","TCS2002","2","4094760.3996582",-2.21824606789561e-05,442,"","","","RMassBank",2021-06-27 03:12:17,423,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Benzofurans","Phenylbenzofurans",338.0724890161
"379.2217","5.51","Positive","M+Na","1","XHHRGYCOEVNAKV","Cc1cc(=Nc2cc(C)[nH]n2)[nH]c(c1C#N)NC(C)CCCC(C)(C)O","C19H28N6O","2600129004_190423_MAS011_F9.mzXML","Unknown","XHHRGYCOEVNAKV-UHFFFAOYSA-N","TC-A 2317 hydrochloride","Unknown","N/A","TC-A 2317 hydrochloride","2","9862332.84008789",-0.000886049647650504,484,"","","","RMassBank",2021-06-27 03:12:48,425,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","3-pyridinecarbonitriles",356.2324355521
"393.1421","4.96","Positive","M+Na","1","NETXMUIMUZJUTB","Cc1cc(cc(C)c1OCCO)c1[nH]c2cc(cc(c2c(=O)n1)OC)OC","C20H22N2O5","2600129004_190423_MAS011_G10.mzXML","DB12000","NETXMUIMUZJUTB-UHFFFAOYSA-N","apabetalone","investigational","N/A","apabetalone","2","803922.873046875",-0.000821609453989571,426,"","","","RMassBank",2021-06-27 03:13:12,427,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",370.1528478271
"579.1708","5.51","Positive","M+K","1","OHRURASPPZQGQM","CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C","C24H36N4O6S2","2600129004_190423_MAS011_G11.mzXML","DB06176","OHRURASPPZQGQM-QOJCHSLYSA-N","Pubchem_73461","approved; investigational","N/A","Pubchem_73461","2","1109296.84667969",0.00117942872793074,480,"","","","RMassBank",2021-06-27 03:23:37,431,"Inhouse","Drug",14,"consensus","Organic acids and derivatives","Peptidomimetics","Depsipeptides",540.207602289
"364.1744","3.95","Positive","M+Na","1","WLMANXWPZMOTBN","CN(C)CCCNC1=C2C(=O)N(C)C(=O)N=C2N(C)C3=CC=CC=C13","C18H23N5O2","2600129004_190423_MAS011_G12.mzXML","Unknown","WLMANXWPZMOTBN-XDJHFCHBSA-N","HLI 373","Unknown","N/A","HLI 373","2","616181.1484375",-0.000912774848189956,347,"","","","RMassBank",2021-06-27 03:24:04,433,"Inhouse","Drug",2,"consensus","","","",341.1851510085
"306.1349","N/A","Positive","[M+H]+","1","HUNXMJYCHXQEGX","CCN(C(=O)C)C1=CC=CC(=C1)C2=CC=NC3=C(C#N)C=NN23","C17H15N5O",NA,NA,"HUNXMJYCHXQEGX-UHFFFAOYSA-N",NA,NA,NA,"Zaleplon","2","392.796393",NA,NA,NA,NA,NA,NA,NA,6655,"MASSBANK_MONA","Drug",106,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",305.1276361296
"465.1909","5.33","Positive","M+Na","1","HZASIAXCPXTISQ","CC(C)([C@@H]1CNC[C@H]1N=c1c2cc(c(cc2nc(c2cc(ccc2O)F)[nH]1)OC)OC)O","C23H27FN4O4","2600129004_190423_MAS011_G5.mzXML","Unknown","HZASIAXCPXTISQ-NVXWUHKLSA-N","CCT 241533 dihydrochloride","Unknown","N/A","CCT 241533 dihydrochloride","2","1786864.49072266",-0.000670282375099262,459,"","","","RMassBank",2021-06-27 03:25:45,437,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",442.2016095759
"491.3129","5.22","Positive","M+H","1","OSXFATOLZGZLSK","CN1CCCN(CC1)c1nc2cc(c(cc2c(=NC2CCN(CC2)Cc2ccccc2)[nH]1)OC)OC","C28H38N6O2","2600129004_190423_MAS011_G6.mzXML","Unknown","OSXFATOLZGZLSK-UHFFFAOYSA-N","BIX-01294","experimental","N/A","BIX-01294","2","109773607.413086",0.000840382485042769,449,"","","","RMassBank",2021-06-27 03:26:13,438,"Inhouse","Drug",34,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",490.3056004952
"351.074","5.34","Positive","M+Na","1","IAUZTOZLTFSMIE","c1ccc(cc1)c1cc2c(c3cc(ccc3[nH]2)O)c2c1C(=NC2=O)O","C20H12N2O3","2600129004_190423_MAS011_G7.mzXML","DB04608","IAUZTOZLTFSMIE-UHFFFAOYSA-N","PD-407824","experimental","N/A","PD-407824","2","125669.985351562",-0.000905248662984744,460,"","","","RMassBank",2021-06-27 03:26:35,440,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",328.0847682619
"537.169","6.65","Positive","M+NH4","1","NSMJEHGOMXSLCW","COC(=O)C(Cc1ccc(cc1)OCCn1c2ccc(cc2sc1=O)C(=O)c1ccccc1)C(=O)OC","C28H25NO7S","2600129004_190423_MAS011_G8.mzXML","Unknown","NSMJEHGOMXSLCW-UHFFFAOYSA-N","S26948","experimental","N/A","S26948","2","63447835.1074219",-0.000305880110678995,579,"","","","RMassBank",2021-06-27 03:28:20,444,"Inhouse","Drug",38,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",519.1351488524
"277.1335","5.11","Positive","M+H","1","CYVVJSKZRBZHAV","C1C/C(=C\c2ccncc2)/C(=O)/C(=C/c2ccncc2)/C1","C18H16N2O","2600129004_190423_MAS011_G9.mzXML","Unknown","CYVVJSKZRBZHAV-UNZYHPAISA-N","SC 66","Unknown","N/A","SC 66","2","222678305.84375",0.0015804319757316,439,"","","","RMassBank",2021-06-27 03:28:52,445,"Inhouse","Drug",56,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","",276.1262391461
"293.0954","4.88","Positive","M+H","1","PSKVISJISBFCKP","CCOC(=O)C1C(=NC(=NC1c1cccc(c1)O)S)C","C14H16N2O3S","2600129004_190423_MAS011_H1.mzXML","Unknown","PSKVISJISBFCKP-UHFFFAOYSA-N","Monastrol","Unknown","N/A","Monastrol","2","19662443.1652832",0.00253770832464269,418,"","","","RMassBank",2021-06-27 03:29:32,446,"Inhouse","Drug",62,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",292.0881390803
"394.1308","4.99","Positive","M+Na","1","WJRRGYBTGDJBFX","CC(C)n1c(C)ncc1c1ccnc(Nc2ccc(cc2)S(=O)(=O)C)n1","C18H21N5O2S","2600129004_190423_MAS011_H10.mzXML","Unknown","WJRRGYBTGDJBFX-UHFFFAOYSA-N","AZD5438","experimental","N/A","AZD5438","2","2141017.19726562",-5.63500524337672e-05,430,"","","","RMassBank",2021-06-27 03:30:00,448,"Inhouse","Drug",2,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonyl compounds",371.1415716343
"363.2166","N/A","Positive","[M+H]+","1","JYGXADMDTFJGBT","CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO","C21H30O5",NA,NA,"JYGXADMDTFJGBT-UHFFFAOYSA-N",NA,NA,NA,"MLS001074333-01!%%CCMSLIB00000085976","2","644832",NA,NA,NA,NA,NA,NA,NA,46628,"GNPS","Impurity",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",362.2093000735
"553.2082","5.45","Positive","M+Na","1","LUJZZYWHBDHDQX","Cc1c(cn2c1c(=Nc1ccc3c(c1)cnn3Cc1cccc(c1)F)nc[nH]2)N=C(O)OC[C@@H]1COCCN1","C27H27FN8O3","2600129004_190423_MAS011_H12.mzXML","DB12318","LUJZZYWHBDHDQX-QFIPXVFZSA-N","BMS-599626","investigational","N/A","BMS-599626","2","6796386.00927734",-0.000597440920548912,480,"","","","RMassBank",2021-06-27 03:32:56,452,"Inhouse","Drug",31,"consensus","Organoheterocyclic compounds","Benzopyrazoles","Indazoles",530.2189909746
"365.2111","5.99","Positive","M+H","1","FOUVTBKPJRMLPE","CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)/C=C/c1ccc(cc1)C(=O)O","C24H28O3","2600129004_190423_MAS011_H3.mzXML","Unknown","FOUVTBKPJRMLPE-FMIVXFBMSA-N","CH55","experimental","N/A","CH55","2","13086874.6694336",0.00121297158162252,519,"","","","RMassBank",2021-06-27 03:33:15,453,"Inhouse","Drug",19,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","Chalcones and dihydrochalcones",364.2038207651
"394.0832","5.07","Positive","M+Na","1","URCVCIZFVQDVPM","COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O","C18H17N3O4S","2600129004_190423_MAS011_H5.mzXML","DB12254","URCVCIZFVQDVPM-UHFFFAOYSA-N","ABT-751","investigational","N/A","ABT-751","2","3182679.10644531",-3.96090463945813e-05,439,"","","","RMassBank",2021-06-27 03:34:01,455,"Inhouse","Drug",23,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",371.0939527397
"298.1146","N/A","Positive","[M+H]+","1","IXOXBSCIXZEQEQ","N1C(=NC2=C(C=1OC)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N","C11H15N5O5",NA,NA,"IXOXBSCIXZEQEQ-UHTZMRCNSA-N",NA,NA,NA,"Nelarabine%%CCMSLIB00000078051","2","65784",NA,NA,NA,NA,NA,NA,NA,45670,"GNPS","Drug",136,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",297.107294618
"425.2534","N/A","Positive","[M+H]+","1","TUZYXOIXSAXUGO","CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O","C23H36O7",NA,NA,"TUZYXOIXSAXUGO-PZAWKZKUSA-N",NA,NA,NA,"Pravastatin","2","580.952383",NA,NA,NA,NA,NA,NA,NA,6538,"MASSBANK_MONA","Impurity",8,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Medium-chain hydroxy acids and derivatives",424.2460795103
"361.2349","5.09","Positive","M+Na","1","NOFOAYPPHIUXJR","C[C@]1(CO)[C@@H]2CC[C@H]3C[C@@H]4C[C@]3(CC[C@@]4(CO)O)[C@@]2(C)CC[C@H]1O","C20H34O4","2600129005_190420_MAS011_A1.mzXML","Unknown","NOFOAYPPHIUXJR-APNQCZIXSA-N","aphidicolin","experimental","N/A","aphidicolin","2","412814.735351562",-0.000862898952782624,434,"","","","RMassBank",2021-06-27 03:34:57,458,"Inhouse","Drug",7,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",338.2456855798
"548.3645","4.92","Positive","M+2H","2","RNAMYOYQYRYFQY","CC(C)N1CCC(CC1)N=c1c2cc(c(cc2nc([nH]1)N1CCC(CC1)(F)F)OCCCN1CCCC1)OC","C29H44F2N6O2","2600129005_190420_MAS011_A10.mzXML","Unknown","RNAMYOYQYRYFQY-UHFFFAOYSA-N","UNC0642","experimental","N/A","UNC0642","2","35278234.0153809",1000002.00408618,443,"","","","RMassBank",2021-06-27 03:35:49,460,"Inhouse","Drug",24,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",546.3493570878
"308.1832","5.33","Positive","M+Na","1","NEHSERYKENINRH","C(CCCCC(=O)N(CCC(=O)O)O)CCCC1CC1","C15H27NO4","2600129005_190420_MAS011_A11.mzXML","Unknown","NEHSERYKENINRH-UHFFFAOYSA-N","TC-E 5002","Unknown","N/A","TC-E 5002","2","2026344.69360352",-0.00102604302387346,457,"","","","RMassBank",2021-06-27 03:36:19,462,"Inhouse","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",285.1939843603
"327.0128","5.79","Positive","M+H","1","QQUXFYAWXPMDOE","c1ccc2c(c1)c1c(CC(=N2)O)c2cc(ccc2[nH]1)Br","C16H11BrN2O","2600129005_190420_MAS011_A12.mzXML","Unknown","QQUXFYAWXPMDOE-UHFFFAOYSA-N","kenpaullone","experimental","N/A","kenpaullone","2","5467936.17651367",-0.000188094317635929,499,"","","","RMassBank",2021-06-27 03:36:38,463,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Benzazepines","",326.0054515856
"349.1911","4.57","Positive","M+H","1","PWACSDKDOHSSQD","Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1cccc(/C=C/C(=O)O)n1","C22H24N2O2","2600129005_190420_MAS011_A2.mzXML","DB09488","PWACSDKDOHSSQD-IUTFFREVSA-N","acrivastine","approved","N/A","acrivastine","2","76263313.2050781",0.00124599619921245,408,"","","","RMassBank",2021-06-27 03:36:56,464,"Inhouse","Drug",18,"consensus","Benzenoids","Benzene and substituted derivatives","Styrenes",348.183754025
"399.1955","6.02","Positive","M+H","1","YSGDXEKQTNMRQN","c1cc(ccc1c1ccc2cc(c(cc2c1)O)C12CC3CC(CC(C3)C2)C1)C(=O)O","C27H26O3","2600129005_190420_MAS011_A3.mzXML","Unknown","YSGDXEKQTNMRQN-UHFFFAOYSA-N","CD 1530","Unknown","N/A","CD 1530","2","3129535.82592773",0.00111020984780564,521,"","","","RMassBank",2021-06-27 03:37:09,465,"Inhouse","Drug",6,"consensus","Benzenoids","Naphthalenes","Phenylnaphthalenes",398.1881707009
"375.2166","N/A","Positive","[M+H]+","1","VHRSUDSXCMQTMA","C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14","C22H30O5",NA,NA,"VHRSUDSXCMQTMA-PJHHCJLFSA-N",NA,NA,NA,"MLS001148159-01!METHYLPREDNISOLONE%%CCMSLIB00000085960","2","883992",NA,NA,NA,NA,NA,NA,NA,46626,"GNPS","Impurity",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",374.2093000735
"276.1194","6.02","Positive","M+H","1","FEABGXGNJUOXAX","c1ccc(cc1)COc1c(cc(cc1F)F)[C@@H]1C[C@H]1N","C16H15F2NO","2600129005_190420_MAS011_A5.mzXML","Unknown","FEABGXGNJUOXAX-SWLSCSKDSA-N","S 2101","Unknown","N/A","S 2101","2","54721097.4960938",0.00175029579170849,522,"","","","RMassBank",2021-06-27 03:38:45,467,"Inhouse","Drug",69,"consensus","Benzenoids","Phenol ethers","",275.1121465088
"518.205","5.54","Positive","M+Na","1","QTQMRBZOBKYXCG","CN(CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc1ccccc1C(=O)c1ccccc1)c1ccccn1","C30H29N3O4","2600129005_190420_MAS011_A8.mzXML","Unknown","QTQMRBZOBKYXCG-MHZLTWQESA-N","GW 1929 hydrochloride","Unknown","N/A","GW 1929 hydrochloride","2","15003351.1982422",-0.000630656146956183,481,"","","","RMassBank",2021-06-27 03:39:35,470,"Inhouse","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",495.2157824349
"327.1955","N/A","Positive","[M+H]+","1","IHUNBGSDBOWDMA","C1=C(C(=C(C(=C1C)/C=C/C(=C/C=C/C(=C/C(O)=O)C)C)C)C)OC","C21H26O3",NA,NA,"IHUNBGSDBOWDMA-AQFIFDHZSA-N",NA,NA,NA,"Acitretin%%CCMSLIB00000078116","2","245548",NA,NA,NA,NA,NA,NA,NA,45708,"GNPS","Drug",178,"consensus","Lipids and lipid-like molecules","Prenol lipids","Retinoids",326.1881707009
"314.1055","N/A","Positive","[M+H]+","1","QWGDMFLQWFTERH","Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1","C17H16ClN3O",NA,NA,"QWGDMFLQWFTERH-UHFFFAOYSA-N",NA,NA,NA,"MLS000069371-01!AMOXAPINE14028-44-5%%CCMSLIB00000085707","2","756688",NA,NA,NA,NA,NA,NA,NA,46548,"GNPS","Drug",188,"consensus","Organoheterocyclic compounds","Benzoxazepines","Dibenzoxazepines",313.0981658613
"406.0944","4.84","Positive","M+Na","1","DZTGIRNXWSZBIM","CC1=CC(=C(C=C1O)N)N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3","C18H17N5O3S","2600129005_190420_MAS011_B11.mzXML","Unknown","DZTGIRNXWSZBIM-UHFFFAOYSA-N","Pubchem_MS436","Unknown","N/A","Pubchem_MS436","2","153730.402099609",-5.8876088010233e-05,413,"","","","RMassBank",2021-06-27 03:41:43,474,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Azobenzenes","",383.105186128
"511.268","6.36","Positive","M+Na","1","CGWBJJZOKGZCSJ","CCCOc1ccc(cc1)CCc1nc2cc(ccc2n1CCN1CCOCC1)c1c(C)noc1C","C29H36N4O3","2600129005_190420_MAS011_B2.mzXML","Unknown","CGWBJJZOKGZCSJ-UHFFFAOYSA-N","PF CBP1","Unknown","N/A","PF CBP1","2","1006160.31445312",-0.000646645803605993,562,"","","","RMassBank",2021-06-27 03:42:09,476,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Benzimidazoles","",488.2787170427
"271.0965","N/A","Positive","[M+H]+","1","NYSZJNUIVUBQMM","COc1cc(O)cc(O)c1C(=O)/C=C/c2ccccc2","C16H14O4",NA,NA,"NYSZJNUIVUBQMM-BQYQJAHWSA-N",NA,NA,NA,"""MLS000876992-01!(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one""%%CCMSLIB00000079436","2","269716",NA,NA,NA,NA,NA,NA,NA,46203,"GNPS","Drug",115,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","Chalcones and dihydrochalcones",270.0891849378
"608.2621","5.89","Positive","M+","1","TXDIRJCYNAWBOS","CC(=O)N1CCN(CC1)c1ccc(c(c1)OC)N=c1c(cnc(Nc2ccc(cc2OC)N2CCN(CC2)C(=O)C)[nH]1)Cl","C30H37ClN8O4","2600129005_190420_MAS011_B4.mzXML","Unknown","TXDIRJCYNAWBOS-UHFFFAOYSA-N","KRCA 0008","Unknown","N/A","KRCA 0008","2","4795917.08374023",0.000553035997359722,540,"","","","RMassBank",2021-06-27 03:46:45,480,"Inhouse","Drug",98,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",608.2626054277
"264.0454","6.18","Positive","M+Na","1","KRXMYBAZKJBJAB","Cc1ccc(cc1)n1c(=O)c2ccccc2s1","C14H11NOS","2600129005_190420_MAS011_B5.mzXML","Unknown","KRXMYBAZKJBJAB-UHFFFAOYSA-N","PBIT","Unknown","N/A","PBIT","2","118560.296875",6.403258433776e-06,537,"","","","RMassBank",2021-06-27 03:47:31,482,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Benzothiazoles","",241.0561106704
"383.1521","N/A","Positive","[M+H]+","1","JCCNYMKQOSZNPW","CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1","C22H23ClN2O2",NA,NA,"JCCNYMKQOSZNPW-UHFFFAOYSA-N",NA,NA,NA,"MLS001148466-01!79794-75-5%%CCMSLIB00000084980","2","2036296",NA,NA,NA,NA,NA,NA,NA,46318,"GNPS","Impurity",196,"consensus","Organoheterocyclic compounds","Benzocycloheptapyridines","",382.1447817029
"662.2232","6.24","Positive","M+K","1","ZHXNIYGJAOPMSO","Cc1cc(c(cc1Sc1cnc(NC(=O)c2ccc(cc2)CNC(C)C(C)(C)C)s1)C(=O)N1CCN(CC1)C(=O)C)OC","C32H41N5O4S2","2600129005_190420_MAS011_B8.mzXML","Unknown","ZHXNIYGJAOPMSO-UHFFFAOYSA-N","BMS 509744","Unknown","N/A","BMS 509744","2","331489.655517578",0.00102924621843571,565,"","","","RMassBank",2021-06-27 03:55:20,488,"Inhouse","Drug",20,"consensus","Benzenoids","Benzene and substituted derivatives","Toluenes",623.2599722105
"418.1196","5.34","Positive","M+Na","1","AOFVDNFTELWRHV","c1ccc(cc1)c1ccc(cc1)c1cc(nc(n1)SCCCCC(=NO)O)O","C21H21N3O3S","2600129005_190420_MAS011_B9.mzXML","Unknown","AOFVDNFTELWRHV-UHFFFAOYSA-N","MC 1742","Unknown","N/A","MC 1742","2","4449789.73608398",-3.32660493520205e-05,473,"","","","RMassBank",2021-06-27 03:56:26,490,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",395.130338246
"273.1267","N/A","Positive","[M+H]+","1","ZBMZVLHSJCTVON","CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1","C12H20N2O3S",NA,NA,"ZBMZVLHSJCTVON-UHFFFAOYSA-N",NA,NA,NA,"N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide%%CCMSLIB00000079012","2","36704",NA,NA,NA,NA,NA,NA,NA,46043,"GNPS","Drug",47,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",272.1194392087
"388.111","6.16","Positive","M+K","1","ODYAQBDIXCVKAE","c1ccc(c(c1)c1ccc(CCCC(=O)Nc2ccc(cc2)O)cc1)F","C22H20FNO2","2600129005_190420_MAS011_C11.mzXML","Unknown","ODYAQBDIXCVKAE-UHFFFAOYSA-N","CMPD-1","experimental","N/A","CMPD-1","2","215665.216064453",0.00028005072189987,542,"","","","RMassBank",2021-06-27 03:57:43,494,"Inhouse","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",349.1477830914
"352.0573","5.25","Positive","M+H","1","XOLMRFUGOINFDQ","c1cc2cc(ccc2nc1)C=C1C(=NC(=NCc2cccs2)S1)O","C18H13N3OS2","2600129005_190420_MAS011_C12.mzXML","Unknown","XOLMRFUGOINFDQ-UHFFFAOYSA-N","Ro 3306","Unknown","N/A","Ro 3306","2","56838852.918457",0.00299124826846289,447,"","","","RMassBank",2021-06-27 03:58:05,495,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","",351.049979435
"510.2014","5.46","Positive","M+K","1","IZNAFSDUTMZGSF","CN(C)CC(=O)N1CCC[C@H](C1)n1c2c(c(c3ccc(cc3)Oc3ccccc3)n1)c(N)ncn2","C26H29N7O2","2600129005_190420_MAS011_C2.mzXML","Unknown","IZNAFSDUTMZGSF-LJQANCHMSA-N","CHMFL-FLT3-122","Unknown","N/A","CHMFL-FLT3-122","2","446054.517089844",0.000110918445935352,490,"","","","RMassBank",2021-06-27 03:59:01,500,"Inhouse","Drug",2,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",471.2382492115
"354.1812","4.02","Positive","M+H","1","BJFSUDWKXGMUKA","CN(C)Cc1cc(c(cc1OC)c1cn(C)c(=O)c2cnccc12)OC","C20H23N3O3","2600129005_190420_MAS011_C4.mzXML","Unknown","BJFSUDWKXGMUKA-UHFFFAOYSA-N","BI 9564","Unknown","N/A","BI 9564","2","145041189.325195",0.00120811237304626,351,"","","","RMassBank",2021-06-27 03:59:40,501,"Inhouse","Drug",47,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",353.1739176202
"242.0924","N/A","Positive","[M+H]+","1","QNUKRWAIZMBVCU","COc1ccc2NC(=O)/C(=C\c3c[nH]cn3)/c2c1","C13H11N3O2",NA,NA,"QNUKRWAIZMBVCU-NYYWCZLTSA-N",NA,NA,NA,"MLS001074893-01!SU%%CCMSLIB00000085516","2","379612",NA,NA,NA,NA,NA,NA,NA,46490,"GNPS","Drug",172,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",241.0851026129
"270.2428","5.79","Positive","M+H","1","PWWKJRFUJIFGGD","CCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1","C16H31NO2","2600129005_190420_MAS011_C7.mzXML","Unknown","PWWKJRFUJIFGGD-UHFFFAOYSA-N","TMPH","experimental","N/A","TMPH","2","166891694.651367",0.00162665132306892,498,"","","","RMassBank",2021-06-27 04:00:21,504,"Inhouse","Drug",19,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",269.2354552445
"594.2089","5.2","Positive","M+K","1","DJOVLOYCGXNVPI","CN1CCN(CC1)c1ccc(cc1N=C(c1cnc(cc1C(F)(F)F)O)O)c1cccc(c1)CN1CCOCC1","C29H32F3N5O3","2600129005_190420_MAS011_C8.mzXML","Unknown","DJOVLOYCGXNVPI-UHFFFAOYSA-N","OICR 9429","Unknown","N/A","OICR 9429","2","594633.572509766",0.000209675037459715,450,"","","","RMassBank",2021-06-27 04:08:00,508,"Inhouse","Drug",26,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",555.2457005195
"429.1446","5.19","Positive","M+Na","1","IIXWYSCJSQVBQM","C[C@@H]1c2cc(ccc2C(=O)N(C)Cc2c(c3cc(c(N)nc3)O1)c(C#N)n(C)n2)F","C21H19FN6O2","2600129005_190420_MAS011_C9.mzXML","DB12130","IIXWYSCJSQVBQM-LLVKDONJSA-N","lorlatinib","approved; investigational","N/A","lorlatinib","2","102370.075683594",-0.000739166383263287,452,"","","","RMassBank",2021-06-27 04:09:02,510,"Inhouse","Drug",6,"consensus","Phenylpropanoids and polyketides","Macrolactams","",406.1553280853
"406.0832","5.26","Positive","M+Na","1","UEMQPCYDWCSVCU","Cc1cc2cc(ccc2n(C)c1=O)NS(=O)(=O)c1ccc(cc1OC)C#N","C19H17N3O4S","2600129005_190420_MAS011_D1.mzXML","Unknown","UEMQPCYDWCSVCU-UHFFFAOYSA-N","NI 57","Unknown","N/A","NI 57","2","80387.9995117187",-3.84385755172326e-05,450,"","","","RMassBank",2021-06-27 04:09:33,512,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",383.0939527397
"468.148","6.13","Positive","M+2H","2","IZPMWFSVTDOCDI","c1ccc(cc1)CC1=NN(c2ccc(cc2)C(=O)O)C(=O)/C/1=C\c1ccc(c2ccccc2F)o1","C28H19FN2O4","2600129005_190420_MAS011_D11.mzXML","Unknown","IZPMWFSVTDOCDI-QJOMJCCJSA-N","GS 143","Unknown","N/A","GS 143","2","49938755.6557617",1000002.34748008,542,"","","","RMassBank",2021-06-27 04:12:53,514,"Inhouse","Drug",105,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",466.1328613087
"365.1254","4.49","Positive","M+Na","1","FKMJXALNHKIDOD","Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)OC","C14H22N4O4S","2600129005_190420_MAS011_D12.mzXML","Unknown","FKMJXALNHKIDOD-LBPRGKRZSA-N","TAME","experimental","N/A","TAME","2","7344419.82885742",-5.83614113657102e-05,385,"","","","RMassBank",2021-06-27 04:14:42,516,"Inhouse","Drug",42,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",342.1361519054
"656.1168","6.14","Positive","M+Na","1","HHJSKDRCUMVWKF","Cc1cc(=Nc2c(c(nc(n2)Sc2ccc(cc2F)S(=O)(=O)Cc2cccc(c2F)N(=O)=O)N2CCOCC2)OC)[nH][nH]1","C26H25F2N7O6S2","2600129005_190420_MAS011_D2.mzXML","Unknown","HHJSKDRCUMVWKF-UHFFFAOYSA-N","Centrinone","Unknown","N/A","Centrinone","2","22584873.8498535",0.000470328996816375,542,"","","","RMassBank",2021-06-27 04:36:12,519,"Inhouse","Drug",199,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",633.1275553515
"440.2169","5.75","Positive","M+Na","1","LWANFAFTTOKZAX","CC[C@H](CO)N=c1[nH]c(c2c(n1)n(cn2)C(C)C)Nc1cccc(c1)c1ccccn1","C23H27N7O","2600129005_190420_MAS011_D3.mzXML","Unknown","LWANFAFTTOKZAX-QGZVFWFLSA-N","DRF053-(R)","experimental","N/A","DRF053-(R)","2","15316514.2990723",-0.000774866219576604,510,"","","","RMassBank",2021-06-27 04:36:47,521,"Inhouse","Drug",15,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",417.2276845252
"279.1366","6.07","Positive","M+","1","SNHCRNMVYDHVDT","Cc1nc2ccccc2c(n1)N(C)c1ccc(cc1)OC","C17H17N3O","2600129005_190420_MAS011_D4.mzXML","DB05585","SNHCRNMVYDHVDT-UHFFFAOYSA-N","verubulin","investigational","N/A","verubulin","2","19644084.4375",0.00143546463829688,543,"","","","RMassBank",2021-06-27 04:37:13,523,"Inhouse","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",279.1371381834
"376.1624","6.39","Positive","M+H","1","SRQYLNYQAPCPIR","CCCc1cc2c(ncnc2s1)N1CCN(CC1)C1=NCC(C)(C)S1","C18H25N5S2","2600129005_190420_MAS011_D5.mzXML","Unknown","SRQYLNYQAPCPIR-UHFFFAOYSA-N","MI 2 dihydrochloride","Unknown","N/A","MI 2 dihydrochloride","2","1195080490.08594",0.00277430885608106,557,"","","","RMassBank",2021-06-27 04:37:44,524,"Inhouse","Drug",43,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",375.1551132085
"371.1965","5.24","Positive","M+NH4","1","CBPJQFCAFFNICX","CC(C)C[C@H](C(=O)O)N=C(O)OCC1c2ccccc2c2ccccc12","C21H23NO4","2600129005_190420_MAS011_D6.mzXML","Unknown","CBPJQFCAFFNICX-LJQANCHMSA-N","NPC-15199","experimental","N/A","NPC-15199","2","485139.045898438",-0.00126027369987236,449,"","","","RMassBank",2021-06-27 04:38:13,527,"Inhouse","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",353.1626842319
"341.1648","7.18","Positive","M+H","1","WEENRMPCSWFMTE","Cc1ccc2ccc(C(c3ccccc3)Nc3ccccc3)c(c2n1)O","C23H20N2O","2600129005_190420_MAS011_D7.mzXML","Unknown","WEENRMPCSWFMTE-UHFFFAOYSA-N","NSC 66811","Unknown","N/A","NSC 66811","2","6690611.50976562",0.00128263715746966,668,"","","","RMassBank",2021-06-27 04:38:28,528,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","8-hydroxyquinolines",340.1575392745
"539.2072","6.32","Positive","M+Na","1","PGXYIBJJCLWJST","CC(C)[C@H](c1c(Cc2ccccc2)c(=O)c2ccc(cc2o1)Cl)N(CCCN)C(=O)c1ccc(C)cc1","C31H33ClN2O3","2600129005_190420_MAS011_D8.mzXML","Unknown","PGXYIBJJCLWJST-MUUNZHRXSA-N","SB-743921","experimental","N/A","SB-743921","2","4239612.33544922",-0.00064893276631554,561,"","","","RMassBank",2021-06-27 04:40:44,531,"Inhouse","Drug",12,"consensus","Phenylpropanoids and polyketides","Homoisoflavonoids","Homoisoflavones",516.217946646
"503.244","N/A","Positive","[M+H]+","1","ILKJAFIWWBXGDU","CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]2C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C","C28H35FO7",NA,NA,"ILKJAFIWWBXGDU-MOGDOJJUSA-N",NA,NA,NA,"MLS001333715-01!%%CCMSLIB00000085280","2","1316244",NA,NA,NA,NA,NA,NA,NA,46421,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",502.2366576782
"440.2057","6.42","Positive","M+Na","1","WBKCKEHGXNWYMO","CCOC(=O)CCNc1cc(nc(c2ccccn2)n1)N1CCc2ccccc2CC1","C24H27N5O2","2600129005_190420_MAS011_E10.mzXML","Unknown","WBKCKEHGXNWYMO-UHFFFAOYSA-N","GSK-J4","experimental","N/A","GSK-J4","2","14436914.692627",-0.000756031060586121,589,"","","","RMassBank",2021-06-27 04:44:07,534,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",417.2164511369
"413.1197","N/A","Positive","[M+H]+","1","MVWVFYHBGMAFLY","ClC1=CC2=C(CC(=O)N2)C=C1CCN1CCN(CC1)C1=NSC2=C1C=CC=C2","C21H21ClN4OS",NA,NA,"MVWVFYHBGMAFLY-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM852903%%CCMSLIB00000841862","2","164241416.203125",NA,NA,NA,NA,NA,NA,NA,42906,"GNPS","Drug",21,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",412.112435717
"358.1775","4.65","Positive","M+H","1","RRZVGDGTWNQAPW","Cn1cc(CCn2cnc(c3cnn(C)c3)c2c2ccc(cc2)C#N)cn1","C20H19N7","2600129005_190420_MAS011_E2.mzXML","Unknown","RRZVGDGTWNQAPW-UHFFFAOYSA-N","BAZ2-ICR","Unknown","N/A","BAZ2-ICR","2","225986559.011719",0.00115526741118353,394,"","","","RMassBank",2021-06-27 04:45:13,536,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",357.1701696463
"561.2084","5.55","Positive","M+Na","1","GXEGTVQATHKFDH","CC(C)(c1cc(cc(c1)C(F)(F)F)C(=N[C@@H]1CCc2ccc(cc2C1)Oc1ccnc2c1CCC(=N2)O)O)N","C29H29F3N4O3","2600129005_190420_MAS011_E3.mzXML","Unknown","GXEGTVQATHKFDH-OAQYLSRUSA-N","ML 786 dihydrochloride","Unknown","N/A","ML 786 dihydrochloride","2","24421954.1140137",-0.000480943026581568,484,"","","","RMassBank",2021-06-27 04:46:54,539,"Inhouse","Drug",37,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",538.219151418
"443.1324","5.61","Positive","M+Na","1","LLXISKGBWFTGEI","CN(C(=O)N1[C@](CCCN)(c2ccccc2)SC(=N1)c1cc(ccc1F)F)OC","C20H22F2N4O2S","2600129005_190420_MAS011_E4.mzXML","DB06040","LLXISKGBWFTGEI-FQEVSTJZSA-N","filanesib","investigational","N/A","filanesib","2","58520288.0922852",5.16567718175047e-05,484,"","","","RMassBank",2021-06-27 04:51:55,541,"Inhouse","Drug",199,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylbutylamines",420.1431290612
"354.1125","7.27","Positive","M+H","1","SVICLWPFAQYZLX","COc1ccc(cc1)c1cnc(c2cccc3c2c2ccccc2C3=O)o1","C23H15NO3","2600129005_190420_MAS011_E5.mzXML","Unknown","SVICLWPFAQYZLX-UHFFFAOYSA-N","UA 62784","Unknown","N/A","UA 62784","2","105941520.041016",0.00123997537126614,630,"","","","RMassBank",2021-06-27 04:52:35,542,"Inhouse","Drug",63,"consensus","Benzenoids","Fluorenes","",353.105169353
"288.0801","5.79","Positive","M+H","1","SRFABRWQVPCPRG","Cc1ccc(cc1)S(=O)(=O)n1c2ccccc2[nH]c1=N","C14H13N3O2S","2600129005_190420_MAS011_E6.mzXML","Unknown","SRFABRWQVPCPRG-UHFFFAOYSA-N","ML130","experimental","N/A","ML130","2","18427374.4433594",0.00257216892953907,500,"","","","RMassBank",2021-06-27 04:52:55,543,"Inhouse","Drug",18,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",287.0728233671
"360.1565","N/A","Positive","[M+H]+","1","GAGWJHPBXLXJQN","N1=C(C(=CN(C1=O)[C@@H]2O[C@@H]([C@H]([C@@H]2O)O)C)F)NC(OCCCCC)=O","C15H22FN3O6",NA,NA,"GAGWJHPBXLXJQN-GMTLJSCSSA-N",NA,NA,NA,"Capecitabine%%CCMSLIB00000078029","2","620168",NA,NA,NA,NA,NA,NA,NA,45656,"GNPS","Drug",140,"consensus","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides","",359.1492396544
"394.1186","6.46","Positive","M+H","1","OTPNDVKVEAIXTI","c1ccc2c(c1)c1c3c(c4c5ccccc5n5C6CCC(n2c1c45)O6)C(=O)N=C3O","C24H15N3O3","2600129005_190420_MAS011_E8.mzXML","DB08683","OTPNDVKVEAIXTI-UHFFFAOYSA-N","SB-218078","experimental","N/A","SB-218078","2","24306604.2563477",0.00108772005862723,555,"","","","RMassBank",2021-06-27 04:54:22,547,"Inhouse","Drug",27,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",393.1113173634
"453.2083","N/A","Positive","[M+H]+","1","FEBLZLNTKCEFIT","CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","C24H30F2O6",NA,NA,"FEBLZLNTKCEFIT-VSXGLTOVSA-N",NA,NA,NA,"MLS001076276-01!%%CCMSLIB00000085210","2","385192",NA,NA,NA,NA,NA,NA,NA,46393,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",452.2010210956
"481.1291","5.38","Positive","M+K","1","XNPRQBVQOJZMMA","COc1ccc(CCNCc2ccc(c(c2)OC)OCc2ccc(Cl)nc2)cc1OC","C24H27ClN2O4","2600129005_190420_MAS011_F10.mzXML","Unknown","XNPRQBVQOJZMMA-UHFFFAOYSA-N","SBE 13 hydrochloride","Unknown","N/A","SBE 13 hydrochloride","2","98214.4387207031",0.000100993104511172,486,"","","","RMassBank",2021-06-27 04:58:25,551,"Inhouse","Drug",4,"consensus","Alkaloids and derivatives","Amaryllidaceae alkaloids","Norbelladine-type amaryllidaceae alkaloids",442.1659110755
"423.1791","5.16","Positive","M+Na","1","SKZQZGSPYYHTQG","c1ccc(cc1)c1cnn2cc(cnc12)c1ccc(cc1)OCCN1CCOCC1","C24H24N4O2","2600129005_190420_MAS011_F12.mzXML","Unknown","SKZQZGSPYYHTQG-UHFFFAOYSA-N","DMH4","Unknown","N/A","DMH4","2","14345537.9025879",-0.000773453133936573,444,"","","","RMassBank",2021-06-27 04:59:24,553,"Inhouse","Drug",34,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",400.1899020354
"493.928","5.78","Positive","M+H","1","XVOOCQSWCCRVDY","Cc1c(c2csc(n2)Nc2c(cc(cc2Br)OC)Br)n2cccnc2n1","C17H13Br2N5OS","2600129005_190420_MAS011_F2.mzXML","Unknown","XVOOCQSWCCRVDY-UHFFFAOYSA-N","PTC-209","experimental","N/A","PTC-209","2","51519960.5371094",-0.00054119067848675,521,"","","","RMassBank",2021-06-27 04:59:48,554,"Inhouse","Drug",15,"consensus","Organoheterocyclic compounds","Imidazo[1,2-a]pyrimidines","",492.9207319554
"304.0607","N/A","Positive","[M+H]+","1","WDDPHFBMKLOVOX","N1=C(N=C2C(=C1N)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl","C10H11ClFN5O3",NA,NA,"WDDPHFBMKLOVOX-AYQXTPAHSA-N",NA,NA,NA,"Clofarabine%%CCMSLIB00000078054","2","309776",NA,NA,NA,NA,NA,NA,NA,45672,"GNPS","Drug",145,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","Purine 2'-deoxyribonucleosides",303.0534211554
"779.4014","N/A","Positive","[M+H]+","1","GBABOYUKABKIAF","CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC","C45H54N4O8",NA,NA,"GBABOYUKABKIAF-JKVZWNDSSA-N",NA,NA,NA,"vinorelbine??tartrate%%CCMSLIB00000079271","2","108448",NA,NA,NA,NA,NA,NA,NA,46192,"GNPS","Impurity",185,"consensus","Alkaloids and derivatives","Vinca alkaloids","",778.394140731
"521.2301","N/A","Positive","[M+H]+","1","KUVIULQEHSCUHY","CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C","C28H37ClO7",NA,NA,"KUVIULQEHSCUHY-XYWKZLDCSA-N",NA,NA,NA,"MLS002154034-01!Beclomethasone%%CCMSLIB00000085110","2","858704",NA,NA,NA,NA,NA,NA,NA,46357,"GNPS","Impurity",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",520.2227572524
"495.2553","6.42","Positive","M+H","1","JWRMHDSINXPDHB","C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)COC(=O)C(C)(C)C)O)O)F)F","C27H36F2O6","2600129005_190420_MAS011_F7.mzXML","Unknown","JWRMHDSINXPDHB-OJAGFMMFSA-N","Flumethasone pivalate","Unknown","N/A","Flumethasone pivalate","2","15120278.2050781",0.00096089984876135,554,"","","","RMassBank",2021-06-27 05:10:21,559,"Inhouse","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",494.2479712882
"519.2653","7.74","Positive","M+K","1","DQZMLPMCOMRJOR","CC(C)C(=O)SCCCCC[C@@H](C(=NC12CC3CC(CC(C3)C2)C1)O)N=C(O)OC(C)(C)C","C26H44N2O4S","2600129005_190420_MAS011_F8.mzXML","Unknown","DQZMLPMCOMRJOR-MOVGKWKRSA-N","TCS HDAC6 20b","Unknown","N/A","TCS HDAC6 20b","2","724219.063232422",0.000745073098544507,706,"","","","RMassBank",2021-06-27 05:11:56,562,"Inhouse","Drug",18,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",480.3021546012
"331.1553","5.4","Positive","M+H","1","XRYJULCDUUATMC","C[C@H](c1ccccc1)N=c1c2cc(c3ccc(cc3)O)[nH]c2[nH]cn1","C20H18N4O","2600129005_190420_MAS011_F9.mzXML","Unknown","XRYJULCDUUATMC-CYBMUJFWSA-N","PKI-166","experimental","N/A","PKI-166","2","98683211.7177734",0.00129060494746131,466,"","","","RMassBank",2021-06-27 05:12:12,563,"Inhouse","Drug",12,"consensus","Organoheterocyclic compounds","Pyrroles","Substituted pyrroles",330.1480372207
"385.0883","5.85","Positive","M+Na","1","VQPBIJGXSXEOCU","COc1ccc2c(ccnc2c1)N=C(Nc1cccc(C(F)(F)F)n1)O","C17H13F3N4O2","2600129005_190420_MAS011_G10.mzXML","Unknown","VQPBIJGXSXEOCU-UHFFFAOYSA-N","A 1070722","Unknown","N/A","A 1070722","2","5880759.28149414",-0.000691294133523737,528,"","","","RMassBank",2021-06-27 05:13:22,565,"Inhouse","Drug",39,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","",362.0990362823
"472.321","N/A","Positive","[M+H]+","1","GUGOEEXESWIERI","CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4","C32H41NO2",NA,NA,"GUGOEEXESWIERI-UHFFFAOYSA-N",NA,NA,NA,"MLS001148415-01!%%CCMSLIB00000085072","2","1808028",NA,NA,NA,NA,NA,NA,NA,46349,"GNPS","Drug",197,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",471.3137055655
"531.3204","7.7","Positive","M+","1","HCDQWCDANVEBQR","Cc1c(c(C)on1)c1ccc2c(c1)nc(CCc1ccc(cc1)OCCCN(C)C)n2CCN1CCOCC1","C31H41N5O3","2600129005_190420_MAS011_G2.mzXML","Unknown","HCDQWCDANVEBQR-UHFFFAOYSA-N","ISOX DUAL","Unknown","N/A","ISOX DUAL","2","3241748.97851562",0.000722145613523737,702,"","","","RMassBank",2021-06-27 05:14:54,571,"Inhouse","Drug",47,"consensus","Organoheterocyclic compounds","Benzimidazoles","",531.3209162084
"389.0083","6.05","Positive","M+H","1","SHKDXDWJERWCHI","Cc1ccccc1Sc1ccc(cc1N(=O)=O)C=C1C(=NC(=S)S1)O","C17H12N2O3S3","2600129005_190420_MAS011_G4.mzXML","Unknown","SHKDXDWJERWCHI-UHFFFAOYSA-N","AM-TS23","Unknown","N/A","AM-TS23","2","2641446.03173828",0.00350684252461582,524,"","","","RMassBank",2021-06-27 05:15:50,572,"Inhouse","Drug",96,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",388.0009803319
"692.3706","6.13","Positive","M+Na","1","RZKSQRIPRKWVBU","CCC(CC)(C(=N[C@@H](CCCNC(=N)N)C(=NC1(CCCC1)C(=NC(c1ccc(cc1)F)c1ccc(cc1)F)O)O)O)N=C(C(C)C)O","C35H49F2N7O4","2600129005_190420_MAS011_G5.mzXML","Unknown","RZKSQRIPRKWVBU-MHZLTWQESA-N","MM-102","experimental","N/A","MM-102","2","8510514.94335938",-0.000447172747145962,541,"","","","RMassBank",2021-06-27 05:26:45,575,"Inhouse","Drug",153,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",669.3813854977
"539.2184","6.43","Positive","M+Na","1","QJZRFPJCWMNVAV","CC(C)[C@H](c1nc2cc(ccc2c(=O)n1Cc1ccccc1)Cl)N(CCCN)C(=O)c1ccc(C)cc1","C30H33ClN4O2","2600129005_190420_MAS011_G6.mzXML","DB06188","QJZRFPJCWMNVAV-HHHXNRCGSA-N","ispinesib","investigational","N/A","ispinesib","2","2267836.85400391",-0.000664311986589973,560,"","","","RMassBank",2021-06-27 05:29:31,578,"Inhouse","Drug",34,"consensus","Benzenoids","Benzene and substituted derivatives","Toluenes",516.2291800343
"358.1034","N/A","Positive","[M+H]+","1","IPOKCKJONYRRHP","OC(=O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(c2)C(=O)O)cc1","C17H15N3O6",NA,NA,"IPOKCKJONYRRHP-UHFFFAOYSA-N",NA,NA,NA,"BALSALAZIDE%%CCMSLIB00000079084","2","79112",NA,NA,NA,NA,NA,NA,NA,46089,"GNPS","Drug",106,"consensus","Organoheterocyclic compounds","Azobenzenes","",357.0960612297
"418.1584","5.46","Positive","M+H","1","ZCWXCBKGPJOAFQ","c1cc(cc(c1)c1cc2c(c(=Nc3cccc(c3)O)cc[nH]2)s1)CN1CCOCC1","C24H23N3O2S","2600129005_190420_MAS011_G8.mzXML","Unknown","ZCWXCBKGPJOAFQ-UHFFFAOYSA-N","LCB 03-0110 dihydrochloride","Unknown","N/A","LCB 03-0110 dihydrochloride","2","269520644.179688",0.00176964231659746,470,"","","","RMassBank",2021-06-27 05:30:10,580,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Thienopyridines","",417.1510736881
"299.1026","N/A","Positive","[M+H]+","1","SGRYPYWGNKJSDL","CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(=O)O","C16H14N2O4",NA,NA,"SGRYPYWGNKJSDL-UHFFFAOYSA-N",NA,NA,NA,"AMLEXANOX%%CCMSLIB00000078918","2","339408",NA,NA,NA,NA,NA,NA,NA,45970,"GNPS","Drug",176,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",298.0953329482
"424.9859","6.46","Positive","M+H","1","XUBJEDZHBUPBKL","CN(C)CC(Cn1c2ccc(cc2c2cc(ccc12)Br)Br)O","C17H18Br2N2O","2600129005_190420_MAS011_H1.mzXML","DB01731","XUBJEDZHBUPBKL-UHFFFAOYSA-N","Wiskostatin","experimental","N/A","Wiskostatin","2","95682759.9765625",-0.00132288933089278,589,"","","","RMassBank",2021-06-27 05:30:54,582,"Inhouse","Drug",21,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",423.9785644103
"338.1751","N/A","Positive","[M+H]+","1","JBIMVDZLSHOPLA","CN(C)CC/C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13","C21H23NO3",NA,NA,"JBIMVDZLSHOPLA-QGMBQPNBSA-N",NA,NA,NA,"OLOPATADINE%%CCMSLIB00000079092","2","1066276",NA,NA,NA,NA,NA,NA,NA,46090,"GNPS","Impurity",180,"consensus","Organoheterocyclic compounds","Benzoxepines","Dibenzoxepines",337.1677696098
"551.1622","6.43","Positive","M+K","1","ZMELOYOKMZBMRB","C[C@H]1CN([C@H](C)CN1Cc1ccc(cc1)F)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C","C27H30ClFN4O3","2600129005_190420_MAS011_H12.mzXML","DB05412","ZMELOYOKMZBMRB-DLBZAZTESA-N","talmapimod","investigational","N/A","talmapimod","2","74256.4077148437",0.000108843841379811,597,"","","","RMassBank",2021-06-27 05:34:38,587,"Inhouse","Drug",15,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",512.1990227601
"393.1323","4.76","Positive","M+K","1","HTLWRKRZKFAAAH","c1ccc(cc1)NC(=NCCNCC(COc1ccccc1C#N)O)O","C19H22N4O3","2600129005_190420_MAS011_H2.mzXML","Unknown","HTLWRKRZKFAAAH-UHFFFAOYSA-N","ICI-89406","experimental","N/A","ICI-89406","2","1423468.68383789",0.000180068487722961,410,"","","","RMassBank",2021-06-27 05:35:34,590,"Inhouse","Drug",3,"consensus","Benzenoids","Phenol ethers","",354.1691665933
"403.1741","6.08","Positive","M+Na","1","QCIJLRJBZDBVDB","Cn1c2cc(c(cc2n(C)c1=O)N1CCCC1)N=C(c1ccccc1OC)O","C21H24N4O3","2600129005_190420_MAS011_H3.mzXML","Unknown","QCIJLRJBZDBVDB-UHFFFAOYSA-N","PFI 4","Unknown","N/A","PFI 4","2","334120.749267578",-0.000817039815020058,550,"","","","RMassBank",2021-06-27 05:36:14,592,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Benzimidazoles","",380.1848166575
"331.0721","6.7","Positive","M+Na","1","NXSOGDBEHMJRNH","ClC1=CN=C(N\N=C(/C2=CC=CC=C2)C3=CC=CC=N3)C=C1","C17H13ClN4","2600129005_190420_MAS011_H4.mzXML","Unknown","NXSOGDBEHMJRNH-UHFFFAOYSA-N","JIB 04","Unknown","N/A","JIB 04","2","17852458.8937988",-0.00106324060457109,594,"","","","RMassBank",2021-06-27 05:36:42,594,"Inhouse","Drug",11,"consensus","","","",308.0828501481
"217.1699","4.3","Positive","M+H","1","BASFYRLYJAZPPL","c1ccc(cc1)[C@@H]1C[C@H]1NC1CCNCC1","C14H20N2","2600129005_190420_MAS011_H5.mzXML","Unknown","BASFYRLYJAZPPL-UONOGXRCSA-N","GSK LSD 1 dihydrochloride","Unknown","N/A","GSK LSD 1 dihydrochloride","2","38818291.0043945",0.00202463910988502,366,"","","","RMassBank",2021-06-27 05:37:02,595,"Inhouse","Drug",26,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",216.1626246524
"307.0512","5.84","Positive","M+Na","1","CANBMWXJDLUDFF","CC1=CC=C(C=C1)N=C2CC(=O)C3=C(C2=O)N=C(S3)C","C15H12N2O2S","2600129005_190420_MAS011_H6.mzXML","Unknown","CANBMWXJDLUDFF-BOPFTXTBSA-N","Pubchem_53711055","Unknown","N/A","Pubchem_53711055","2","157869.064453125",-1.8594141826072e-05,503,"","","","RMassBank",2021-06-27 05:37:55,597,"Inhouse","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",284.0619243298
"438.0552","5.39","Positive","M+K","1","QECMENZMDBOLDR","Cc1c(C)sc2c1C(=N[C@@H](CC(=N)O)c1nnc(C)n21)c1ccc(cc1)Cl","C19H18ClN5OS","2600129005_190420_MAS011_H7.mzXML","Unknown","QECMENZMDBOLDR-AWEZNQCLSA-N","CPI-203","experimental","N/A","CPI-203","2","1065584.0402832",0.000799421373861493,488,"","","","RMassBank",2021-06-27 05:40:18,600,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Thienodiazepines","",399.0920346259
"422.1738","5.38","Positive","M+Na","1","AANFHDFOMFRLLR","CC1(C)CCC(C)(C)c2cc(ccc12)C(C(=Nc1ccc(cc1F)C(=O)O)O)O","C23H26FNO4","2600129005_190420_MAS011_H9.mzXML","Unknown","AANFHDFOMFRLLR-UHFFFAOYSA-N","BMS 961","Unknown","N/A","BMS 961","2","5120220.45214844",-0.000701391670911021,462,"","","","RMassBank",2021-06-27 05:41:14,601,"Inhouse","Drug",41,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",399.1845625282
"473.9443","5.97","Positive","M+K","1","VEPKQEUBKLEPRA","c1cc(c(c(c1)Cl)c1c2ccc(nn2cnc1=O)Sc1ccc(cc1F)F)Cl","C19H9Cl2F2N3OS","2600129020_190520_MAS011_A1.mzXML","DB07138","VEPKQEUBKLEPRA-UHFFFAOYSA-N","VX-745","investigational","N/A","VX-745","2","510323.028320312",0.000783827936934411,724,"","","","RMassBank",2021-06-27 05:44:04,604,"Inhouse","Drug",6,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",434.9811204366
"274.0896","N/A","Positive","[M+H]+","1","YFGHCGITMMYXAQ","C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=N)O","C15H15NO2S",NA,NA,"YFGHCGITMMYXAQ-UHFFFAOYSA-N",NA,NA,NA,"Modafinil","2","162.634478",NA,NA,NA,NA,NA,NA,NA,6439,"MASSBANK_MONA","Drug",11,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",273.0823254209
"267.1703","N/A","Positive","[M+H]+","1","METKIMKYRPQLGS","CC(C)NC[C@H](O)COc1ccc(CC(=O)N)cc1","C14H22N2O3",NA,NA,"METKIMKYRPQLGS-LBPRGKRZSA-N",NA,NA,NA,"MLS002153864-01!(S)-()-Atenolol%%CCMSLIB00000086187","2","54104",NA,NA,NA,NA,NA,NA,NA,46678,"GNPS","Drug",153,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylacetamides",266.1630185829
"462.2351","N/A","Positive","[M+H]+","1","YVUQSNJEYSNKRX","Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3","C28H29F2N3O",NA,NA,"YVUQSNJEYSNKRX-UHFFFAOYSA-N",NA,NA,NA,"MLS001077311-01!2062-78-4%%CCMSLIB00000085145","2","2807860",NA,NA,NA,NA,NA,NA,NA,46368,"GNPS","Drug",184,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",461.2278449686
"412.1919","N/A","Positive","[M+H]+","1","FJLGEFLZQAZZCD","CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F","C24H26FNO4",NA,NA,"FJLGEFLZQAZZCD-MCBHFWOFSA-N",NA,NA,NA,"Massbank:AU210201%%CCMSLIB00005775970","2","54104",NA,NA,NA,NA,NA,NA,NA,42227,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Pyrroles","Substituted pyrroles",411.1845625282
"464.1695","5.06","Positive","M+K","1","XDLYKKIQACFMJG","Cc1c2cc(c3ccc(nc3)OC)c(=O)n([C@H]3CC[C@@H](CC3)OCCO)c2nc(=N)[nH]1","C22H27N5O4","2600129020_190520_MAS011_A4.mzXML","DB11974","XDLYKKIQACFMJG-WKILWMFISA-N","PF-04691502","investigational","N/A","PF-04691502","2","550992.251220703",0.000135706364805603,574,"","","","RMassBank",2021-06-27 05:53:53,622,"Inhouse","Drug",14,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Bipyridines and oligopyridines",425.2062803811
"427.1159","5.18","Positive","M+Na","1","UYBRROMMFMPJAN","CCOC(=Nc1cc(c2ccc(C)c(c2)NS(=O)(=O)C)nn2c(C)nnc12)O","C17H20N6O4S","2600129020_190520_MAS011_A5.mzXML","Unknown","UYBRROMMFMPJAN-UHFFFAOYSA-N","bromosporine","experimental","N/A","bromosporine","2","12308333.3803711",-7.37720533210206e-05,577,"","","","RMassBank",2021-06-27 05:55:25,624,"Inhouse","Drug",20,"consensus","Organoheterocyclic compounds","Diazines","Pyridazines and derivatives",404.1266498516
"347.0934","4.77","Positive","M+","1","TXZPMHLMPKIUGK","CN1Cc2cc(ccc2NC1=O)NS(=O)(=O)c1ccccc1OC","C16H17N3O4S","2600129020_190520_MAS011_A6.mzXML","Unknown","TXZPMHLMPKIUGK-UHFFFAOYSA-N","PFI-1","experimental","N/A","PFI-1","2","13884809.9355469",0.00202939793706461,548,"","","","RMassBank",2021-06-27 05:56:45,627,"Inhouse","Drug",28,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",347.0939527397
"345.1225","5.18","Positive","M+K","1","HFNKQEVNSGCOJV","C1CCC(C1)[C@H](CC#N)n1cc(cn1)c1c2ccnc2[nH]cn1","C17H18N6","2600129020_190520_MAS011_A8.mzXML","DB08877","HFNKQEVNSGCOJV-HNNXBMFYSA-N","ruxolitinib-(S)","approved","N/A","ruxolitinib-(S)","2","54290.7495117188",0.000194396951000785,592,"","","","RMassBank",2021-06-27 05:57:13,630,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Pyrrolopyrimidines","Pyrrolo[2,3-d]pyrimidines",306.159270609
"329.2098","7.46","Positive","M+","1","BKCDJTRMYWSXMC","COc1cc2c(cc1OCCCN1CCCC1)NC(=N)C12CCC1","C19H27N3O2","2600129020_190520_MAS011_A9.mzXML","Unknown","BKCDJTRMYWSXMC-UHFFFAOYSA-N","A-366","experimental","N/A","A-366","2","243169.196289062",0.0012077123803867,999,"","","","RMassBank",2021-06-27 05:57:48,632,"Inhouse","Drug",20,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",329.2103031265
"388.1779","3.84","Positive","M+NH4","1","WCWUXEGQKLTGDX","Cc1cc2c(ccc(c2F)Oc2c3c(C)c(cn3ncn2)OC[C@@H](C)O)[nH]1","C19H19FN4O3","2600129020_190520_MAS011_B1.mzXML","DB11958","WCWUXEGQKLTGDX-LLVKDONJSA-N","brivanib","investigational","N/A","brivanib","2","6046251.82495117",-0.00118736584762477,355,"","","","RMassBank",2021-06-27 05:59:17,635,"Inhouse","Drug",26,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",370.144094697
"368.2497","N/A","Positive","[M+H]+","1","XVGOZDAJGBALKS","C1(C2=CC=C(C=C2)F)=C3C(=NC(=C1)N4CCN(CC4)CC)CCCCCC3","C23H30FN3",NA,NA,"XVGOZDAJGBALKS-UHFFFAOYSA-N",NA,NA,NA,"Blonanserin%%CCMSLIB00000078443","2","122364",NA,NA,NA,NA,NA,NA,NA,45874,"GNPS","Drug",120,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",367.2423521786
"376.1474","N/A","Positive","[M+H]+","1","LNEPOXFFQSENCJ","OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3","C21H23ClFNO2",NA,NA,"LNEPOXFFQSENCJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001146904-01!52-86-8%%CCMSLIB00000084896","2","1696792",NA,NA,NA,NA,NA,NA,NA,46294,"GNPS","Impurity",157,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",375.1401108977
"353.0663","6.48","Positive","M+H","1","WYCLKVQLVUQKNZ","c1ccc(cc1)C1=NCC(=O)N(CC(F)(F)F)c2ccc(cc12)Cl","C17H12ClF3N2O","2600129020_190520_MAS011_B2.mzXML","DB00801","WYCLKVQLVUQKNZ-UHFFFAOYSA-N","Halazepam","approved; illicit; withdrawn","N/A","Halazepam","2","480065032.3125",0.0013266367704587,822,"","","","RMassBank",2021-06-27 06:01:01,639,"Inhouse","Drug",50,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",352.0590013277
"153.0229","N/A","Positive","[M+H]+","1","GLVAUDGFNGKCSF","S=C1N=CNC2=C1NC=N2","C5H4N4S",NA,NA,"GLVAUDGFNGKCSF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU278606%%CCMSLIB00005774137","2","24812",NA,NA,NA,NA,NA,NA,NA,41625,"GNPS","Impurity",3,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",152.0156428392
"389.9979","4.52","Positive","M+K","1","ZAHQBPYQBHTECE","Cc1cnc(N=C(C2C(=O)c3ccccc3S(=O)(=O)N2C)O)s1","C14H13N3O4S2","2600129020_190520_MAS011_B4.mzXML","Unknown","ZAHQBPYQBHTECE-UHFFFAOYSA-N","meloxicam","approved","N/A","meloxicam","2","306974.731445312",0.00178152443813612,471,"","","","RMassBank",2021-06-27 06:03:20,643,"Inhouse","Drug",35,"consensus","Organoheterocyclic compounds","Benzothiazines","",351.0347233013
"272.1621","5.07","Positive","M+Na","1","PAZJSJFMUHDSTF","C=CCc1ccccc1OCC(CNC(C)C)O","C15H23NO2","2600129020_190520_MAS011_B5.mzXML","DB00866","PAZJSJFMUHDSTF-UHFFFAOYSA-N","alprenolol","experimental; withdrawn","N/A","alprenolol","2","374168.168457031",-0.00114493993008622,572,"","","","RMassBank",2021-06-27 06:03:58,645,"Inhouse","Drug",3,"consensus","Benzenoids","Phenol ethers","",249.1728549877
"478.9892","5.2","Positive","M+Na","1","CYOHGALHFOKKQC","Cn1cnc2c1cc(c(c2F)Nc1ccc(cc1Cl)Br)C(=NOCCO)O","C17H15BrClFN4O3","2600129020_190520_MAS011_B6.mzXML","DB11689","CYOHGALHFOKKQC-UHFFFAOYSA-N","selumetinib","investigational","N/A","selumetinib","2","5574672.6484375",-0.00175058062535076,572,"","","","RMassBank",2021-06-27 06:09:27,647,"Inhouse","Drug",100,"consensus","Organoheterocyclic compounds","Benzimidazoles","",455.9999848786
"382.0832","N/A","Positive","[M+H]+","1","RZEKVGVHFLEQIL","Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F","C17H14F3N3O2S",NA,NA,"RZEKVGVHFLEQIL-UHFFFAOYSA-N",NA,NA,NA,"MLS001195656-01!Celecoxib169590-42-5%%CCMSLIB00000084890","2","557608",NA,NA,NA,NA,NA,NA,NA,46293,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",381.0758579992
"607.243","6.49","Positive","M+K","1","NBTNHSGBRGTFJS","Cc1cccc(C)c1OC(=O)N(c1ccc(cc1OC)OC)c1ccnc(Nc2ccc(cc2)N2CCN(C)CC2)n1","C32H36N6O4","2600129020_190520_MAS011_B9.mzXML","Unknown","NBTNHSGBRGTFJS-UHFFFAOYSA-N","WH-4-023","Unknown","N/A","WH-4-023","2","3944787.2800293",9.36867160082325e-05,845,"","","","RMassBank",2021-06-27 06:13:11,652,"Inhouse","Drug",61,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",568.2797796752
"438.1707","N/A","Positive","[M+H]+","1","CUIHSIWYWATEQL","C1(C(=CC=C(C=1)NC2N=C(C=CN=2)N(C)C3C=CC4=C(N(N=C(C=3)4)C)C)C)S(=O)(=O)N","C21H23N7O2S",NA,NA,"CUIHSIWYWATEQL-UHFFFAOYSA-N",NA,NA,NA,"Pazopanib%%CCMSLIB00000078534","2","1229260",NA,NA,NA,NA,NA,NA,NA,45908,"GNPS","Drug",178,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",437.1633697089
"309.1598","N/A","Positive","[M+H]+","1","VYMDGNCVAMGZFE","N1(N(C(C(C1=O)CCCC)=O)C2=CC=CC=C2)C3=CC=CC=C3","C19H20N2O2",NA,NA,"VYMDGNCVAMGZFE-UHFFFAOYSA-N",NA,NA,NA,"""Phenylbutazone%%CCMSLIB00000078226","2","94528",NA,NA,NA,NA,NA,NA,NA,45760,"GNPS","Drug",158,"consensus","Benzenoids","Benzene and substituted derivatives","",308.1524538966
"470.184","5.42","Positive","M+K","1","HUNGUWOZPQBXGX","c1ccc(cc1)CN=C(Cc1ccc(cn1)c1ccc(cc1)OCCN1CCOCC1)O","C26H29N3O3","2600129020_190520_MAS011_C11.mzXML","DB06137","HUNGUWOZPQBXGX-UHFFFAOYSA-N","KX2-391","investigational","N/A","KX2-391","2","755220.815429688",0.000160130272234553,634,"","","","RMassBank",2021-06-27 06:15:49,660,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",431.2208678128
"315.1623","N/A","Positive","[M+H]+","1","GDLIGKIOYRNHDA","CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl","C19H23ClN2",NA,NA,"GDLIGKIOYRNHDA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU152706%%CCMSLIB00005773465","2","2533852",NA,NA,NA,NA,NA,NA,NA,41407,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",314.1549524587
"424.0922","4.69","Positive","M+Na","1","BIIVYFLTOXDAOV","CN1CC[C@@H]([C@@H](C1)O)c1c(cc(c2c(=O)cc(c3ccccc3Cl)oc12)O)O","C21H20ClNO5","2600129020_190520_MAS011_C2.mzXML","DB03496","BIIVYFLTOXDAOV-YVEFUNNKSA-N","alvocidib","experimental; investigational","N/A","alvocidib","2","2146453.0390625",-0.00081965504710734,504,"","","","RMassBank",2021-06-27 06:17:07,663,"Inhouse","Drug",32,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",401.1029764677
"278.1376","4.67","Positive","M+Na","1","PSPFQEBFYXJZEV","Cc1ccc2c(c1)n1c(C)cnc1c(NCCN)n2","C14H17N5","2600129020_190520_MAS011_C3.mzXML","Unknown","PSPFQEBFYXJZEV-UHFFFAOYSA-N","BMS-345541","experimental","N/A","BMS-345541","2","3427435.35839844",-0.00117786749269648,500,"","","","RMassBank",2021-06-27 06:17:34,665,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",255.1483715717
"438.1037","7.13","Positive","M+K","1","HEKAIDKUDLCBRU","CCc1nc(c2cccc(C)c2)c(c2ccnc(c2)N=C(c2ccccc2)O)s1","C24H21N3OS","2600129020_190520_MAS011_C4.mzXML","Unknown","HEKAIDKUDLCBRU-UHFFFAOYSA-N","TAK-715","experimental","N/A","TAK-715","2","241915.129394531",0.00089086393761788,961,"","","","RMassBank",2021-06-27 06:18:37,668,"Inhouse","Drug",11,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",399.1405090018
"509.3724","6.13","Positive","M+","1","QOECJCJVIMVJGX","CC(C)N1CCC(CC1)N=c1c2cc(c(cc2nc(C2CCCCC2)[nH]1)OCCCN1CCCC1)OC","C30H47N5O2","2600129020_190520_MAS011_C5.mzXML","Unknown","QOECJCJVIMVJGX-UHFFFAOYSA-N","UNC0638","experimental","N/A","UNC0638","2","2411459.93261719",0.000756206481970366,813,"","","","RMassBank",2021-06-27 06:19:18,670,"Inhouse","Drug",23,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",509.3729517789
"538.14","5.56","Positive","M+K","1","VVLHQJDAUIPZFH","C=CC(=Nc1cccc(c1)N=c1c(cnc(Nc2ccc(cc2)Oc2ccnc(c2)C(=O)NC)[nH]1)F)O","C26H22FN7O3","2600129020_190520_MAS011_C6.mzXML","Unknown","VVLHQJDAUIPZFH-UHFFFAOYSA-N","CNX-774","experimental","N/A","CNX-774","2","2925590.34692383",0.000139723441531984,654,"","","","RMassBank",2021-06-27 06:21:24,673,"Inhouse","Drug",20,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",499.1767918089
"292.1907","4.47","Positive","M+H","1","IXHBTMCLRNMKHZ","CC(C)(C)NC[C@@H](COc1cccc2c1CCCC2=O)O","C17H25NO3","2600129020_190520_MAS011_C7.mzXML","DB01210","IXHBTMCLRNMKHZ-LBPRGKRZSA-N","levobunolol","approved","N/A","levobunolol","2","362544991.61377",0.00149933150416324,448,"","","","RMassBank",2021-06-27 06:21:46,674,"Inhouse","Drug",25,"consensus","Benzenoids","Tetralins","",291.183419674
"253.123","N/A","Positive","[M+H]+","1","AQIXAKUUQRKLND","CC1=C(N=CN1)CSCCNC(=NC)NC#N","C10H16N6S",NA,NA,"AQIXAKUUQRKLND-UHFFFAOYSA-N",NA,NA,NA,"Cimetidine","2","2527",NA,NA,NA,NA,NA,NA,NA,21851,"MASSBANK_EU","Drug",22,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",252.1156912348
"454.1188","5.18","Positive","M+K","1","IFSDAJWBUCMOAH","CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1c2c([nH]cn2)ncn1","C22H18FN7O","2600129020_190520_MAS011_C9.mzXML","DB09054","IFSDAJWBUCMOAH-HNNXBMFYSA-N","idelalisib","approved","N/A","idelalisib","2","67196.9365234375",0.000175704466195471,570,"","","","RMassBank",2021-06-27 06:23:45,680,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",415.1556624363
"399.0758","N/A","Positive","[M+H]+","1","NCEXYHBECQHGNR","OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O","C18H14N4O5S",NA,NA,"NCEXYHBECQHGNR-UHFFFAOYSA-N",NA,NA,NA,"SULFASALAZINE%%CCMSLIB00000078940","2","739808",NA,NA,NA,NA,NA,NA,NA,45988,"GNPS","Drug",182,"consensus","Organoheterocyclic compounds","Azobenzenes","",398.0684662707
"521.2054","4.82","Positive","M+Na","1","YOVVNQKCSKSHKT","Cc1c(CN2CCN(CC2)C(=O)[C@H](C)O)sc2c1nc(c1c[nH]c(=N)nc1)nc2N1CCOCC1","C23H30N8O3S","2600129020_190520_MAS011_D10.mzXML","DB12180","YOVVNQKCSKSHKT-HNNXBMFYSA-N","GDC-0980","investigational","N/A","GDC-0980","2","7435933.46728516",-7.8297838665643e-05,539,"","","","RMassBank",2021-06-27 06:28:22,685,"Inhouse","Drug",33,"consensus","Organoheterocyclic compounds","Thienopyrimidines","",498.2161335609
"556.1205","6.23","Positive","M+K","1","DKNUPRMJNUQNHR","CC(C)(c1cc(=NC(=Nc2cccc(c2)Oc2c3cc(c(cc3ncn2)OC)OC)O)[nH]o1)C(F)(F)F","C24H22F3N5O5","2600129020_190520_MAS011_D11.mzXML","DB15068","DKNUPRMJNUQNHR-UHFFFAOYSA-N","CEP-32496","investigational","N/A","CEP-32496","2","915454.769042969",0.00021828132753481,782,"","","","RMassBank",2021-06-27 06:31:35,688,"Inhouse","Drug",32,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",517.1572794427
"310.126","N/A","Positive","[M+H]+","1","ZCVMWBYGMWKGHF","CN1CCC(=C2C3=C(C=CC=C3)CC(=O)C4=C2C=CS4)CC1","C19H19NOS",NA,NA,"ZCVMWBYGMWKGHF-UHFFFAOYSA-N",NA,NA,NA,"Ketotifen","2","249.990068",NA,NA,NA,NA,NA,NA,NA,6378,"MASSBANK_MONA","Drug",115,"consensus","Organoheterocyclic compounds","Cycloheptathiophenes","",309.1187109272
"419.0972","4.96","Positive","M+K","1","OUSFTKFNBAZUKL","CC(C)(C)c1cnc(CSc2cnc(N=C(C3CCNCC3)O)s2)o1","C17H24N4O2S2","2600129020_190520_MAS011_D2.mzXML","DB05969","OUSFTKFNBAZUKL-UHFFFAOYSA-N","BMS-387032","investigational","N/A","BMS-387032","2","337896.559570312",0.00165281642025473,559,"","","","RMassBank",2021-06-27 06:33:55,692,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Piperidines","Piperidinecarboxylic acids and derivatives",380.1340434154
"486.3551","7.9","Positive","M+H","1","XIVUGRBSBIXXJE","CN(C)CCCOc1cc2c(cc1OC)c(=NC1CCN(C)CC1)[nH]c(n2)N1CCCN(C)CC1","C26H43N7O2","2600129020_190520_MAS011_D3.mzXML","Unknown","XIVUGRBSBIXXJE-UHFFFAOYSA-N","UNC0224","experimental","N/A","UNC0224","2","10899153.3916016",0.000837229271094197,1144,"","","","RMassBank",2021-06-27 06:34:15,693,"Inhouse","Drug",19,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",485.3477996609
"477.0924","5.18","Positive","M+H","1","HHFBDROWDBDFBR","c1cc(c(c(c1)F)C1=NCc2cnc(Nc3ccc(cc3)C(=O)O)nc2c2ccc(cc12)Cl)F","C25H15ClF2N4O2","2600129020_190520_MAS011_D4.mzXML","DB13061","HHFBDROWDBDFBR-UHFFFAOYSA-N","MLN-8054","investigational","N/A","MLN-8054","2","25382195.0229492",0.000913011165319454,566,"","","","RMassBank",2021-06-27 06:35:00,694,"Inhouse","Drug",37,"consensus","Organoheterocyclic compounds","Benzazepines","",476.0851358565
"285.142","N/A","Positive","[M+H]+","1","PWWVAXIEGOYWEE","CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C","C17H20N2S",NA,NA,"PWWVAXIEGOYWEE-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM849001%%CCMSLIB00000841824","2","293546126.390625",NA,NA,NA,NA,NA,NA,NA,42884,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",284.1346953424
"161.0921","0.93","Positive","M+H","1","NOQGZXFMHARMLW","CN(C)N=C(CCC(=O)O)O","C6H12N2O3","2600129020_190520_MAS011_D6.mzXML","Unknown","NOQGZXFMHARMLW-UHFFFAOYSA-N","Daminozide","Unknown","N/A","Daminozide","2","12118949.5336914",0.00269529548504784,81,"","","","RMassBank",2021-06-27 06:35:35,696,"Inhouse","Drug",23,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",160.0847682619
"378.1578","5.37","Positive","M+K","1","WTKBRPXPNAKVEQ","Cc1ccc(cc1)NC(=O)CCCCCC(=Nc1ccccc1N)O","C20H25N3O2","2600129020_190520_MAS011_D7.mzXML","Unknown","WTKBRPXPNAKVEQ-UHFFFAOYSA-N","TC-H 106","Unknown","N/A","TC-H 106","2","3224411.99194336",0.000205709688096162,629,"","","","RMassBank",2021-06-27 06:36:19,699,"Inhouse","Drug",5,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",339.1946530623
"372.1819","6.91","Positive","M+H","1","GMJUPMONHWAZCP","c1ccc(cc1)Oc1ccc(cc1)c1c2c(N)ncnc2n(C2CCCC2)n1","C22H21N5O","2600129020_190520_MAS011_D9.mzXML","Unknown","GMJUPMONHWAZCP-UHFFFAOYSA-N","PCI 29732","Unknown","N/A","PCI 29732","2","980412905.507812",0.00113356074076836,908,"","","","RMassBank",2021-06-27 06:36:34,700,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",371.1745863222
"503.1738","5.22","Positive","M+K","1","GCIKSSRWRFVXBI","Cc1cc(=Nc2cc(nc(n2)Sc2ccc(cc2)NC(=O)C2CC2)N2CCN(C)CC2)[nH][nH]1","C23H28N8OS","2600129020_190520_MAS011_E1.mzXML","Unknown","GCIKSSRWRFVXBI-UHFFFAOYSA-N","tozasertib","experimental","N/A","tozasertib","2","2456721.89624023",0.000722594579152499,588,"","","","RMassBank",2021-06-27 06:37:49,703,"Inhouse","Drug",15,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",464.2106542525
"168.0338","N/A","Positive","[M+H]+","1","WYWHKKSPHMUBEB","NC1=NC2=C(NC=N2)C(=S)N1","C5H5N5S",NA,NA,"WYWHKKSPHMUBEB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU064006%%CCMSLIB00005766344","2","5453990.962401",NA,NA,NA,NA,NA,NA,NA,39764,"GNPS","Drug",27,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",167.0265418765
"474.0538","5.35","Positive","M+K","1","SYYBDNPGDKKJDU","Cc1cc(c(cc1Br)N=C(Nc1cnc(C)cn1)O)OC[C@@H]1CNCCO1","C18H22BrN5O3","2600129020_190520_MAS011_E11.mzXML","DB11662","SYYBDNPGDKKJDU-ZDUSSCGKSA-N","LY2603618","investigational","N/A","LY2603618","2","583943.936279297",-0.000916371356335064,626,"","","","RMassBank",2021-06-27 06:39:53,707,"Inhouse","Drug",25,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",435.0905781985
"401.0844","4.64","Positive","M+K","1","IAYGCINLNONXHY","c1cc(cc(c1)F)c1cc(c(C(=O)N[C@H]2CCCNC2)s1)NC(=N)O","C17H19FN4O2S","2600129020_190520_MAS011_E2.mzXML","DB12242","IAYGCINLNONXHY-LBPRGKRZSA-N","AZD7762","investigational","N/A","AZD7762","2","261484.36328125",0.00100525160027833,492,"","","","RMassBank",2021-06-27 06:42:34,710,"Inhouse","Drug",26,"consensus","Organoheterocyclic compounds","Thiophenes","Thiophene carboxylic acids and derivatives",362.1212507649
"531.2133","6.24","Positive","M+Na","1","GEPYBHCJBORHCE","C[C@@H](Cn1c2ccc(cc2nc1CCc1ccc(c(c1)Cl)OC)c1c(C)noc1C)N1CCOCC1","C28H33ClN4O3","2600129020_190520_MAS011_E3.mzXML","Unknown","GEPYBHCJBORHCE-SFHVURJKSA-N","SGC-CBP30","experimental","N/A","SGC-CBP30","2","3606272.35522461",-0.000678275837261662,812,"","","","RMassBank",2021-06-27 06:43:51,713,"Inhouse","Drug",28,"consensus","Organoheterocyclic compounds","Benzimidazoles","",508.2240946564
"760.2453","6.48","Positive","M+K","1","BHUZLJOUHMBZQY","C(CCCC(=NO)O)CCC(=O)Nc1ccc(cc1)[C@H]1O[C@H](C[C@@H](c2ccc(cc2)CO)O1)CSc1nc(c2ccccc2)c(c2ccccc2)o1","C41H43N3O7S","2600129020_190520_MAS011_E4.mzXML","Unknown","BHUZLJOUHMBZQY-YXQOSMAKSA-N","Tubacin","Unknown","N/A","Tubacin","2","6195291.0078125",0.000493907107913614,843,"","","","RMassBank",2021-06-27 06:54:27,716,"Inhouse","Drug",99,"consensus","Organoheterocyclic compounds","Azoles","Oxazoles",721.2821474406
"601.2899","5.27","Positive","M+K","1","UXXQOJXBIDBUAC","CC(C)Oc1ccc(cc1)NC(=O)N1CCN(CC1)c1c2cc(c(cc2ncn1)OCCCN1CCCCC1)OC","C31H42N6O4","2600129020_190520_MAS011_E5.mzXML","DB05465","UXXQOJXBIDBUAC-UHFFFAOYSA-N","tandutinib","investigational","N/A","tandutinib","2","1453756.59082031",9.36167163819295e-05,616,"","","","RMassBank",2021-06-27 06:55:39,719,"Inhouse","Drug",29,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",562.3267298678
"343.1125","3.55","Positive","M+Na","1","HOGVTUZUJGHKPL","Cn1c2c3c(cn(c3ncn2)[C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=N)[nH]1","C13H16N6O4","2600129020_190520_MAS011_E6.mzXML","DB12405","HOGVTUZUJGHKPL-HTVVRFAVSA-N","triciribine","investigational","N/A","triciribine","2","1163977.45288086",-0.00099416123644145,324,"","","","RMassBank",2021-06-27 06:56:19,721,"Inhouse","Drug",13,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",320.1232790332
"399.0775","5.97","Positive","M+K","1","FSPQCTGGIANIJZ","COc1ccc(cc1OC)C(=Nc1c(c2CCCCc2s1)C(=O)N)O","C18H20N2O4S","2600129020_190520_MAS011_E8.mzXML","Unknown","FSPQCTGGIANIJZ-UHFFFAOYSA-N","TCS-359","experimental","N/A","TCS-359","2","186935.645263672",0.000975476437610918,752,"","","","RMassBank",2021-06-27 06:57:08,724,"Inhouse","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",360.1143538308
"241.2041","5.24","Positive","M+K","1","VZJFGSRCJCXDSG","C[N+](C)(C)CCCCCC[N+](C)(C)C","C12H30N2","2600129020_190520_MAS011_E9.mzXML","DB08960","VZJFGSRCJCXDSG-UHFFFAOYSA-N","hexamethonium","experimental","N/A","hexamethonium","2","49308697.1367188",0.000359408387752787,607,"","","","RMassBank",2021-06-27 06:57:29,725,"Inhouse","Drug",9,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",202.2408749734
"363.1627","7.81","Positive","M+NH4","1","SCFMWQIQBVZOQR","CCCCOc1c(cnc2c1cn[nH]2)C(=O)c1c(cc(C)cc1F)F","C18H17F2N3O2","2600129020_190520_MAS011_F1.mzXML","Unknown","SCFMWQIQBVZOQR-UHFFFAOYSA-N","BMS-265246","experimental","N/A","BMS-265246","2","126253.387207031",-0.0011934299143461,1150,"","","","RMassBank",2021-06-27 06:58:17,728,"Inhouse","Drug",8,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",345.1288592055
"288.1594","N/A","Positive","[M+H]+","1","NNYBQONXHNTVIJ","CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12","C17H21NO3",NA,NA,"NNYBQONXHNTVIJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001077315-01!%%CCMSLIB00000085429","2","524872",NA,NA,NA,NA,NA,NA,NA,46466,"GNPS","Drug",163,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",287.1521195456
"150.0774","N/A","Positive","[M+H]+","1","FSASIHFSFGAIJM","CN1C=NC(=C2C1=NC=N2)N","C6H7N5",NA,NA,"FSASIHFSFGAIJM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS010603%%CCMSLIB00000212796","2","2382",NA,NA,NA,NA,NA,NA,NA,46833,"GNPS","Drug",15,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",149.0701212507
"592.3758","4.46","Positive","M+NH4","1","PNYRDVBFYVDJJI","Cc1cn(CCN2CCN(CC2)c2ccccc2c2cc(cc(c2)C(=NCCCN2CCCC2)O)C#N)c2ccccc12","C36H42N6O","2600129020_190520_MAS011_F12.mzXML","Unknown","PNYRDVBFYVDJJI-UHFFFAOYSA-N","LLY 507","Unknown","N/A","LLY 507","2","2165547.28491211",-0.000826180251470167,438,"","","","RMassBank",2021-06-27 07:00:39,733,"Inhouse","Drug",62,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",574.3419860015
"334.0753","5.67","Positive","M+H","1","YHUIUSRCUKUUQA","COc1cc2c(cc1OC)ncnc2Nc1ccc(cc1F)Cl","C16H13ClFN3O2","2600129020_190520_MAS011_F2.mzXML","Unknown","YHUIUSRCUKUUQA-UHFFFAOYSA-N","ZM-306416","experimental","N/A","ZM-306416","2","871367300.375",0.00126016710976398,665,"","","","RMassBank",2021-06-27 07:00:59,734,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",333.0680085871
"338.1419","4.8","Positive","M+H","1","LZMOSYUFVYJEPY","c1cc(ccc1c1c[nH]nc1)C1(CCNCC1)c1ccc(cc1)Cl","C20H20ClN3","2600129020_190520_MAS011_F3.mzXML","DB07859","LZMOSYUFVYJEPY-UHFFFAOYSA-N","AT7867","experimental","N/A","AT7867","2","134108843.029297",0.0011962162484089,538,"","","","RMassBank",2021-06-27 07:01:21,735,"Inhouse","Drug",18,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",337.1345513676
"260.1645","N/A","Positive","[M+H]+","1","AQHHHDLHHXJYJD","CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12","C16H21NO2",NA,NA,"AQHHHDLHHXJYJD-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01849-1710%%CCMSLIB00000426365","2","496.361",NA,NA,NA,NA,NA,NA,NA,43842,"GNPS","Drug",8,"consensus","Benzenoids","Naphthalenes","",259.1572049235
"451.162","4.82","Positive","M+Na","1","JDUBGYFRJFOXQC","c1cc(ccc1[C@H](CCO)N=C(C1(CCN(CC1)c1c2cc[nH]c2ncn1)N)O)Cl","C21H25ClN6O2","2600129020_190520_MAS011_F7.mzXML","DB12218","JDUBGYFRJFOXQC-KRWDZBQOSA-N","AZD5363","investigational","N/A","AZD5363","2","10419753.9562988",-0.000815248941539434,531,"","","","RMassBank",2021-06-27 07:03:39,741,"Inhouse","Drug",14,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",428.1727277879
"400.1755","N/A","Positive","[M+H]+","1","IAKHMKGGTNLKSZ","COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC","C22H25NO6",NA,NA,"IAKHMKGGTNLKSZ-INIZCTEOSA-N",NA,NA,NA,"MLS001055448-01!COLCHICINE%%CCMSLIB00000085238","2","1280524",NA,NA,NA,NA,NA,NA,NA,46404,"GNPS","Drug",197,"consensus","Hydrocarbon derivatives","Tropones","",399.1681635403
"329.186","N/A","Positive","[M+H]+","1","SGUAFYQXFOLMHL","CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1","C19H24N2O3",NA,NA,"SGUAFYQXFOLMHL-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM818801%%CCMSLIB00000841584","2","68544717.157228",NA,NA,NA,NA,NA,NA,NA,42853,"GNPS","Drug",38,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",328.1786686471
"371.1186","6.43","Positive","M+","1","KHWCPNJRJCNVRI","CCCOc1ccn2c(cc(c3ccccc3S(=O)(=O)C)c2c1)C(=O)C","C20H21NO4S","2600129020_190520_MAS011_G11.mzXML","Unknown","KHWCPNJRJCNVRI-UHFFFAOYSA-N","GSK2801","experimental","N/A","GSK2801","2","13589438.875",0.00192496643018311,854,"","","","RMassBank",2021-06-27 07:07:36,750,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Pyrroles","Substituted pyrroles",371.1191048577
"428.1371","5.51","Positive","M+K","1","PYEFPDQFAZNXLI","Cc1ccc(cc1NC(=O)c1ccc(cc1)O)N=C(c1cccc(c1)N(C)C)O","C23H23N3O3","2600129020_190520_MAS011_G12.mzXML","Unknown","PYEFPDQFAZNXLI-UHFFFAOYSA-N","ZM-336372","experimental","N/A","ZM-336372","2","4994355.84033203",0.000177258030415224,656,"","","","RMassBank",2021-06-27 07:08:36,753,"Inhouse","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",389.1739176202
"453.0329","5.64","Positive","M+Na","1","FAYAUAZLLLJJGH","c1cc(cc(c1)N=C(Nc1ncc(CCN=c2c3c(ccs3)nc[nH]2)s1)O)Cl","C18H15ClN6OS2","2600129020_190520_MAS011_G2.mzXML","DB06134","FAYAUAZLLLJJGH-UHFFFAOYSA-N","SNS-314","investigational","N/A","SNS-314","2","32853512.5620117",0.000563514705581187,705,"","","","RMassBank",2021-06-27 07:11:07,756,"Inhouse","Drug",42,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",430.0437042248
"365.0898","5.07","Positive","M+K","1","JTDYUFSDZATMKU","C(CCC(=NO)O)CCn1c(=O)c2cccc3cccc(c23)c1=O","C18H18N2O4","2600129020_190520_MAS011_G3.mzXML","Unknown","JTDYUFSDZATMKU-UHFFFAOYSA-N","scriptaid","experimental","N/A","scriptaid","2","84136.3208007813",0.000217729134869344,570,"","","","RMassBank",2021-06-27 07:11:48,759,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","Isoquinolones and derivatives",326.1266330766
"558.2226","5.56","Positive","M+K","1","QLHHRYZMBGPBJG","CN=C(Nc1ccc(cc1)c1nc(c2cnn(C3CCC4(CC3)OCCO4)c2n1)N1CC2CCC(C1)O2)O","C27H33N7O4","2600129020_190520_MAS011_G4.mzXML","Unknown","QLHHRYZMBGPBJG-UHFFFAOYSA-N","WYE-125132","experimental","N/A","WYE-125132","2","2819067.96826172",9.31359392773778e-05,630,"","","","RMassBank",2021-06-27 07:12:47,762,"Inhouse","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",519.2593785841
"346.0387","4.88","Positive","M+Na","1","SZRPDCCEHVWOJX","Cc1cccc(c1C)N=c1cc(Cl)nc([nH]1)SCC(=O)O","C14H14ClN3O2S","2600129020_190520_MAS011_G5.mzXML","Unknown","SZRPDCCEHVWOJX-UHFFFAOYSA-N","pirinixic-acid","experimental","N/A","pirinixic-acid","2","1804968.80566406",-0.000118799627698342,551,"","","","RMassBank",2021-06-27 07:13:43,764,"Inhouse","Drug",7,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",323.0495011092
"578.18","5.81","Positive","M+K","1","GLBZSOQDAOLMGC","Cc1c(C(=Nc2ccc(cn2)Oc2ccnc3cc(ccc23)OC)O)c(=O)n(c2ccccc2)n1CC(C)(C)O","C30H29N5O5","2600129020_190520_MAS011_G6.mzXML","Unknown","GLBZSOQDAOLMGC-UHFFFAOYSA-N","AMG458","experimental","N/A","AMG458","2","2050394.44506836",0.000104968508587154,746,"","","","RMassBank",2021-06-27 07:15:14,767,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",539.2168450674
"400.1876","N/A","Positive","[M+H]+","1","XCTYLCDETUVOIP","[H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1","C22H29N3S2",NA,NA,"XCTYLCDETUVOIP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771583","2","27064.69178",NA,NA,NA,NA,NA,NA,NA,40940,"GNPS","Drug",26,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",399.1802653265
"419.2792","N/A","Positive","[M+H]+","1","RYMZZMVNJRMUDD","C1[C@H](C=C2[C@]([C@@H]1OC(=O)C(CC)(C)C)([C@@H]([C@H](C=C2)C)CC[C@]3(OC(C[C@@H](C3)O)=O)[H])[H])C","C25H38O5",NA,NA,"RYMZZMVNJRMUDD-XOWITSDISA-N",NA,NA,NA,"Simvastatin%%CCMSLIB00000078292","2","218928",NA,NA,NA,NA,NA,NA,NA,45799,"GNPS","Impurity",178,"consensus","Organoheterocyclic compounds","Lactones","Delta valerolactones",418.2719003303
"480.1078","5.46","Positive","M+K","1","STUWGJZDJHPWGZ","Cc1c(c2ccnc(c2)C(C)(C)C(F)(F)F)sc(n1)N=C(N1CCC[C@H]1C(=N)O)O","C19H22F3N5O2S","2600129020_190520_MAS011_G9.mzXML","DB12015","STUWGJZDJHPWGZ-LBPRGKRZSA-N","alpelisib","approved; investigational","N/A","alpelisib","2","26718763.2412109",0.000911650997525517,644,"","","","RMassBank",2021-06-27 07:21:18,776,"Inhouse","Drug",35,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",441.1446062664
"310.1413","N/A","Positive","[M+H]+","1","RTHCYVBBDHJXIQ","CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2","C17H18F3NO",NA,NA,"RTHCYVBBDHJXIQ-UHFFFAOYSA-N",NA,NA,NA,"MMV001561%%CCMSLIB00004722100","2","17925.580469",NA,NA,NA,NA,NA,NA,NA,46697,"GNPS","Drug",153,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",309.1340248051
"503.0495","6.41","Positive","M+K","1","MLDQJTXFUGDVEO","CNC(=O)c1cc(ccn1)Oc1ccc(cc1)NC(=Nc1ccc(c(c1)C(F)(F)F)Cl)O","C21H16ClF3N4O3","2600129020_190520_MAS011_H11.mzXML","DB00398","MLDQJTXFUGDVEO-UHFFFAOYSA-N","sorafenib","approved; investigational","N/A","sorafenib","2","395584.788330078",0.000201552255771226,834,"","","","RMassBank",2021-06-27 07:25:43,780,"Inhouse","Drug",35,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",464.0862787107
"315.1485","3.74","Positive","M+H","1","SYNOVMDJYWJCON","CN=C(CN(=O)=O)NCCSCc1ccc(CN(C)C)o1","C13H22N4O3S","2600129020_190520_MAS011_H12.mzXML","Unknown","SYNOVMDJYWJCON-UHFFFAOYSA-N","N-[2-[[5-[(Dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide","Unknown","N/A","N-[2-[[5-[(Dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide","2","219698863.308105",0.00232522335222744,354,"","","","RMassBank",2021-06-27 07:27:20,781,"Inhouse","Drug",180,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",314.1412372833
"296.024","N/A","Positive","[M+H]+","1","SBDNJUWAMKYJOX","CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl","C14H11Cl2NO2",NA,NA,"SBDNJUWAMKYJOX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ369006%%CCMSLIB00005736455","2","311808668.749999",NA,NA,NA,NA,NA,NA,NA,35033,"GNPS","Drug",62,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",295.0166600225
"371.161","N/A","Positive","[M+H]+","1","KLBQZWRITKRQQV","[H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1","C21H26N2S2",NA,NA,"KLBQZWRITKRQQV-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771518","2","22099.040878",NA,NA,NA,NA,NA,NA,NA,40899,"GNPS","Drug",19,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",370.153716225
"358.0841","N/A","Positive","[M+H]+","1","CGIGDMFJXJATDK","COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1","C19H16ClNO4",NA,NA,"CGIGDMFJXJATDK-UHFFFAOYSA-N",NA,NA,NA,"MLS001074194-01!53-86-1%%CCMSLIB00000084962","2","149964",NA,NA,NA,NA,NA,NA,NA,46310,"GNPS","Drug",133,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Benzoylindoles",357.0767617172
"654.2913","5.16","Positive","M+K","1","DWZAEMINVBZMHQ","CN(C)C1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1","C32H41N9O4","2600129020_190520_MAS011_H6.mzXML","DB11896","DWZAEMINVBZMHQ-UHFFFAOYSA-N","PF-05212384","investigational","N/A","PF-05212384","2","1848057.23852539",6.23433677566219e-05,590,"","","","RMassBank",2021-06-27 07:30:04,790,"Inhouse","Drug",13,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",615.3281268513
"354.2176","N/A","Positive","[M+H]+","1","KPJZHOPZRAFDTN","CCC(CO)NC(=O)C(C4)C=C(C(N(C)4)1)c(c3)c(c(cc3)2)c(cn(C)2)C1","C21H27N3O2",NA,NA,"KPJZHOPZRAFDTN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009047%%CCMSLIB00000221248","2","755960.67",NA,NA,NA,NA,NA,NA,NA,32770,"GNPS","Drug",73,"consensus","Alkaloids and derivatives","Ergoline and derivatives","Lysergic acids and derivatives",353.2103031265
"459.1845","4.79","Positive","M+K","1","ZCGOMHNNNFPNMX","C[C@@H]1CN(CC[C@@]1(c1ccccc1)C(=O)O)[C@@H]1CC[C@@](CC1)(C#N)c1ccc(cc1)F","C26H29FN2O2","2600129020_190520_MAS011_H8.mzXML","DB01106","ZCGOMHNNNFPNMX-KYTRFIICSA-N","levocabastine","approved; investigational","N/A","levocabastine","2","1103342.05566406",0.000223419401351444,533,"","","","RMassBank",2021-06-27 07:32:11,796,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",420.2212823855
"252.1091","N/A","Positive","[M+H]+","1","OFEZSBMBBKLLBJ","NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](CO)C[C@H]3O","C10H13N5O3",NA,NA,"OFEZSBMBBKLLBJ-BAJZRUMYSA-N",NA,NA,NA,"cordycepin","2","147.71972",NA,NA,NA,NA,NA,NA,NA,13001,"MASSBANK_MONA","Drug",8,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","Purine 3'-deoxyribonucleosides",251.1018153096
"432.1192","5.19","Positive","M+","1","GUXXEUUYCAYESJ","c1cc(cc(c1)n1c(=O)ccc2cnc3ccc(cc3c12)c1ccc(=N)[nH]c1)C(F)(F)F","C24H15F3N4O","2600134894_190819_MAS011_A1.mzXML","Unknown","GUXXEUUYCAYESJ-UHFFFAOYSA-N","torin-2","experimental","N/A","torin-2","2","79658469.4375",0.00105454854816155,561,"","","","RMassBank",2021-06-27 07:33:10,800,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Naphthyridines",432.1197717244
"442.1465","N/A","Positive","[M+H]+","1","IXTMWRCNAAVVAI","CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2","C19H27N3O5S2",NA,NA,"IXTMWRCNAAVVAI-UHFFFAOYSA-N",NA,NA,NA,"DOFETILIDE%%CCMSLIB00000079139","2","275752",NA,NA,NA,NA,NA,NA,NA,46118,"GNPS","Drug",161,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",441.1391883728
"626.1843","5.82","Positive","M+K","1","AKSIZPIFQAYJGF","CCN1CCN(CC1)C(=O)Cc1ccc(cc1)Nc1ncc(c(Nc2ccc(cc2)C(=O)Nc2ccccc2Cl)n1)F","C31H31ClFN7O2","2600134894_190819_MAS011_A11.mzXML","Unknown","AKSIZPIFQAYJGF-UHFFFAOYSA-N","aurora-a-inhibitor-i","experimental","N/A","aurora-a-inhibitor-i","2","4616229.88574219",7.40847497857678e-05,620,"","","","RMassBank",2021-06-27 07:40:46,806,"Inhouse","Drug",24,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",587.2211551857
"259.1037","N/A","Positive","[M+H]+","1","RTRQQBHATOEIAF","C([C@@H]1[C@H]([C@H]([C@H](N2C=NC(=C2N)C(=N)O)O1)O)O)O","C9H14N4O5",NA,NA,"RTRQQBHATOEIAF-UUOKFMHZSA-N",NA,NA,NA,"AICA-riboside; LC-tDDA; CE40","2","153.573789",NA,NA,NA,NA,NA,NA,NA,16913,"MASSBANK_MONA","Drug",12,"consensus","Nucleosides, nucleotides, and analogues","Imidazole ribonucleosides and ribonucleotides","",258.0963955807
"283.1805","6.63","Positive","M+H","1","MKUVGSJPVXTADZ","CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C=C(C#N)C#N","C18H22N2O","2600134894_190819_MAS011_A2.mzXML","Unknown","MKUVGSJPVXTADZ-UHFFFAOYSA-N","Malonoben","Unknown","N/A","Malonoben","2","2201274.22583008",0.00154456518367317,772,"","","","RMassBank",2021-06-27 07:41:58,809,"Inhouse","Drug",42,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",282.1731893387
"245.1051","3.67","Positive","M+K","1","RSDOPYMFZBJHRL","C1CCN(C1)CC#CCN2CCCC2=O","C12H18N2O","2600134894_190819_MAS011_A4.mzXML","Unknown","RSDOPYMFZBJHRL-UHFFFAOYSA-N","oxotremorine-sesquifumarate","experimental","N/A","oxotremorine-sesquifumarate","2","43728.1389160156",0.000350016140180552,350,"","","","RMassBank",2021-06-27 07:42:44,812,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Pyrrolidines","N-alkylpyrrolidines",206.1418892103
"454.0795","6.77","Positive","M+NH4","1","IYAYHZZWYNXHEQ","c1cc(cc(c1)S(=O)(=O)N2CCCCCC2)C(=O)Nc3cccc(c3)Br","C19H21BrN2O3S","2600134894_190819_MAS011_A5.mzXML","Unknown","IYAYHZZWYNXHEQ-UHFFFAOYSA-N","AK 7","Unknown","N/A","AK 7","2","6188382.92431641",-0.00145505194694745,870,"","","","RMassBank",2021-06-27 07:45:22,815,"Inhouse","Drug",32,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",436.0456018408
"251.0638","1.15","Positive","M+Na","1","RPQZTTQVRYEKCR","c1cnc(=O)n(c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O","C9H12N2O5","2600134894_190819_MAS011_A6.mzXML","DB03068","RPQZTTQVRYEKCR-WCTZXXKLSA-N","zebularine","experimental","N/A","zebularine","2","4457513.08105469",-0.00128257934719245,121,"","","","RMassBank",2021-06-27 07:45:45,817,"Inhouse","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","",228.0745975061
"240.1594","N/A","Positive","[M+H]+","1","NDAUXUAQIAJITI","CC(C)(C)NCC(O)c1ccc(O)c(CO)c1","C13H21NO3",NA,NA,"NDAUXUAQIAJITI-UHFFFAOYSA-N",NA,NA,NA,"SALBUTAMOL%%CCMSLIB00000079202","2","38596",NA,NA,NA,NA,NA,NA,NA,46160,"GNPS","Drug",68,"consensus","Benzenoids","Benzene and substituted derivatives","Benzyl alcohols",239.1521195456
"161.1073","N/A","Positive","[M+H]+","1","JIVZKJJQOZQXQB","c(c2)ccc(c2)CC(N1)=NCC1","C10H12N2",NA,NA,"JIVZKJJQOZQXQB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO004141%%CCMSLIB00000220802","2","133104093.5",NA,NA,NA,NA,NA,NA,NA,32656,"GNPS","Drug",33,"consensus","Benzenoids","Benzene and substituted derivatives","",160.1000243956
"392.1757","N/A","Positive","[M+H]+","1","YEJCDKJIEMIWRQ","O=C1N(c2ccccc2C1(Cc3ccncc3)Cc4ccncc4)c5ccccc5","C26H21N3O",NA,NA,"YEJCDKJIEMIWRQ-UHFFFAOYSA-N",NA,NA,NA,"MLS000862189-01!Linopirdine%%CCMSLIB00000084946","2","119056",NA,NA,NA,NA,NA,NA,NA,46305,"GNPS","Drug",160,"consensus","Organoheterocyclic compounds","Indoles and derivatives","",391.1684383118
"360.1026","4.71","Positive","M+H","1","BCZUAADEACICHN","Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5","C18H13N7S","2600134894_190819_MAS011_B1.mzXML","DB06314","BCZUAADEACICHN-UHFFFAOYSA-N","SGX523","investigational","N/A","SGX523","2","688412485.838867",0.00201162313717384,458,"","","","RMassBank",2021-06-27 07:47:37,824,"Inhouse","Drug",43,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",359.0952901437
"295.9561","N/A","Positive","[M+H]+","1","JBMKAUGHUNFTOL","C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=N2","C7H6ClN3O4S2",NA,NA,"JBMKAUGHUNFTOL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ325603%%CCMSLIB00005736712","2","42484745.091795",NA,NA,NA,NA,NA,NA,NA,35084,"GNPS","Impurity",100,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",294.9488007866
"306.0231","5.54","Positive","M+H","1","OYYVWNDMOQPMGE","c1cc(c(cc1F)O)c2ccc(o2)/C=C\3/C(=O)NC(=O)S3","C14H8FNO4S","2600134894_190819_MAS011_B2.mzXML","Unknown","OYYVWNDMOQPMGE-UHFFFAOYSA-N","AS 252424","Unknown","N/A","AS 252424","2","11742207.8608398",0.002508604346843,552,"","","","RMassBank",2021-06-27 07:49:51,828,"Inhouse","Drug",69,"consensus","Benzenoids","Phenols","Halophenols",305.0157826404
"394.122","5.2","Positive","M+H","1","XCPGHVQEEXUHNC","COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C","C21H19N3O3S","2600134894_190819_MAS011_B3.mzXML","DB00276","XCPGHVQEEXUHNC-UHFFFAOYSA-N","amsacrine","approved; investigational","N/A","amsacrine","2","553196912.720703",0.00187325437080057,608,"","","","RMassBank",2021-06-27 07:50:12,829,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Benzoquinolines",393.1146881818
"251.1754","N/A","Positive","[M+H]+","1","XSVMFMHYUFZWBK","O=C(Oc1cc(ccc1)[C@@H](N(C)C)C)N(CC)C","C14H22N2O2",NA,NA,"XSVMFMHYUFZWBK-NSHDSACASA-N",NA,NA,NA,"Massbank:EQ284401%%CCMSLIB00005735913","2","982149683",NA,NA,NA,NA,NA,NA,NA,34920,"GNPS","Impurity",5,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxy compounds",250.1681039608
"565.1459","5.56","Positive","M+K","1","CLGRAWDGLMENOD","CC(C)(C(=O)N1CCN(CC1)c2ccc(c(c2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5)C(F)(F)F)O","C27H25F3N4O4","2600134894_190819_MAS011_B5.mzXML","Unknown","CLGRAWDGLMENOD-UHFFFAOYSA-N","TCS 21311","Unknown","N/A","TCS 21311","2","239254.142089844",0.000227181585086897,553,"","","","RMassBank",2021-06-27 07:56:07,834,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",526.1827659117
"581.142","N/A","Positive","[M+H]+","1","BCFGMOOMADDAQU","C1=C(C=C2C(=C1)N=CN=C2NC3=CC=C(C(=C3)Cl)OCC4=CC=CC(=C4)F)C5OC(=CC=5)CNCCS(=O)(C)=O","C29H26ClFN4O4S",NA,NA,"BCFGMOOMADDAQU-UHFFFAOYSA-N",NA,NA,NA,"Lapatinib%%CCMSLIB00000078440","2","207564",NA,NA,NA,NA,NA,NA,NA,45873,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",580.1347079438
"219.1128","N/A","Positive","[M+H]+","1","GMHKMTDVRCWUDX","CCC1(NC(=O)N(C)C1=O)c2ccccc2","C12H14N2O2",NA,NA,"GMHKMTDVRCWUDX-UHFFFAOYSA-N",NA,NA,NA,"MLS002154157-01!Mephenytoin50-12-4%%CCMSLIB00000086074","2","39532",NA,NA,NA,NA,NA,NA,NA,46648,"GNPS","Drug",122,"consensus","Organoheterocyclic compounds","Azolidines","Imidazolidines",218.105503704
"290.1248","4.44","Positive","M+H","1","HWODCHXORCTEGU","CCn1c(=O)c2cc(c(nc2n(c1=O)C3CC3)N)C(=O)N","C13H15N5O3","2600134894_190819_MAS011_B8.mzXML","Unknown","HWODCHXORCTEGU-UHFFFAOYSA-N","A 484954","Unknown","N/A","A 484954","2","45347243.1259766",0.00144176147794318,418,"","","","RMassBank",2021-06-27 08:12:37,838,"Inhouse","Drug",26,"consensus","Organoheterocyclic compounds","Pyridopyrimidines","Pyrido[2,3-d]pyrimidines",289.1174653738
"302.0275","6.28","Positive","M+","1","ZFGXZJKLOFCECI","c1cc(ccc1c2csc(n2)Nc3ccc(cc3)O)Cl","C15H11ClN2OS","2600134894_190819_MAS011_B9.mzXML","Unknown","ZFGXZJKLOFCECI-UHFFFAOYSA-N","SKI-II","experimental","N/A","SKI-II","2","387568649.226562",0.00227294111402453,693,"","","","RMassBank",2021-06-27 08:13:16,840,"Inhouse","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",302.0280373856
"422.1975","N/A","Positive","[M+H]+","1","PKCDDUHJAFVJJB","N=C1NC=CN2C(=NC(C3=CC=C4C=CC(=NC4=C3)C=5C=CC=CC5)=C12)C6CC(O)(C)C6","C26H23N5O",NA,NA,"PKCDDUHJAFVJJB-UHFFFAOYSA-N",NA,NA,NA,"MMV676605","2","177.47",NA,NA,NA,NA,NA,NA,NA,9046,"MASSBANK_MONA","Drug",16,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Phenylquinolines",421.1902363864
"249.0692","N/A","Positive","[M+H]+","1","ZJKNESGOIKRXQY","CSc1ccc(cc1)C(=O)c2[nH]c(O)nc2C","C12H12N2O2S",NA,NA,"ZJKNESGOIKRXQY-UHFFFAOYSA-N",NA,NA,NA,"MLS001335964-01!Enoximone77671-31-9%%CCMSLIB00000085371","2","46180",NA,NA,NA,NA,NA,NA,NA,46447,"GNPS","Drug",154,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",248.0619243298
"504.1605","5.73","Positive","M+K","1","NPUXORBZRBIOMQ","Cc1cc(cc(c1)OCc2ccc(cc2)CN3CCC[C@@H]3CO)CS(=O)(=O)c4ccccc4","C27H31NO4S","2600134894_190819_MAS011_C11.mzXML","Unknown","NPUXORBZRBIOMQ-RUZDIDTESA-N","PF 543 hydrochloride","Unknown","N/A","PF 543 hydrochloride","2","7683481.95947266",0.0007802887432309,676,"","","","RMassBank",2021-06-27 08:16:00,847,"Inhouse","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonyl compounds",465.1973551787
"578.2164","5.27","Positive","M+K","1","CPMDPSXJELVGJG","CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5","C31H33N5O4","2600134894_190819_MAS011_C12.mzXML","Unknown","CPMDPSXJELVGJG-UHFFFAOYSA-N","Nintedanib","Unknown","N/A","Nintedanib","2","841653.742919922",0.000107901908461729,550,"","","","RMassBank",2021-06-27 08:16:57,850,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",539.2532305737
"137.0709","1.84","Positive","M+H","1","GSCPDZHWVNUUFI","c1cc(cc(c1)N)C(=O)N","C7H8N2O","2600134894_190819_MAS011_C2.mzXML","Unknown","GSCPDZHWVNUUFI-UHFFFAOYSA-N","3-amino-benzamide","experimental","N/A","3-amino-benzamide","2","10822267.7028809",0.00320119439355107,169,"","","","RMassBank",2021-06-27 08:17:12,851,"Inhouse","Drug",11,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",136.0636388893
"143.1179","1.69","Positive","M+H","1","YSDBJKNOEWSFGA","CC(=O)N1CCN(CC1)C","C7H14N2O","2600134894_190819_MAS011_C4.mzXML","Unknown","YSDBJKNOEWSFGA-UHFFFAOYSA-N","1-acetyl-4-methylpiperazine","experimental","N/A","1-acetyl-4-methylpiperazine","2","48136931.2558594",0.00306174679920255,159,"","","","RMassBank",2021-06-27 08:17:26,852,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",142.1105890819
"283.0439","0.96","Positive","M+K","1","NMUSYJAQQFHJEW","C([C@@H]1[C@H]([C@H]([C@H](n2cnc(=N)nc2O)O1)O)O)O","C8H12N4O5","2600134894_190819_MAS011_C6.mzXML","DB00928","NMUSYJAQQFHJEW-KVTDHHQDSA-N","azacitidine","approved; investigational","N/A","azacitidine","2","110902.804199219",0.000238799495945596,94,"","","","RMassBank",2021-06-27 08:17:59,855,"Inhouse","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",244.0807455165
"507.2256","4.92","Positive","M+K","1","ACRHBAYQBXXRTO","CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)C[C@H]3Cc4c3cc(c(c4)OC)OC","C27H36N2O5","2600134894_190819_MAS011_C7.mzXML","DB09083","ACRHBAYQBXXRTO-OAQYLSRUSA-N","Ivabradine","approved","N/A","Ivabradine","2","4671431.12084961",0.000149027701988119,524,"","","","RMassBank",2021-06-27 08:19:23,858,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Benzazepines","",468.2623982765
"302.1751","N/A","Positive","[M+H]+","1","JRWZLRBJNMZMFE","[H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c(O[H])c(O[H])c([H])1","C18H23NO3",NA,NA,"JRWZLRBJNMZMFE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771546","2","27025.595871",NA,NA,NA,NA,NA,NA,NA,40918,"GNPS","Drug",8,"consensus","Benzenoids","Phenols","Benzenediols",301.1677696098
"456.1796","4.83","Positive","M+K","1","DEEOXSOLTLIWMG","COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N","C24H27N5O2","2600134894_190819_MAS011_D1.mzXML","Unknown","DEEOXSOLTLIWMG-UHFFFAOYSA-N","CP-673451","experimental","N/A","CP-673451","2","984490.934814453",0.000147290216497091,497,"","","","RMassBank",2021-06-27 08:20:40,863,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",417.2164511369
"239.0739","N/A","Positive","[M+H]+","1","POGQSBRIGCQNEG","NC(=O)c1cn(Cc2c(F)cccc2F)nn1","C10H8F2N4O",NA,NA,"POGQSBRIGCQNEG-UHFFFAOYSA-N",NA,NA,NA,"MLS001332513-01!Rufinamide%%CCMSLIB00000084973","2","59844",NA,NA,NA,NA,NA,NA,NA,46316,"GNPS","Drug",123,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",238.0665932997
"453.2159","4.54","Positive","M+","1","MLSAQOINCGAULQ","CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4ccc\5c(c4)CC/C5=N\O","C27H27N5O2","2600134894_190819_MAS011_D11.mzXML","Unknown","MLSAQOINCGAULQ-UHFFFAOYSA-N","SB 590885","Unknown","N/A","SB 590885","2","13354399.546875",0.000854318536111728,480,"","","","RMassBank",2021-06-27 08:21:58,868,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",453.2164511369
"552.154","5.46","Positive","M+Na","1","UBPYILGKFZZVDX","CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC","C26H29Cl2N5O3","2600134894_190819_MAS011_D12.mzXML","DB06616","UBPYILGKFZZVDX-UHFFFAOYSA-N","bosutinib","approved","N/A","bosutinib","2","8651609.92749023",-0.000715578092953071,588,"","","","RMassBank",2021-06-27 08:23:17,871,"Inhouse","Drug",53,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",529.1647212432
"661.3712","7.48","Positive","M+K","1","XDHNQDDQEHDUTM","[H][C@]1([C@H](/C=C/C=C(/C[C@@H]([C@@H]([C@@H](/C=C(/C=C(/C(=O)O1)\OC)\C)C)O)C)\C)OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O","C35H58O9","2600134894_190819_MAS011_D2.mzXML","DB06733","XDHNQDDQEHDUTM-JQWOJBOSSA-N","Bafilomycin A1","experimental","N/A","Bafilomycin A1","2","7248859.37524414",0.00011399156719841,983,"","","","RMassBank",2021-06-27 08:24:55,873,"Inhouse","Drug",47,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","",622.4080594607
"471.0808","6.68","Positive","M+NH4","1","LWUSZIVDPJPVBW","c1cc(cc(c1)OS(=O)(=O)CCCC(F)(F)F)Oc2cccc(c2C#N)C(F)(F)F","C18H13F6NO4S","2600134894_190819_MAS011_D3.mzXML","Unknown","LWUSZIVDPJPVBW-UHFFFAOYSA-N","Bay 59-3074","Unknown","N/A","Bay 59-3074","2","209322737.193359",-7.81378526731549e-05,733,"","","","RMassBank",2021-06-27 08:28:11,877,"Inhouse","Drug",64,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",453.0469238009
"419.1854","5.03","Positive","M+Na","1","SRSGVKWWVXWSJT","Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4NC3=O)F","C22H25FN4O2","2600134894_190819_MAS011_D4.mzXML","Unknown","SRSGVKWWVXWSJT-UHFFFAOYSA-N","Toceranib","Unknown","N/A","Toceranib","2","4415501.57128906",-0.000733349215359667,554,"","","","RMassBank",2021-06-27 08:29:02,879,"Inhouse","Drug",16,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",396.1961302675
"456.1796","6.7","Positive","M+K","1","LQPGVGSKBNXQDU","CCOC(=O)CCNc1cc(nc(n1)c2cccnc2)N3CCc4ccccc4CC3","C24H27N5O2","2600134894_190819_MAS011_D5.mzXML","Unknown","LQPGVGSKBNXQDU-UHFFFAOYSA-N","GSK J5","Unknown","N/A","GSK J5","2","191212.899658203",0.000147290091889557,830,"","","","RMassBank",2021-06-27 08:29:53,882,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",417.2164511369
"500.1596","4.96","Positive","M+K","1","QSYLKMKIVWJAAK","Cc1cc(nc(n1)N)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4ccnc5c4cccc5","C27H23N7O","2600134894_190819_MAS011_D6.mzXML","Unknown","QSYLKMKIVWJAAK-UHFFFAOYSA-N","SGI-1027","experimental","N/A","SGI-1027","2","218622.584960938",0.000118543566006662,558,"","","","RMassBank",2021-06-27 08:30:29,885,"Inhouse","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",461.1963843968
"289.2274","N/A","Positive","[M+H]+","1","LEBVLXFERQHONN","CCCCN1CCCCC1/C(=N/C2=C(C=CC=C2C)C)/O","C18H28N2O",NA,NA,"LEBVLXFERQHONN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ330505%%CCMSLIB00005734926","2","1987211601.25",NA,NA,NA,NA,NA,NA,NA,34702,"GNPS","Impurity",15,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",288.2201395313
"235.1805","N/A","Positive","[M+H]+","1","NNJVILVZKWQKPM","CCN(CC)CC(=O)NC1=C(C)C=CC=C1C","C14H22N2O",NA,NA,"NNJVILVZKWQKPM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU121206%%CCMSLIB00005777179","2","1357436",NA,NA,NA,NA,NA,NA,NA,42642,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Xylenes",234.1731893387
"591.0908","6.08","Positive","M+","1","VAVXGGRQQJZYBL","c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I","C23H26IN7O2S","2600134894_190819_MAS011_E1.mzXML","Unknown","VAVXGGRQQJZYBL-UHFFFAOYSA-N","BX-795","experimental","N/A","BX-795","2","1873521.38354492",273391.240267803,758,"","","","RMassBank",2021-06-27 08:38:16,895,"Inhouse","Drug",66,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",464.1868448052
"230.999","N/A","Positive","[M+H]+","1","GDLBFKVLRPITMI","CC1=NS(=O)(=O)c2cc(Cl)ccc2N1","C8H7ClN2O2S",NA,NA,"GDLBFKVLRPITMI-UHFFFAOYSA-N",NA,NA,NA,"MLS001076071-01!%%CCMSLIB00000086190","2","48916",NA,NA,NA,NA,NA,NA,NA,46680,"GNPS","Drug",139,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",229.9916518793
"288.1594","N/A","Positive","[M+H]+","1","ASUTZQLVASHGKV","COc1ccc2CN(C)CCC34C=CC(O)CC4Oc1c23","C17H21NO3",NA,NA,"ASUTZQLVASHGKV-UHFFFAOYSA-N",NA,NA,NA,"MLS000766281-01!%%CCMSLIB00000080570","2","81404",NA,NA,NA,NA,NA,NA,NA,46244,"GNPS","Drug",176,"consensus","Alkaloids and derivatives","Amaryllidaceae alkaloids","Galanthamine-type amaryllidaceae alkaloids",287.1521195456
"411.1975","5.61","Positive","M+","1","WNTYBHLDCKXEOT","CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCN(CC4)CCO","C23H29N3O2S","2600134894_190819_MAS011_E2.mzXML","DB01063","WNTYBHLDCKXEOT-UHFFFAOYSA-N","acetophenazine","approved","N/A","acetophenazine","2","144451998.984375",0.00172031875220501,626,"","","","RMassBank",2021-06-27 08:41:45,904,"Inhouse","Drug",22,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",411.1980238807
"212.0931","4.76","Positive","M+H","1","KKDPIZPUTYIBFX","c1ccc(cc1)n2c3c(cn2)c(ncn3)N","C11H9N5","2600134894_190819_MAS011_E3.mzXML","Unknown","KKDPIZPUTYIBFX-UHFFFAOYSA-N","PP 3","Unknown","N/A","PP 3","2","399518716.292969",0.00200473669395457,460,"","","","RMassBank",2021-06-27 08:42:02,905,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",211.0857713149
"345.1153","N/A","Positive","[M+H]+","1","VNFPBHJOKIVQEB","Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4","C22H17ClN2",NA,NA,"VNFPBHJOKIVQEB-UHFFFAOYSA-N",NA,NA,NA,"MLS000028502-01!CLOTRIMAZOLE23593-75-1%%CCMSLIB00000084767","2","667932",NA,NA,NA,NA,NA,NA,NA,46255,"GNPS","Drug",172,"consensus","Benzenoids","Triphenyl compounds","",344.1080022661
"223.119","N/A","Positive","[M+H]+","1","APIXJSLKIYYUKG","CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12","C10H14N4O2",NA,NA,"APIXJSLKIYYUKG-UHFFFAOYSA-N",NA,NA,NA,"MLS001056732-01!3-Isobutyl-1-methylxanthine%%CCMSLIB00000085599","2","74956",NA,NA,NA,NA,NA,NA,NA,46512,"GNPS","Drug",131,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",222.1116517144
"352.1292","4.33","Positive","M+NH4","1","HPTXLHAHLXOAKV","c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N3C(=O)c4ccccc4C3=O","C19H14N2O4","2600134894_190819_MAS011_E6.mzXML","Unknown","HPTXLHAHLXOAKV-INIZCTEOSA-N","RG108","experimental","N/A","RG108","2","324732.454589844",-0.00134072745612864,403,"","","","RMassBank",2021-06-27 08:43:57,913,"Inhouse","Drug",20,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",334.0953329482
"300.2897","N/A","Positive","[M+H]+","1","WWUZIQQURGPMPG","CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO","C18H37NO2",NA,NA,"WWUZIQQURGPMPG-KRWOKUGFSA-N",NA,NA,NA,"MLS001332469-01!D-Sphingosine123-78-4%%CCMSLIB00000084972","2","146952",NA,NA,NA,NA,NA,NA,NA,46315,"GNPS","Drug",162,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",299.2824054371
"355.1241","6.55","Positive","M+K","1","XRZYELWZLNAXGE","CC(C)(C)c1cc(cc(c1O)C(C)(C)C)/C=C(\C#N)/C(=S)N","C18H24N2OS","2600134894_190819_MAS011_E8.mzXML","Unknown","XRZYELWZLNAXGE-UHFFFAOYSA-N","AG 879","Unknown","N/A","AG 879","2","167797.366699219",0.00111282419513574,857,"","","","RMassBank",2021-06-27 08:46:34,918,"Inhouse","Drug",15,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",316.1609100929
"341.0926","6.87","Positive","M+","1","YBLWOZUPHDKFOT","Cc1cc(c2ccccc2n1)NC(=O)Nc3cc(ccc3OC)Cl","C18H16ClN3O2","2600134894_190819_MAS011_E9.mzXML","Unknown","YBLWOZUPHDKFOT-UHFFFAOYSA-N","PQ-401","experimental","N/A","PQ-401","2","180040891.492188",0.00108091111607089,954,"","","","RMassBank",2021-06-27 08:47:55,921,"Inhouse","Drug",34,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","",341.0930804834
"378.1537","5.5","Positive","M+Na","1","HEQDZPHDVAOBLN","CC(C)c1ccc(cc1)NC(=O)Cn2cnc3c2c(=O)n(c(=O)n3C)C","C18H21N5O3","2600134894_190819_MAS011_F1.mzXML","Unknown","HEQDZPHDVAOBLN-UHFFFAOYSA-N","HC-030031","experimental","N/A","HC-030031","2","8570094.85644531",-0.000884056699727405,551,"","","","RMassBank",2021-06-27 08:49:23,923,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",355.1644155664
"436.2078","6.34","Positive","M+NH4","1","SVMHYHIZWOJKDL","CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC","C21H26N2O7","2600134894_190819_MAS011_F11.mzXML","Unknown","SVMHYHIZWOJKDL-UHFFFAOYSA-N","5-O-(2-Methoxyethyl) 3-O-propan-2-yl 2_6-dimethyl-4-(3-nitrophenyl)-3_4-dihydropyridine-3_5-dicarboxylate","Unknown","N/A","5-O-(2-Methoxyethyl) 3-O-propan-2-yl 2_6-dimethyl-4-(3-nitrophenyl)-3_4-dihydropyridine-3_5-dicarboxylate","2","8232472.12133789",-0.00109949710047532,675,"","","","RMassBank",2021-06-27 08:51:02,927,"Inhouse","Drug",21,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",418.1739771997
"346.1014","6.35","Positive","M+Na","1","SCTZUZTYRMOMKT","c1ccc(cc1)C(c2ccc(cc2)F)(c3ccc(cc3)F)C(=O)N","C20H15F2NO","2600134894_190819_MAS011_F12.mzXML","DB06280","SCTZUZTYRMOMKT-UHFFFAOYSA-N","senicapoc","investigational","N/A","senicapoc","2","1910739.05322266",-0.00077638879788745,670,"","","","RMassBank",2021-06-27 08:51:58,929,"Inhouse","Drug",5,"consensus","Benzenoids","Triphenyl compounds","",323.1121465088
"395.1339","4.56","Positive","M+Na","1","PDMUGYOXRHVNMO","c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3","C19H16N8O","2600134894_190819_MAS011_F2.mzXML","DB12848","PDMUGYOXRHVNMO-UHFFFAOYSA-N","PF-04217903","investigational","N/A","PF-04217903","2","490675.255859375",-0.000873651198930976,442,"","","","RMassBank",2021-06-27 08:52:34,931,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","",372.1446831773
"609.1899","6.26","Positive","M+K","1","BMGQWWVMWDBQGC","[H][C@]12C[C@H]([C@H]([C@](O1)(n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5CNC8=O)C)OC)N(C)C(=O)c9ccccc9","C35H30N4O4","2600134894_190819_MAS011_F3.mzXML","DB06595","BMGQWWVMWDBQGC-IIFHNQTCSA-N","midostaurin","approved; investigational","N/A","midostaurin","2","453210.969238281",0.000111444067484867,654,"","","","RMassBank",2021-06-27 08:55:05,934,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",570.2266814722
"506.1985","5.65","Positive","M+Na","1","BWZJBXAPRCVCKQ","c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6","C28H29N5OS","2600134894_190819_MAS011_F4.mzXML","Unknown","BWZJBXAPRCVCKQ-UHFFFAOYSA-N","IKK-16","experimental","N/A","IKK-16","2","12692477.4736328",-4.13064896479053e-05,567,"","","","RMassBank",2021-06-27 08:56:30,936,"Inhouse","Drug",12,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",483.209257269
"422.0323","6.63","Positive","M+K","1","HAQDEJPEAKWAAM","CCOC(=O)C1=C(NC(=C([C@H]1c2cccc(c2Cl)Cl)C(=O)OC)C)C","C18H19Cl2NO4","2600134894_190819_MAS011_F6.mzXML","Unknown","HAQDEJPEAKWAAM-UHFFFAOYSA-N","5-O-Ethyl 3-O-methyl 4-(2_3-dichlorophenyl)-2_6-dimethyl-3_4-dihydropyridine-3_5-dicarboxylate","Unknown","N/A","5-O-Ethyl 3-O-methyl 4-(2_3-dichlorophenyl)-2_6-dimethyl-3_4-dihydropyridine-3_5-dicarboxylate","2","518122.351806641",5.82674569589415e-05,715,"","","","RMassBank",2021-06-27 08:59:27,940,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",383.0690895235
"212.0818","N/A","Positive","[M+H]+","1","PZRHRDRVRGEVNW","N#CC(C(=O)2)=CC(=C(C)N2)c(c1)ccnc1","C12H9N3O",NA,NA,"PZRHRDRVRGEVNW-UHFFFAOYSA-N",NA,NA,NA,"Milrinone","2","7220",NA,NA,NA,NA,NA,NA,NA,24747,"MASSBANK_EU","Drug",102,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Bipyridines and oligopyridines",211.0745379266
"455.2904","N/A","Positive","[M+H]+","1","SGTNSNPWRIOYBX","COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC","C27H38N2O4",NA,NA,"SGTNSNPWRIOYBX-UHFFFAOYSA-N",NA,NA,NA,"Verapamil","2","1154",NA,NA,NA,NA,NA,NA,NA,27610,"MASSBANK_EU","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylbutylamines",454.2831337186
"530.0871","5.23","Positive","M+K","1","HESLKTSGTIBHJU","CS(=O)(=O)c1cccc(c1)CNc2c(cnc(n2)Nc3ccc4c(c3)CCC(=O)N4)C(F)(F)F","C22H20F3N5O3S","2600134894_190819_MAS011_F9.mzXML","Unknown","HESLKTSGTIBHJU-UHFFFAOYSA-N","PF-573228","experimental","N/A","PF-573228","2","440347.197265625",0.000822111671084062,514,"","","","RMassBank",2021-06-27 09:05:33,949,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",491.1238708243
"532.2341","5.55","Positive","M+","1","HZTYDQRUAWIZRE","CNC(=O)c1c(cccc1F)Nc2c3cc[nH]c3nc(n2)Nc4cc5c(cc4OC)CCN5C(=O)CN(C)C","C27H29FN8O3","2600134894_190819_MAS011_G10.mzXML","Unknown","HZTYDQRUAWIZRE-UHFFFAOYSA-N","GSK1838705A","experimental","N/A","GSK1838705A","2","5232414.71875",0.000731427513584969,624,"","","","RMassBank",2021-06-27 09:11:48,954,"Inhouse","Drug",21,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",532.2346410388
"456.0277","6.74","Positive","M+Na","1","SVENPFFEMUOOGK","c1cc2c(cccn2)c(c1)NC(=O)/C(=C/c3ccc(o3)c4cc(ccc4Cl)Cl)/C#N","C23H13Cl2N3O2","2600134894_190819_MAS011_G11.mzXML","Unknown","SVENPFFEMUOOGK-UHFFFAOYSA-N","AGK 2","Unknown","N/A","AGK 2","2","218566.795898438",-0.000835495766378505,745,"","","","RMassBank",2021-06-27 09:12:20,956,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","",433.0384580971
"640.1672","5.77","Positive","M+","1","OYONTEXKYJZFHA","Cc1c([nH]c(c1C(=O)N2CCC[C@@H]2CN3CCCC3)C)/C=C\4/c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl","C32H34Cl2N4O4S","2600134894_190819_MAS011_G12.mzXML","Unknown","OYONTEXKYJZFHA-OAQYLSRUSA-N","PHA 665752","Unknown","N/A","PHA 665752","2","1794609959.45312",0.000995819099288132,631,"","","","RMassBank",2021-06-27 09:22:19,959,"Inhouse","Drug",58,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",640.1677577106
"231.0199","4.46","Positive","M+H","1","MFTRZTMMARHQDC","c1cc(c(c(c1)Cl)C=NNC(=N)N)Cl","C8H8Cl2N4","2600134894_190819_MAS011_G2.mzXML","Unknown","MFTRZTMMARHQDC-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","390024020.609375",0.00160371801000451,418,"","","","RMassBank",2021-06-27 09:22:39,960,"Inhouse","Drug",17,"consensus","","","",230.0125776976
"221.0709","5.41","Positive","M+H","1","ACPOUJIDANTYHO","c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O","C14H8N2O","2600134894_190819_MAS011_G3.mzXML","DB01782","ACPOUJIDANTYHO-UHFFFAOYSA-N","pyrazolanthrone","experimental","N/A","pyrazolanthrone","2","17938602.2087402",0.00198484126089016,529,"","","","RMassBank",2021-06-27 09:22:55,961,"Inhouse","Drug",9,"consensus","Benzenoids","Anthracenes","",220.0636388893
"344.2333","N/A","Positive","[M+H]+","1","PUFQVTATUTYEAL","CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1","C20H29N3O2",NA,NA,"PUFQVTATUTYEAL-UHFFFAOYSA-N",NA,NA,NA,"MLS001148085-01!85-79-0%%CCMSLIB00000085301","2","1821916",NA,NA,NA,NA,NA,NA,NA,46424,"GNPS","Drug",189,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",343.2259531907
"212.1281","1.69","Positive","M+H","1","JWZZKOKVBUJMES","CC(C)NC[C@@H](c1ccc(c(c1)O)O)O","C11H17NO3","2600134894_190819_MAS011_G5.mzXML","DB01064","JWZZKOKVBUJMES-UHFFFAOYSA-N","isoprenaline","approved; investigational","N/A","isoprenaline","2","10143178.8447266",0.00206898895956133,167,"","","","RMassBank",2021-06-27 09:23:53,965,"Inhouse","Drug",16,"consensus","Benzenoids","Phenols","Benzenediols",211.1208194172
"524.1695","5.93","Positive","M+K","1","INTPTKHSGKBHHW","COc1cc2c(cc1OC)ncnc2N3CCN(CC3)C(=O)Nc4ccc(cc4)Oc5ccccc5","C27H27N5O4","2600134894_190819_MAS011_G8.mzXML","Unknown","INTPTKHSGKBHHW-UHFFFAOYSA-N","PDGF Receptor Tyrosine Kinase Inhibitor III","Unknown","N/A","PDGF Receptor Tyrosine Kinase Inhibitor III","2","232911.180664062",0.000120172600194574,677,"","","","RMassBank",2021-06-27 09:24:51,968,"Inhouse","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",485.2062803811
"524.1262","5.5","Positive","M+K","1","ULXXDDBFHOBEHA","CN(C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F","C24H25ClFN5O3","2600134894_190819_MAS011_G9.mzXML","DB08916","ULXXDDBFHOBEHA-INIZCTEOSA-N","N-[4-(3-Chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide","approved","N/A","N-[4-(3-Chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide","2","205549.902832031",0.000105491175456389,590,"","","","RMassBank",2021-06-27 09:27:46,971,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",485.1629716048
"383.1478","5.57","Positive","M+Na","1","BXYDVWIAGDJBEC","CN(C)CCNC(=O)c1cccn2c1nc3cc4ccccc4cc3c2=O","C21H20N4O2","2600134894_190819_MAS011_H1.mzXML","Unknown","BXYDVWIAGDJBEC-UHFFFAOYSA-N","BMH 21","Unknown","N/A","BMH 21","2","9478796.44970703",-0.00085321954172944,658,"","","","RMassBank",2021-06-27 09:28:08,973,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Pyridopyrimidines","",360.158601907
"539.1168","7","Positive","M+K","1","LLLQTDSSHZREGW","CN(C/C=C/c1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC","C26H29ClN2O4S","2600134894_190819_MAS011_H10.mzXML","Unknown","LLLQTDSSHZREGW-AATRIKPKSA-N","KN-93","experimental","N/A","KN-93","2","1372191.33764648",0.000664773752440722,981,"","","","RMassBank",2021-06-27 09:36:00,976,"Inhouse","Drug",58,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",500.1536318297
"475.2122","N/A","Positive","[M+H]+","1","BNRNXUUZRGQAQC","CCCc1nn(C)c2c(O)nc(nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4","C22H30N6O4S",NA,NA,"BNRNXUUZRGQAQC-UHFFFAOYSA-N",NA,NA,NA,"MLS001240224-01!sildenafil%%CCMSLIB00000085187","2","462704",NA,NA,NA,NA,NA,NA,NA,46383,"GNPS","Impurity",181,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",474.2049001726
"260.0944","5.42","Positive","M+","1","UJJUKZPBUMCSJZ","c1ccc2c(c1)ccc(n2)/C=C/C(=O)c3ccncc3","C17H12N2O","2600134894_190819_MAS011_H12.mzXML","Unknown","UJJUKZPBUMCSJZ-BQYQJAHWSA-N","PFK-015","experimental","N/A","PFK-015","2","49440094.1875",0.00156247403345139,600,"","","","RMassBank",2021-06-27 09:38:23,982,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","",260.0949390177
"363.2179","7.8","Positive","M+NH4","1","BIODYGOZWZNCAG","c1ccc(cc1)NC(=O)N2CCC(CC2)Cc3cc4ccccc4nc3","C22H23N3O","2600134894_190819_MAS011_H3.mzXML","Unknown","BIODYGOZWZNCAG-UHFFFAOYSA-N","PF 750","Unknown","N/A","PF 750","2","127247.656005859",-0.00129924554565014,1129,"","","","RMassBank",2021-06-27 09:39:16,986,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","",345.184088376
"577.0041","6.64","Positive","M+Na","1","HLCDNLNLQNYZTK","c1ccc(cc1)C(c2ccccc2)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc3ccc(c(c3)[N+](=O)[O-])F","C23H18Cl3FN4O3S","2600134894_190819_MAS011_H4.mzXML","Unknown","HLCDNLNLQNYZTK-UHFFFAOYSA-N","CGK-733","experimental","N/A","CGK-733","2","116015660.12793",-0.000153914519436215,842,"","","","RMassBank",2021-06-27 10:01:18,989,"Inhouse","Drug",199,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",554.0148984849
"332.0978","7.07","Positive","M+","1","WQGDQGAFSDMBLA","c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CCCC4)C#N","C20H16N2OS","2600134894_190819_MAS011_H5.mzXML","Unknown","WQGDQGAFSDMBLA-UHFFFAOYSA-N","TCS JNK 5a","Unknown","N/A","TCS JNK 5a","2","2948227.89086914",0.00215596356074438,961,"","","","RMassBank",2021-06-27 10:02:05,993,"Inhouse","Drug",15,"consensus","Benzenoids","Naphthalenes","Naphthalenecarboxylic acids and derivatives",332.0983098361
"331.1781","4.56","Positive","M+Na","1","UCEWGESNIULAGX","CC(C)NCCCC1(c2ccccc2-c3c1cccc3)C(=O)N","C20H24N2O","2600134894_190819_MAS011_H7.mzXML","DB00192","UCEWGESNIULAGX-UHFFFAOYSA-N","Indecainide","approved","N/A","Indecainide","2","6721662.07128906",-0.000950574110022446,479,"","","","RMassBank",2021-06-27 10:02:35,995,"Inhouse","Drug",2,"consensus","Benzenoids","Fluorenes","",308.1888394029
"319.0747","4.81","Positive","M+H","1","NCNRHFGMJRPRSK","[H]N(c1ccccc1)S(=O)(=O)c2cccc(c2)/C=C/C(=O)N([H])O[H]","C15H14N2O4S","2600134894_190819_MAS011_H8.mzXML","DB05015","NCNRHFGMJRPRSK-MDZDMXLPSA-N","Belinostat","approved; investigational","N/A","Belinostat","2","7264282.06494141",0.00232513181375447,531,"","","","RMassBank",2021-06-27 10:03:19,996,"Inhouse","Drug",72,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","",318.0674036382
"172.1332","N/A","Positive","[M+H]+","1","UGJMXCAKCUNAIE","C1CCCC(C1)(CC(O)=O)CN","C9H17NO2",NA,NA,"UGJMXCAKCUNAIE-UHFFFAOYSA-N",NA,NA,NA,"Gabapentin%%CCMSLIB00000078453","2","55928",NA,NA,NA,NA,NA,NA,NA,45877,"GNPS","Drug",83,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",171.1259047951
"407.1326","6.09","Positive","M+NH4","1","XVOKFRPKSAWELK","Cc1cc(on1)C(=O)Nc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F","C19H14F3N3O3","2600134895_190814_MAS011_A1.mzXML","Unknown","XVOKFRPKSAWELK-UHFFFAOYSA-N","T 5601640","Unknown","N/A","T 5601640","2","40150107.4248047",-0.00101983809363955,652,"","","","RMassBank",2021-06-27 10:06:16,1000,"Inhouse","Drug",46,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",389.0987019313
"250.1034","0.88","Positive","M+NH4","1","OIURYJWYVIAOCW","[H][C@@]12[C@H]([C@H]([C@@H]([C@H](N1C(=O)C(=O)N2)CO)O)O)O","C8H12N2O6","2600134895_190814_MAS011_A10.mzXML","DB02742","OIURYJWYVIAOCW-PQMKYFCFSA-N","kifunensine","experimental","N/A","kifunensine","2","10302416.0498047",-0.00190365005161572,78,"","","","RMassBank",2021-06-27 10:07:35,1004,"Inhouse","Drug",50,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",232.0695121282
"239.1026","N/A","Positive","[M+H]+","1","WKGXYQFOCVYPAC","NC(=O)OCC(COC(=O)N)c1ccccc1","C11H14N2O4",NA,NA,"WKGXYQFOCVYPAC-UHFFFAOYSA-N",NA,NA,NA,"Felbamate%%CCMSLIB00000079119","2","25544",NA,NA,NA,NA,NA,NA,NA,46106,"GNPS","Drug",33,"consensus","Benzenoids","Benzene and substituted derivatives","",238.0953329482
"419.1555","7.54","Positive","M+NH4","1","YUXMTDYHFPRPLG","c1ccc(cc1)CCCCCCNS(=O)(=O)c2cccc3c2cccc3Cl","C22H24ClNO2S","2600134895_190814_MAS011_A2.mzXML","Unknown","YUXMTDYHFPRPLG-UHFFFAOYSA-N","SC-9","experimental","N/A","SC-9","2","5258843.54785156",-0.000438284383656755,978,"","","","RMassBank",2021-06-27 10:11:47,1010,"Inhouse","Drug",45,"consensus","Benzenoids","Naphthalenes","Naphthalene sulfonic acids and derivatives",401.1216034198
"459.071","6.6","Positive","M+K","1","MENNDDDTIIZDDN","Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cccc4)C","C22H20N4OS2","2600134895_190814_MAS011_A3.mzXML","Unknown","MENNDDDTIIZDDN-UHFFFAOYSA-N","SirReal 2","Unknown","N/A","SirReal 2","2","184644.720703125",0.00151434264003689,770,"","","","RMassBank",2021-06-27 10:13:01,1013,"Inhouse","Drug",10,"consensus","Benzenoids","Naphthalenes","",420.1078286649
"808.3539","N/A","Positive","[M+H]+","1","ZDZOTLJHXYCWBA","CC(=O)O[C@]12CO[C@@H]2C[C@H](O)[C@]3(C)[C@@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C","C43H53NO14",NA,NA,"ZDZOTLJHXYCWBA-BSEPLHNVSA-N",NA,NA,NA,"DOCETAXEL%%CCMSLIB00000078972","2","162720",NA,NA,NA,NA,NA,NA,NA,46014,"GNPS","Impurity",191,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",807.3465814159
"335.1662","4.11","Positive","M+","1","AMKVXSZCKVJAGH","CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C3CCN(CC3)C","C17H25N3O2S","2600134895_190814_MAS011_A6.mzXML","DB00952","AMKVXSZCKVJAGH-UHFFFAOYSA-N","naratriptan","approved; investigational","N/A","naratriptan","2","61044963.2734375",0.00211176060699926,383,"","","","RMassBank",2021-06-27 10:20:30,1019,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",335.1667237523
"293.0211","5.07","Positive","M+K","1","COCYGNDCWFKTMF","c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)O)O","C15H10O4","2600134895_190814_MAS011_A7.mzXML","Unknown","COCYGNDCWFKTMF-UHFFFAOYSA-N","7_8-Dihydroxyflavone","Unknown","N/A","7_8-Dihydroxyflavone","2","1883273.31762695",0.00030950238466516,508,"","","","RMassBank",2021-06-27 10:20:51,1021,"Inhouse","Drug",6,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",254.0578848094
"335.1478","5.58","Positive","M+Na","1","GWQPCBPAOAFXSJ","CCN(CC)c1ccc(c(c1)O)/C=N/NC(=O)c2ccncc2","C17H20N4O2","2600134895_190814_MAS011_A9.mzXML","Unknown","GWQPCBPAOAFXSJ-UHFFFAOYSA-N","RSVA 405","Unknown","N/A","RSVA 405","2","18786102.3059082",-0.000975417963652698,581,"","","","RMassBank",2021-06-27 10:21:47,1023,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",312.158601907
"508.0994","4.15","Positive","M+K","1","CJGYSWNGNKCJSB","CCCC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC","C18H24N5O8P","2600134895_190814_MAS011_B1.mzXML","DB13242","CJGYSWNGNKCJSB-YVLZZHOMSA-M","Dibutyryl-cAMP_ sodium salt","experimental","N/A","Dibutyryl-cAMP_ sodium salt","2","130150.6875",0.000344205929830174,371,"","","","RMassBank",2021-06-27 10:25:03,1026,"Inhouse","Drug",20,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Cyclic purine nucleotides",469.1362252832
"478.2467","6.67","Positive","M+K","1","JJUUTJCZMGZJDZ","CCCCCCOc1cc2c(cc1N(C)c3ncc(cn3)C(=O)O)C(CCC2(C)C)(C)C","C26H37N3O3","2600134895_190814_MAS011_B10.mzXML","Unknown","JJUUTJCZMGZJDZ-UHFFFAOYSA-N","PA 452","Unknown","N/A","PA 452","2","1436668.10351562",0.000155758001550872,745,"","","","RMassBank",2021-06-27 10:25:49,1029,"Inhouse","Drug",5,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",439.2834680696
"412.1894","4.91","Positive","M+","1","GRGYFHNWICGOLR","c1cc(ccc1CNC2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)O","C25H24N4O2","2600134895_190814_MAS011_B12.mzXML","Unknown","GRGYFHNWICGOLR-UHFFFAOYSA-N","TCS 2312","Unknown","N/A","TCS 2312","2","1624098.82055664",0.00095269487830922,542,"","","","RMassBank",2021-06-27 10:26:28,1032,"Inhouse","Drug",17,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",412.1899020354
"385.0995","5.47","Positive","M+Na","1","XUKGFHHTSUKORV","c1cc(cnc1)C(=O)Nc2nc3cc(cc(n3n2)NC4CC4)C(F)(F)F","C16H13F3N6O","2600134895_190814_MAS011_B2.mzXML","Unknown","XUKGFHHTSUKORV-UHFFFAOYSA-N","MSC 2032964A","Unknown","N/A","MSC 2032964A","2","18091053.918457",-0.000712826817709596,534,"","","","RMassBank",2021-06-27 10:27:10,1034,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Triazolopyridines","",362.1102696706
"388.9896","5.54","Positive","M+Na","1","SVSYJTYGPLVUOZ","c1ccc(cc1)c2cc([nH]c(=O)c2C#N)c3cc(ccc3O)Br","C18H11BrN2O2","2600134895_190814_MAS011_B3.mzXML","DB08705","SVSYJTYGPLVUOZ-UHFFFAOYSA-N","TCS PIM-1 1","experimental","N/A","TCS PIM-1 1","2","922695.971679688",-0.00209673777568461,532,"","","","RMassBank",2021-06-27 10:27:35,1036,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",366.0003662077
"494.1589","5.35","Positive","M+K","1","NDIKFKQBWGMLCA","Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)[C@@H]5CCCN5)C#N","C26H25N5O3","2600134895_190814_MAS011_B5.mzXML","Unknown","NDIKFKQBWGMLCA-DEOSSOPVSA-N","AZ PFKFB3 67","Unknown","N/A","AZ PFKFB3 67","2","2327441.12573242",0.0001321251240349,515,"","","","RMassBank",2021-06-27 10:28:13,1039,"Inhouse","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",455.1957156948
"379.1377","5.91","Positive","M+Na","1","KQMPRSZTUSSXND","CCOc1c(c(cc(n1)NC(=O)Cc2cc(ccc2OC)OC)N)C#N","C18H20N4O4","2600134895_190814_MAS011_B8.mzXML","Unknown","KQMPRSZTUSSXND-UHFFFAOYSA-N","TCS JNK 6o","Unknown","N/A","TCS JNK 6o","2","8090143.44824219",-0.000873322008634545,612,"","","","RMassBank",2021-06-27 10:28:58,1041,"Inhouse","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",356.1484311512
"338.185","4.78","Positive","M+","1","SCJXQZZYGYLKJG","CC[C@H](CNc1ccnc(n1)c2cc(ccc2O)c3cnn(c3)C)N","C18H22N6O","2600134895_190814_MAS011_B9.mzXML","Unknown","SCJXQZZYGYLKJG-CQSZACIVSA-N","CRT 0066101","Unknown","N/A","CRT 0066101","2","32884149.3671875",0.00113721997373524,485,"","","","RMassBank",2021-06-27 10:29:36,1044,"Inhouse","Drug",14,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",338.1854853595
"423.0682","7.41","Positive","M+H","1","KYWWJENKIMRJBI","c1cc2c(c(c1)C(F)(F)F)nn(c2c3ccc(cc3)F)Cc4ccc(cc4Cl)F","C21H12ClF5N2","2600134895_190814_MAS011_C1.mzXML","Unknown","KYWWJENKIMRJBI-UHFFFAOYSA-N","LXR-623","experimental","N/A","LXR-623","2","53662083.8051758",0.00120663936505871,825,"","","","RMassBank",2021-06-27 10:30:06,1045,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",422.0608931056
"309.2173","N/A","Positive","[M+H]+","1","CMHHMUWAYWTMGS","CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC","C17H28N2O3",NA,NA,"CMHHMUWAYWTMGS-UHFFFAOYSA-N",NA,NA,NA,"MLS001332643-01!Benoxinate%%CCMSLIB00000085270","2","957232",NA,NA,NA,NA,NA,NA,NA,46416,"GNPS","Drug",155,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",308.2099687755
"407.9703","2.82","Positive","M+H","1","DVKQVRZMKBDMDH","[H][C@@]12COP(=O)(O[C@]1([C@H]([C@@H](O2)n3c4c(c(ncn4)N)nc3Br)O)[H])O","C10H11BrN5O6P","2600134895_190814_MAS011_C12.mzXML","Unknown","DVKQVRZMKBDMDH-UUOKFMHZSA-M","8-Bromo-cAMP_ sodium salt","Unknown","N/A","8-Bromo-cAMP_ sodium salt","2","52516201.2121582",7.93947177349985e-05,254,"","","","RMassBank",2021-06-27 10:32:10,1048,"Inhouse","Drug",53,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Cyclic purine nucleotides",406.9630082217
"448.084","5.8","Positive","M+K","1","LQZSHPITKSPDLC","Cc1nnc(n1c2ccc(cc2)OC)SCc3nc(no3)c4ccc(cc4)OC","C20H19N5O3S","2600134895_190814_MAS011_C2.mzXML","Unknown","LQZSHPITKSPDLC-UHFFFAOYSA-N","TC-E 5001","Unknown","N/A","TC-E 5001","2","9959372.4296875",0.000838884526955804,580,"","","","RMassBank",2021-06-27 10:35:15,1051,"Inhouse","Drug",24,"consensus","Organoheterocyclic compounds","Azoles","Oxadiazoles",409.1208361922
"261.9522","4.67","Positive","M+H","1","NQQBNZBOOHHVQP","c1c(sc(n1)Sc2nnc(s2)N)[N+](=O)[O-]","C5H3N5O2S3","2600134895_190814_MAS011_C3.mzXML","Unknown","NQQBNZBOOHHVQP-UHFFFAOYSA-N","SU3327","experimental","N/A","SU3327","2","13383425.0412598",0.00515968542275995,436,"","","","RMassBank",2021-06-27 10:36:18,1052,"Inhouse","Drug",69,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",260.9448624365
"370.2377","N/A","Positive","[M+H]+","1","KIQQMECNKUGGKA","CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C","C23H31NO3",NA,NA,"KIQQMECNKUGGKA-NMYWJIRASA-N",NA,NA,NA,"Norgestimate","2","12251",NA,NA,NA,NA,NA,NA,NA,18972,"MASSBANK_EU","Drug",150,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",369.2303698666
"466.1893","6.14","Positive","M+Na","1","JUGSLZCFNSTKBN","CCN(CC)CC1CCN(CC1)c2ncc3c(n2)c(ncn3)Nc4ccc(c(c4)Cl)F","C22H27ClFN7","2600134895_190814_MAS011_C5.mzXML","Unknown","JUGSLZCFNSTKBN-UHFFFAOYSA-N","BIBU-1361","experimental","N/A","BIBU-1361","2","1103043.91845703",-0.000748642739101498,729,"","","","RMassBank",2021-06-27 10:40:03,1056,"Inhouse","Drug",14,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",443.2000258131
"251.0679","6.24","Positive","M+Na","1","FMHHVULEAZTJMA","Cc1cc(=O)oc2c1cc3cc(oc3c2C)C","C14H12O3","2600134895_190814_MAS011_C6.mzXML","DB04571","FMHHVULEAZTJMA-UHFFFAOYSA-N","trioxsalen","approved","N/A","trioxsalen","2","139427.199951172",-0.00122440717037379,687,"","","","RMassBank",2021-06-27 10:40:44,1058,"Inhouse","Drug",5,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Furanocoumarins",228.0786202515
"552.1248","5.49","Positive","M+K","1","LHNIIDJUOCFXAP","CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6","C23H27N7O3S2","2600134895_190814_MAS011_C8.mzXML","DB11663","LHNIIDJUOCFXAP-UHFFFAOYSA-N","Pictrelisib","investigational","N/A","Pictrelisib","2","343494.756591797",0.00122198937014551,580,"","","","RMassBank",2021-06-27 10:43:04,1061,"Inhouse","Drug",20,"consensus","Organoheterocyclic compounds","Thienopyrimidines","",513.1616551494
"452.218","6.67","Positive","M+NH4","1","ZJZWZIXSGNFWQQ","COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4","C25H26N2O5","2600134895_190814_MAS011_C9.mzXML","Unknown","ZJZWZIXSGNFWQQ-UHFFFAOYSA-N","JW 55","Unknown","N/A","JW 55","2","915427.601806641",-0.00105128334933747,784,"","","","RMassBank",2021-06-27 10:44:19,1065,"Inhouse","Drug",29,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",434.1841479555
"290.121","0.88","Positive","M+Na","1","FZNCGRZWXLXZSZ","C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO","C10H21NO7","2600134895_190814_MAS011_D11.mzXML","DB04878","FZNCGRZWXLXZSZ-CIQUZCHMSA-N","voglibose","investigational","N/A","voglibose","2","10520893.0253906",-0.00110956896492086,76,"","","","RMassBank",2021-06-27 10:45:05,1067,"Inhouse","Drug",1,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",267.131778034
"422.1098","5.97","Positive","M+Na","1","ZBRAJOQFSNYJMF","CC(C)[C@](c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O","C18H17F4N3O3","2600134895_190814_MAS011_D12.mzXML","DB12275","ZBRAJOQFSNYJMF-SFHVURJKSA-N","VT-464","investigational","N/A","VT-464","2","4708738.87426758",-0.000576885999253303,605,"","","","RMassBank",2021-06-27 10:52:00,1070,"Inhouse","Drug",107,"consensus","Benzenoids","Naphthalenes","",399.1205802276
"436.1094","5.53","Positive","M+K","1","JCWVFSJNIBAGQN","c1cc(nnc1)NC(=O)N2CCN(CC2)c3nccc(n3)c4ccc(c(c4)F)F","C19H17F2N7O","2600134895_190814_MAS011_D2.mzXML","Unknown","JCWVFSJNIBAGQN-UHFFFAOYSA-N","TAK 21d","Unknown","N/A","TAK 21d","2","63716.6303710938",0.000229049654542962,551,"","","","RMassBank",2021-06-27 10:53:33,1073,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",397.1462406042
"432.1768","5.89","Positive","M+","1","GMGMJMDCWRCPHP","c1cc(cc(c1)F)N2CNC(=O)C23CCN(CC3)CCNC(=O)c4ccc(c(c4)F)F","C22H23F3N4O2","2600134895_190814_MAS011_D5.mzXML","Unknown","GMGMJMDCWRCPHP-UHFFFAOYSA-N","ML 298 hydrochloride","Unknown","N/A","ML 298 hydrochloride","2","19632562.0075684",0.00104769803421656,680,"","","","RMassBank",2021-06-27 10:56:48,1077,"Inhouse","Drug",135,"consensus","Organoheterocyclic compounds","Azolidines","Imidazolidines",432.1772866033
"256.0151","N/A","Positive","[M+H]+","1","ATCGGEJZONJOCL","Nc1nc(N)nc(n1)c2cc(Cl)ccc2Cl","C9H7Cl2N5",NA,NA,"ATCGGEJZONJOCL-UHFFFAOYSA-N",NA,NA,NA,"IRSOGLADINE%%CCMSLIB00000078910","2","608252",NA,NA,NA,NA,NA,NA,NA,45966,"GNPS","Drug",114,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",255.0078266707
"535.1626","6.85","Positive","M+","1","YYDUWLSETXNJJT","Cc1ccc(cc1Nc2ccc\3c(c2)NC(=O)/C3=C\c4ccc[nH]4)NC(=O)Nc5cc(ccc5F)C(F)(F)F","C28H21F4N5O2","2600134895_190814_MAS011_D8.mzXML","Unknown","YYDUWLSETXNJJT-MTJSOVHGSA-N","GNF 5837","Unknown","N/A","GNF 5837","2","445944398.773438",0.000874109385852035,770,"","","","RMassBank",2021-06-27 11:02:12,1081,"Inhouse","Drug",132,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",535.1631137443
"302.0788","5.23","Positive","M+Na","1","JJWMRRNGWSITSQ","c1ccc(cc1)C(=O)COc2cccc3c2cc[nH]c3=O","C17H13NO3","2600134895_190814_MAS011_D9.mzXML","Unknown","JJWMRRNGWSITSQ-UHFFFAOYSA-N","UPF-1069","experimental","N/A","UPF-1069","2","75639.4536132812",-0.00103519123666326,512,"","","","RMassBank",2021-06-27 11:02:41,1083,"Inhouse","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",279.0895192888
"305.101","4.67","Positive","M+K","1","NBLBCGUCPBXKOV","CC(C)Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)COC","C12H18N4O3","2600134895_190814_MAS011_E1.mzXML","Unknown","NBLBCGUCPBXKOV-UHFFFAOYSA-N","MMPX","experimental","N/A","MMPX","2","151054.789794922",0.00023333500485458,435,"","","","RMassBank",2021-06-27 11:03:31,1086,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",266.1378664649
"268.1332","N/A","Positive","[M+H]+","1","VMWNQDUVQKEIOC","CN1CCc2cccc-3c2C1Cc4ccc(O)c(O)c43","C17H17NO2",NA,NA,"VMWNQDUVQKEIOC-UHFFFAOYSA-N",NA,NA,NA,"MLS001183781-01!%%CCMSLIB00000086099","2","915924",NA,NA,NA,NA,NA,NA,NA,46653,"GNPS","Drug",176,"consensus","Alkaloids and derivatives","Aporphines","",267.1259047951
"354.1101","5.18","Positive","M+Na","1","PGFQXGLPJUCTOI","C/C(=C\C(=O)Nc1ccccc1C(=O)O)/c2ccc3ccccc3c2","C21H17NO3","2600134895_190814_MAS011_E11.mzXML","Unknown","PGFQXGLPJUCTOI-UHFFFAOYSA-N","BIBR 1532","Unknown","N/A","BIBR 1532","2","8035494.68286133",-0.00088421446135471,516,"","","","RMassBank",2021-06-27 11:04:31,1089,"Inhouse","Drug",17,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",331.1208194172
"227.1179","N/A","Positive","[M+H]+","1","FJLBFSROUSIWMA","CC(C)(C(=O)c1cccnc1)c2cccnc2","C14H14N2O",NA,NA,"FJLBFSROUSIWMA-UHFFFAOYSA-N",NA,NA,NA,"MLS001335881-01!METYRAPONE%%CCMSLIB00000085326","2","147260",NA,NA,NA,NA,NA,NA,NA,46433,"GNPS","Drug",116,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",226.1105890819
"513.3006","7.71","Positive","M+NH4","1","XVECNLUKQDKOST","CCCS(=O)(=O)c1nc(cc(n1)NC2CC2)c3ccc4c(c3)ccn4C5CC(NC(C5)(C)C)(C)C","C27H37N5O2S","2600134895_190814_MAS011_E2.mzXML","Unknown","XVECNLUKQDKOST-UHFFFAOYSA-N","NVS-CECR2-1","Unknown","N/A","NVS-CECR2-1","2","3230413.20825195",-0.000342507263033343,1000,"","","","RMassBank",2021-06-27 11:07:24,1095,"Inhouse","Drug",61,"consensus","Organoheterocyclic compounds","Indoles and derivatives","N-alkylindoles",495.2667721479
"276.1594","N/A","Positive","[M+H]+","1","HJORMJIFDVBMOB","COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3","C16H21NO3",NA,NA,"HJORMJIFDVBMOB-UHFFFAOYSA-N",NA,NA,NA,"MLS001146912-01!%%CCMSLIB00000085524","2","531368",NA,NA,NA,NA,NA,NA,NA,46493,"GNPS","Drug",151,"consensus","Organoheterocyclic compounds","Pyrrolidines","Phenylpyrrolidines",275.1521195456
"296.1155","4.35","Positive","M+","1","JNDVEAXZWJIOKB","Cc1c[nH]c(c1CCC(=O)O)/C=C\2/c3ccccc3NC2=O","C17H16N2O3","2600134895_190814_MAS011_E5.mzXML","DB08577","JNDVEAXZWJIOKB-UHFFFAOYSA-N","SU 5402","experimental","N/A","SU 5402","2","59713243.4384766",0.00135687140862955,418,"","","","RMassBank",2021-06-27 11:09:17,1101,"Inhouse","Drug",38,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",296.1160683903
"237.1022","N/A","Positive","[M+H]+","1","FFGPTBGBLSHEPO","NC(=O)N1c2ccccc2C=Cc3ccccc13","C15H12N2O",NA,NA,"FFGPTBGBLSHEPO-UHFFFAOYSA-N",NA,NA,NA,"MLS001074172-01!%%CCMSLIB00000085229","2","529772",NA,NA,NA,NA,NA,NA,NA,46401,"GNPS","Impurity",169,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",236.0949390177
"256.0151","N/A","Positive","[M+H]+","1","PYZRQGJRPPTADH","Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl","C9H7Cl2N5",NA,NA,"PYZRQGJRPPTADH-UHFFFAOYSA-N",NA,NA,NA,"MLS001077325-01!%%CCMSLIB00000085884","2","531552",NA,NA,NA,NA,NA,NA,NA,46603,"GNPS","Drug",171,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",255.0078266707
"543.2037","6.69","Positive","M+K","1","YQLJDECYQDRSBI","CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC","C24H42O7P2","2600134895_190814_MAS011_F1.mzXML","DB04466","YQLJDECYQDRSBI-UHFFFAOYSA-N","SR 12813","experimental","N/A","SR 12813","2","11260546.6191406",0.000591289716700975,715,"","","","RMassBank",2021-06-27 11:12:35,1110,"Inhouse","Drug",8,"consensus","Organic acids and derivatives","Organic phosphonic acids and derivatives","Bisphosphonates",504.2405527229
"286.1087","N/A","Positive","[M+H]+","1","HPJKCIUCZWXJDR","C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3","C17H11N5",NA,NA,"HPJKCIUCZWXJDR-UHFFFAOYSA-N",NA,NA,NA,"Letrozole","2","6474",NA,NA,NA,NA,NA,NA,NA,22081,"MASSBANK_EU","Drug",68,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",285.1014213791
"389.126","6.27","Positive","M+Na","1","XASCINRGTHLHGM","c1ccc(cc1)CCNc2c-3c4c(cccc4[nH]c2=O)C(=O)c5c3cccc5","C24H18N2O2","2600134895_190814_MAS011_F2.mzXML","Unknown","XASCINRGTHLHGM-UHFFFAOYSA-N","BRD 7389","Unknown","N/A","BRD 7389","2","2597169.15698242",-0.000812870896417275,646,"","","","RMassBank",2021-06-27 11:13:15,1113,"Inhouse","Drug",6,"consensus","Benzenoids","Anthracenes","",366.1368038324
"330.1237","6.08","Positive","M+H","1","AAALVYBICLMAMA","c1ccc(cc1)Nc2cc3c(cc2Nc4ccccc4)C(=O)NC3=O","C20H15N3O2","2600134895_190814_MAS011_F3.mzXML","Unknown","AAALVYBICLMAMA-UHFFFAOYSA-N","CGP-52411","experimental","N/A","CGP-52411","2","145528965.36377",0.00130493734704225,630,"","","","RMassBank",2021-06-27 11:13:46,1114,"Inhouse","Drug",52,"consensus","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",329.1164027413
"443.1039","5.97","Positive","M+Na","1","KCIMKTNQCUDTFI","COc1ccn2c(c1)c(cn2)c3c(cc4c(n3)[nH]nc4NC(=O)c5ccc(cc5)F)F","C21H14F2N6O2","2600134895_190814_MAS011_F4.mzXML","Unknown","KCIMKTNQCUDTFI-UHFFFAOYSA-N","CW 008","Unknown","N/A","CW 008","2","983890.345703125",-0.000669615555480692,615,"","","","RMassBank",2021-06-27 11:14:30,1116,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyrazolylpyridines",420.1146061248
"318.2064","N/A","Positive","[M+H]+","1","OELFLUMRDSZNSF","CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc2ccccc2)C(=O)O","C19H27NO3",NA,NA,"OELFLUMRDSZNSF-BRWVUGGUSA-N",NA,NA,NA,"NATEGLINIDE%%CCMSLIB00000079000","2","42148",NA,NA,NA,NA,NA,NA,NA,46034,"GNPS","Impurity",42,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",317.1990697382
"515.0996","5.85","Positive","M+NH4","1","CQKBSRPVZZLCJE","COc1ncc2cc(c(=O)[nH]c2n1)C(=O)Nc3cc(ccc3Cl)C(=O)NCc4cccc(c4)Cl","C23H17Cl2N5O4","2600134895_190814_MAS011_F6.mzXML","Unknown","CQKBSRPVZZLCJE-UHFFFAOYSA-N","TC-S 7004","Unknown","N/A","TC-S 7004","2","23439500.8461914",-0.00106389005248195,566,"","","","RMassBank",2021-06-27 11:19:01,1123,"Inhouse","Drug",56,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",497.0657354801
"425.2071","N/A","Positive","[M+H]+","1","XPCFTKFZXHTYIP","CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O","C24H28N2O5",NA,NA,"XPCFTKFZXHTYIP-PMACEKPBSA-N",NA,NA,NA,"BENAZEPRIL%%CCMSLIB00000078919","2","1931668",NA,NA,NA,NA,NA,NA,NA,45971,"GNPS","Impurity",127,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",424.1997980197
"199.0842","3.67","Positive","M+Na","1","UIKROCXWUNQSPJ","CN1[C@@H](CCC1=O)c2cccnc2","C10H12N2O","2600134895_190814_MAS011_F8.mzXML","Unknown","UIKROCXWUNQSPJ-VIFPVBQESA-N","cotinine","experimental","N/A","cotinine","2","41322.1728515625",-0.00157525969715792,331,"","","","RMassBank",2021-06-27 11:21:31,1128,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyrrolidinylpyridines",176.0949390177
"526.2229","6.5","Positive","M+","1","ASVBTJARUWHCQX","CCNC(=O)COC[C@@H]1CC[C@H]1CN2C[C@@]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)C(=O)O","C29H35ClN2O5","2600134895_190814_MAS011_F9.mzXML","Unknown","ASVBTJARUWHCQX-SYZUXVNWSA-N","N/A","Unknown","N/A","N/A","2","101720698.359375",0.000694935104295138,719,"","","","RMassBank",2021-06-27 11:28:51,1132,"Inhouse","Drug",20,"consensus","Organoheterocyclic compounds","Benzoxazepines","",526.2234259544
"301.1434","6.82","Positive","M+H","1","JDBCWSHYEQUBLW","COc1ccc(c(c1)OC)/C=C/c2cc(cc(c2)OC)OC","C18H20O4","2600134895_190814_MAS011_G1.mzXML","Unknown","JDBCWSHYEQUBLW-AATRIKPKSA-N","TMS","experimental","N/A","TMS","2","157829035.797852",0.0014667122278239,736,"","","","RMassBank",2021-06-27 11:29:42,1133,"Inhouse","Drug",109,"consensus","Phenylpropanoids and polyketides","Stilbenes","",300.1361351304
"190.1074","N/A","Positive","[M+H]+","1","JDVVGAQPNNXQDW","O[C@@H](C1)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)2)N(CC2)1","C8H15NO4",NA,NA,"JDVVGAQPNNXQDW-TVNFTVLESA-N",NA,NA,NA,"Massbank:KO002566%%CCMSLIB00000217626","2","945545.5",NA,NA,NA,NA,NA,NA,NA,31835,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Indolizidines","",189.1000839751
"529.1889","5.82","Positive","M+Na","1","ZAJXXUDARPGGOC","CC(C)(C#Cc1cc2c(cc1NC(=O)C=C)c(ncn2)Nc3ccc(c(c3)Cl)F)N4CCN(CC4)C","C27H28ClFN6O","2600134895_190814_MAS011_G2.mzXML","Unknown","ZAJXXUDARPGGOC-UHFFFAOYSA-N","AV-412","experimental","N/A","AV-412","2","32016670.5917969",-0.000653848327828091,578,"","","","RMassBank",2021-06-27 11:33:02,1137,"Inhouse","Drug",55,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",506.1996914621
"416.2795","N/A","Positive","[M+H]+","1","GIIZNNXWQWCKIB","OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2","C25H37NO4",NA,NA,"GIIZNNXWQWCKIB-UHFFFAOYSA-N",NA,NA,NA,"Salmeterol%%CCMSLIB00000079220","2","400292",NA,NA,NA,NA,NA,NA,NA,46168,"GNPS","Impurity",173,"consensus","Benzenoids","Benzene and substituted derivatives","Benzyl alcohols",415.2722346813
"325.0005","6.77","Positive","M+H","1","KWJRSHZSULRJHE","Cc1ccc(c(c1)Br)OCCSc2ncccn2","C13H13BrN2OS","2600134895_190814_MAS011_G4.mzXML","Unknown","KWJRSHZSULRJHE-UHFFFAOYSA-N","ZLN 024 hydrochloride","Unknown","N/A","ZLN 024 hydrochloride","2","188987823.792969",0.000763970241502787,747,"","","","RMassBank",2021-06-27 11:34:47,1141,"Inhouse","Drug",15,"consensus","Benzenoids","Phenol ethers","",323.9931723398
"636.3423","5.94","Positive","M+K","1","IFSQHIRDVVFJSQ","CCCc1cc(n(c(=O)c1CN(C)C(=O)c2cc(cc3c2cnn3C(C)C)c4ccc(nc4)N5CCN(CC5)C(C)C)C)C","C35H47N7O2","2600134895_190814_MAS011_G5.mzXML","Unknown","IFSQHIRDVVFJSQ-UHFFFAOYSA-N","UNC 2400","Unknown","N/A","UNC 2400","2","14010757.8322754",8.61025440032733e-05,624,"","","","RMassBank",2021-06-27 11:36:39,1144,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",597.3790997893
"566.3072","6.46","Positive","M+NH4","1","UIFFUZWRFRDZJC","CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C","C28H40N2O9","2600134895_190814_MAS011_G7.mzXML","Unknown","UIFFUZWRFRDZJC-SBOOETFBSA-N","Antimycin A1","Unknown","N/A","Antimycin A1","2","9201297.52563477",-0.000856794977555711,707,"","","","RMassBank",2021-06-27 11:42:49,1148,"Inhouse","Drug",80,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",548.2733568933
"330.0349","5.66","Positive","M+H","1","KFHMLBXBRCITHF","CNc1cc2c(cn1)ncnc2Nc3cccc(c3)Br","C14H12BrN5","2600134895_190814_MAS011_G8.mzXML","Unknown","KFHMLBXBRCITHF-UHFFFAOYSA-N","PD-158780","experimental","N/A","PD-158780","2","119052408.740234",-0.000227579747907242,583,"","","","RMassBank",2021-06-27 11:43:15,1149,"Inhouse","Drug",19,"consensus","Organoheterocyclic compounds","Pyridopyrimidines","Pyrido[3,4-d]pyrimidines",329.0275840112
"966.4289","6.65","Positive","M+","1","FMSLXBUCQWSWBL","c1cc2c(c(c1)NCCNC(=O)CCCCCCCCCNC(=O)COC[C@@H]3CC[C@H]3CN4C[C@@]5(CCCc6c5ccc(c6)Cl)COc7c4cc(cc7)C(=O)O)C(=O)N(C2=O)[C@H]8CCC(=O)NC8=O","C52H63ClN6O10","2600134895_190814_MAS011_G9.mzXML","Unknown","FMSLXBUCQWSWBL-SOLRDEPISA-N","N/A","Unknown","N/A","N/A","2","71530471.2890625",0.000343109425106679,734,"","","","RMassBank",2021-06-27 12:33:17,1154,"Inhouse","Drug",140,"consensus","Organoheterocyclic compounds","Benzoxazepines","",966.4293959845
"585.9085","6.68","Positive","M+NH4","1","REQLACDIZMLXIC","c1cc(c(cc1Cl)S(=O)(=O)NCCSSCCNS(=O)(=O)c2cc(ccc2Cl)Cl)Cl","C16H16Cl4N2O4S4","2600134895_190814_MAS011_H1.mzXML","Unknown","REQLACDIZMLXIC-UHFFFAOYSA-N","KC7F2","Unknown","N/A","KC7F2","2","2243828581.18555",0.00110544685856825,717,"","","","RMassBank",2021-06-27 12:44:52,1156,"Inhouse","Drug",200,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",567.8746766124
"344.165","6.42","Positive","M+","1","GYBXAGDWMCJZJK","CCN(CC)CCCCN1c2ccccc2Oc3c1cc(cc3)Cl","C20H25ClN2O","2600134895_190814_MAS011_H10.mzXML","Unknown","GYBXAGDWMCJZJK-UHFFFAOYSA-N","10-DEBC","experimental","N/A","10-DEBC","2","352507322.03125",0.001089857318209,913,"","","","RMassBank",2021-06-27 12:45:42,1158,"Inhouse","Drug",16,"consensus","Organoheterocyclic compounds","Benzoxazines","Phenoxazines",344.165517145
"495.1405","6.32","Positive","M+K","1","NBOJHRYUGLRASX","c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)Nc4cccnc4","C24H23F3N4O2","2600134895_190814_MAS011_H2.mzXML","Unknown","NBOJHRYUGLRASX-UHFFFAOYSA-N","PF-3845","experimental","N/A","PF-3845","2","270559.932373047",0.000268188084700357,665,"","","","RMassBank",2021-06-27 12:48:27,1161,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",456.1772866033
"287.1043","6.91","Positive","M+Na","1","PYTOHIUBXSJKQH","CC(C)c1ccc(cc1)c2cc(=O)c3ccccc3o2","C18H16O2","2600134895_190814_MAS011_H5.mzXML","Unknown","PYTOHIUBXSJKQH-UHFFFAOYSA-N","MN-64","experimental","N/A","MN-64","2","151550.786376953",-0.001064802440059,754,"","","","RMassBank",2021-06-27 12:48:49,1163,"Inhouse","Drug",1,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",264.1150057578
"467.1476","5.79","Positive","M+","1","KOZFSFOOLUUIGY","[H][C@]12C[C@@]([C@](O1)(n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5CNC8=O)C)(C(=O)OC)O","C27H21N3O5","2600134895_190814_MAS011_H6.mzXML","DB02152","KOZFSFOOLUUIGY-SOLYNIJKSA-N","K 252a","experimental","N/A","K 252a","2","5835107.6640625",0.00083890139779872,618,"","","","RMassBank",2021-06-27 12:50:14,1167,"Inhouse","Drug",22,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",467.1480968002
"436.1511","5.59","Positive","M+Na","1","VOASEWXFCTZRDF","Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O","C21H24ClN5O2","2600134895_190814_MAS011_H8.mzXML","Unknown","VOASEWXFCTZRDF-UHFFFAOYSA-N","EC 144","Unknown","N/A","EC 144","2","7136173.80175781",-0.000831155217127556,731,"","","","RMassBank",2021-06-27 12:51:18,1169,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Pyrrolopyrimidines","Pyrrolo[2,3-d]pyrimidines",413.1618287506
"897.2608","5.97","Positive","M+Na","1","PKYIMGFMRFVOMB","Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F)O[C@H](Cc6ccccc6OCc7ccnc(n7)c8ccccc8OC)C(=O)O","C47H44ClFN6O6S","2600134895_190814_MAS011_H9.mzXML","Unknown","PKYIMGFMRFVOMB-LDLOPFEMSA-N","(2R)-2-[5-[3-Chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2_3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid","Unknown","N/A","(2R)-2-[5-[3-Chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2_3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid","2","733389924.151123",-5.3617983641711e-05,748,"","","","RMassBank",2021-06-27 13:16:33,1170,"Inhouse","Drug",200,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",874.2715357762
"244.0928","N/A","Positive","[M+H]+","1","UHDGCWIWMRVCDJ","C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O","C9H13N3O5",NA,NA,"UHDGCWIWMRVCDJ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS018806%%CCMSLIB00000213468","2","2510",NA,NA,NA,NA,NA,NA,NA,46962,"GNPS","Drug",9,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","",243.0854965434
"213.0328","N/A","Positive","[M+H]+","1","UBQNRHZMVUUOMG","O=S(=O)(N)Cc2noc1ccccc12","C8H8N2O3S",NA,NA,"UBQNRHZMVUUOMG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ313206%%CCMSLIB00005736227","2","12190657.257812",NA,NA,NA,NA,NA,NA,NA,34991,"GNPS","Drug",15,"consensus","Organoheterocyclic compounds","Benzisoxazoles","",212.0255388235
"242.1023","N/A","Positive","[M+H]+","1","GNXFOGHNGIVQEH","C1=CC=CC(=C1OC)OCC(O)COC(N)=O","C11H15NO5",NA,NA,"GNXFOGHNGIVQEH-UHFFFAOYSA-N",NA,NA,NA,"Methocarbamol%%CCMSLIB00000078264","2","87072",NA,NA,NA,NA,NA,NA,NA,45784,"GNPS","Drug",146,"consensus","Benzenoids","Phenol ethers","Anisoles",241.0949985972
"364.1894","5.11","Positive","M+","1","DYVFBWXIOCLHPP","c1cc(c(c2cc(C3CCNCC3)c(C#N)c(=N)[nH]2)c(c1)OCC1CC1)O","C21H24N4O2","2600134897_190816_MAS011_A12.mzXML","Unknown","DYVFBWXIOCLHPP-UHFFFAOYSA-N","ACHP","Unknown","N/A","ACHP","2","70270700",0.00107825964500036,547,"","","","RMassBank",2021-06-27 13:21:26,1185,"Inhouse","Drug",24,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",364.1899020354
"323.0694","5.12","Positive","M+H","1","JZRMBDHPALEPDM","c1cc(cnc1)C(=O)Nc2cc(cc3c2[nH]c4c3ccnc4)Cl","C17H11ClN4O","2600134897_190816_MAS011_A2.mzXML","Unknown","JZRMBDHPALEPDM-UHFFFAOYSA-N","PS 1145 dihydrochloride","Unknown","N/A","PS 1145 dihydrochloride","2","48211611.3081055",0.00123221419725635,524,"","","","RMassBank",2021-06-27 13:21:47,1186,"Inhouse","Drug",21,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Pyridoindoles",322.062114706
"505.3245","N/A","Positive","[M+H]+","1","IZEKFCXSFNUWAM","OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO","C24H40N8O4",NA,NA,"IZEKFCXSFNUWAM-UHFFFAOYSA-N",NA,NA,NA,"MLS001333724-01!%%CCMSLIB00000085573","2","2596944",NA,NA,NA,NA,NA,NA,NA,46506,"GNPS","Drug",194,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",504.317227814
"267.089","5.78","Positive","M+","1","QFWCYNPOPKQOKV","COc1cccc(c1N)c2cc(=O)c3ccccc3o2","C16H13NO3","2600134897_190816_MAS011_A4.mzXML","Unknown","QFWCYNPOPKQOKV-UHFFFAOYSA-N","PD-98059","experimental","N/A","PD-98059","2","15092630.0625",0.00152492531968141,690,"","","","RMassBank",2021-06-27 13:24:27,1194,"Inhouse","Drug",6,"consensus","Phenylpropanoids and polyketides","Flavonoids","O-methylated flavonoids",267.0895192888
"496.1204","5.31","Positive","M+K","1","DSXXEELGXBCYNQ","Cn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCSC(=N)N","C25H23N5O2S","2600134897_190816_MAS011_A5.mzXML","Unknown","DSXXEELGXBCYNQ-UHFFFAOYSA-N","bisindolylmaleimide-ix","experimental","N/A","bisindolylmaleimide-ix","2","666705.997802734",0.000761086837201597,624,"","","","RMassBank",2021-06-27 13:26:45,1197,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Indoles and derivatives","N-alkylindoles",457.1572216985
"433.1931","7.64","Positive","M+","1","CHKGICCHQYDKNR","c1cc(sc1)c2ccc(c(c2)NC(=O)c3ccc(nc3)N4CCC5(CCNC5)CC4)N","C24H27N5OS","2600134897_190816_MAS011_A7.mzXML","Unknown","CHKGICCHQYDKNR-UHFFFAOYSA-N","N-(2-Amino-5-(thiophen-2-yl)phenyl)-6-(2_8-diazaspiro[4.5]decan-8-yl)nicotinamide","Unknown","N/A","N-(2-Amino-5-(thiophen-2-yl)phenyl)-6-(2_8-diazaspiro[4.5]decan-8-yl)nicotinamide","2","3856393.25756836",0.0016142702259332,1207,"","","","RMassBank",2021-06-27 13:28:31,1201,"Inhouse","Drug",97,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",433.1936072048
"368.1129","N/A","Positive","[M+H]+","1","IYGYMKDQCDOMRE","CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45","C20H17NO6",NA,NA,"IYGYMKDQCDOMRE-ZWKOTPCHSA-N",NA,NA,NA,"MLS002153892-01!Bicuculline%%CCMSLIB00000085538","2","1136188",NA,NA,NA,NA,NA,NA,NA,46501,"GNPS","Drug",199,"consensus","Alkaloids and derivatives","Phthalide isoquinolines","",367.1055632835
"422.1275","6.15","Positive","M+Na","1","WCIGMFCFPXZRMQ","c1ccc(cc1)COc2ccc(cc2C(=O)Nc3cccnc3)c4ccnc(c4)F","C24H18FN3O2","2600134897_190816_MAS011_A9.mzXML","Unknown","WCIGMFCFPXZRMQ-UHFFFAOYSA-N","GSK2578215A","Unknown","N/A","GSK2578215A","2","2196916.55126953",-0.000714260939607987,799,"","","","RMassBank",2021-06-27 13:30:35,1206,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",399.1382810376
"366.183","6","Positive","M+K","1","ISHXLNHNDMZNMC","[H][C@]12CCC(=NO)C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@]4(C#C)O)[H])CC)[H])[H]","C21H29NO2","2600134897_190816_MAS011_B10.mzXML","DB06713","ISHXLNHNDMZNMC-XUDSTZEESA-N","Levonorgestrel oxime","approved; investigational","N/A","Levonorgestrel oxime","2","122001.323730469",0.000239745540639742,648,"","","","RMassBank",2021-06-27 13:32:34,1210,"Inhouse","Drug",4,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",327.2198051803
"435.133","5.01","Positive","M+K","1","HRNLUBSXIHFDHP","c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNc3nccc(n3)c4cccnc4","C23H20N6O","2600134897_190816_MAS011_B11.mzXML","DB11830","HRNLUBSXIHFDHP-UHFFFAOYSA-N","Mocetinostat","investigational","N/A","Mocetinostat","2","68872.4641113281",0.000148898600373889,525,"","","","RMassBank",2021-06-27 13:33:14,1213,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",396.1698352953
"429.1067","7.14","Positive","M+K","1","MDYDGUOQFUQOGE","CC(C)C(=O)SCCCCCCC(=Nc1nc(cs1)c1ccccc1)O","C20H26N2O2S2","2600134897_190816_MAS011_B12.mzXML","Unknown","MDYDGUOQFUQOGE-UHFFFAOYSA-N","NCH 51","Unknown","N/A","NCH 51","2","297417.433349609",0.00163803248454221,818,"","","","RMassBank",2021-06-27 13:34:21,1216,"Inhouse","Drug",8,"consensus","Organic nitrogen compounds","Organonitrogen compounds","N-arylamides",390.1435454692
"334.0645","4.35","Positive","M+H","1","QDITZBLZQQZVEE","c1cc2c(cc1/C=C\3/C(=O)NC(=O)S3)c(ccn2)c4ccncc4","C18H11N3O2S","2600134897_190816_MAS011_B2.mzXML","DB11962","QDITZBLZQQZVEE-UHFFFAOYSA-N","GSK 1059615","investigational","N/A","GSK 1059615","2","118928101.047363",0.0022187056000359,410,"","","","RMassBank",2021-06-27 13:34:38,1217,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Bipyridines and oligopyridines",333.0571733029
"390.1448","N/A","Positive","[M+H]+","1","WOXKDUGGOYFFRN","CN1CC(=O)N2[C@@H](c3[nH]c4ccccc4c3C[C@@H]2C1=O)c5ccc6OCOc6c5","C22H19N3O4",NA,NA,"WOXKDUGGOYFFRN-IIBYNOLFSA-N",NA,NA,NA,"MLS001165782-01!TADALAFIL%%CCMSLIB00000085391","2","206232",NA,NA,NA,NA,NA,NA,NA,46451,"GNPS","Impurity",183,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Pyridoindoles",389.1375321139
"476.2421","5.51","Positive","M+Na","1","LSFLAQVDISHMNB","c1ccc(cc1)COc2cc(ccc2)c3c4c(n(c3)[C@H]5C[C@@H](C5)CN6CCCC6)ncnc4N","C28H31N5O","2600134897_190816_MAS011_B6.mzXML","Unknown","LSFLAQVDISHMNB-AFARHQOCSA-N","NVP-ADW742","experimental","N/A","NVP-ADW742","2","1126473.23193359",-0.000695254016401783,682,"","","","RMassBank",2021-06-27 13:36:12,1221,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Pyrroles","Substituted pyrroles",453.2528366432
"303.074","5.22","Positive","M+Na","1","HKHOVJYOELRGMV","c1ccc(cc1)NC(=O)/C(=C/c2ccc(c(c2)O)O)/C#N","C16H12N2O3","2600134897_190816_MAS011_B8.mzXML","Unknown","HKHOVJYOELRGMV-UHFFFAOYSA-N","AG 494","Unknown","N/A","AG 494","2","50478.884765625",-0.00104861937087094,518,"","","","RMassBank",2021-06-27 13:36:47,1223,"Inhouse","Drug",2,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",280.0847682619
"259.0206","N/A","Positive","[M+H]+","1","OUZWUKMCLIBBOG","CCOc1ccc2nc(sc2c1)S(=O)(=O)N","C9H10N2O3S2",NA,NA,"OUZWUKMCLIBBOG-UHFFFAOYSA-N",NA,NA,NA,"MLS001077357-01!6-ETHOXY-2-BENZOTHIAZOLESULFONAMIDE%%CCMSLIB00000085904","2","226772",NA,NA,NA,NA,NA,NA,NA,46607,"GNPS","Drug",146,"consensus","Organoheterocyclic compounds","Benzothiazoles","",258.0132595777
"271.0601","N/A","Positive","[M+H]+","1","TZBJGXHYKVUXJN","C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O","C15H10O5",NA,NA,"TZBJGXHYKVUXJN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS040004%%CCMSLIB00000215131","2","3684",NA,NA,NA,NA,NA,NA,NA,47350,"GNPS","Drug",21,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","Isoflav-2-enes",270.0527994315
"479.1719","5.75","Positive","M+","1","ZWVZORIKUNOTCS","Cc1cc(cc2c1nc([nH]2)c3c(cc[nH]c3=O)NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5","C25H26ClN5O3","2600134897_190816_MAS011_C10.mzXML","Unknown","ZWVZORIKUNOTCS-OAQYLSRUSA-N","BMS-536924","experimental","N/A","BMS-536924","2","424371019.648438",0.000741259515562442,619,"","","","RMassBank",2021-06-27 13:40:20,1231,"Inhouse","Drug",30,"consensus","Organoheterocyclic compounds","Benzimidazoles","",479.1723934369
"487.1662","4.71","Positive","M+H","1","DKZYXHCYPUVGAF","CC(=O)c1c(c2nc(ccc2nc1)c3cc(c(c(c3)Cl)O)Cl)N[C@H]4CC[C@@H](CC4)CN(C)C","C25H28Cl2N4O2","2600134897_190816_MAS011_C11.mzXML","Unknown","DKZYXHCYPUVGAF-JCNLHEQBSA-N","SID 394016675","Unknown","N/A","SID 394016675","2","621483200.269531",0.000747775121351063,477,"","","","RMassBank",2021-06-27 13:40:47,1232,"Inhouse","Drug",22,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",486.1589075838
"380.0432","6.51","Positive","M+K","1","WBSWWONMTZEOGS","c1ccc\2c(c1)-c3c(nc4ccccc4n3)/C2=N\OC(=O)c5ccco5","C20H11N3O3","2600134897_190816_MAS011_C12.mzXML","Unknown","WBSWWONMTZEOGS-NKFKGCMQSA-N","IQ 3","Unknown","N/A","IQ 3","2","246722.463378906",0.000202847362081763,743,"","","","RMassBank",2021-06-27 13:41:32,1235,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",341.080017235
"310.0333","6.11","Positive","M+NH4","1","PVJWSALSWFDIMS","CC1(Cc2c(c(sc2Cl)S(=O)(=O)C)C(=O)C1)C","C11H13ClO3S2","2600134897_190816_MAS011_C2.mzXML","Unknown","PVJWSALSWFDIMS-UHFFFAOYSA-N","AI-3","Unknown","N/A","AI-3","2","19523856.0576172",0.000420892787939184,634,"","","","RMassBank",2021-06-27 13:43:08,1239,"Inhouse","Drug",13,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",291.9994393736
"415.1686","N/A","Positive","[M+H]+","1","HSUGRBWQSSZJOP","CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC","C22H26N2O4S",NA,NA,"HSUGRBWQSSZJOP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ301702%%CCMSLIB00005736434","2","877905737",NA,NA,NA,NA,NA,NA,NA,35027,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Benzothiazepines","",414.1613040234
"288.1819","7.29","Positive","M+NH4","1","YNADXFWEXJTQSZ","CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C)C","C15H18N4O","2600134897_190816_MAS011_C5.mzXML","Unknown","YNADXFWEXJTQSZ-UHFFFAOYSA-N","TC-E 5005","Unknown","N/A","TC-E 5005","2","235182.629882812",-0.00165384861862775,982,"","","","RMassBank",2021-06-27 13:46:07,1246,"Inhouse","Drug",12,"consensus","Organoheterocyclic compounds","Pyridopyrazines","",270.1480372207
"462.285","7.65","Positive","M+","1","QLPHOXTXAKOFMU","C[C@@H]1CC[C@@H](CN1c2cc(nc(n2)NC)c3ccc4c(c3)[nH]nc4N)C(=O)NC5CCCCC5","C25H34N8O","2600134897_190816_MAS011_C6.mzXML","Unknown","QLPHOXTXAKOFMU-WBVHZDCISA-N","GSK 2334470","Unknown","N/A","GSK 2334470","2","55967704.8056641",0.00080684133853961,1120,"","","","RMassBank",2021-06-27 13:47:12,1249,"Inhouse","Drug",58,"consensus","Organoheterocyclic compounds","Benzopyrazoles","Indazoles",462.2855337551
"199.0478","3.84","Positive","M+Na","1","YJDAOHJWLUNFLX","Cc1[nH]c(=O)c2cccc(c2n1)O","C9H8N2O2","2600134897_190816_MAS011_C7.mzXML","DB02690","YJDAOHJWLUNFLX-UHFFFAOYSA-N","NU-1025","experimental","N/A","NU-1025","2","100512.898681641",-0.00158408825161036,341,"","","","RMassBank",2021-06-27 13:47:36,1251,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",176.0585535114
"300.0743","5.58","Positive","M+Na","1","FQCPPVRJPILDIK","c1ccc2c(c1)/C(=C\3/C(=N/O)/c4ccccc4N3)/C(=O)N2","C16H11N3O2","2600134897_190816_MAS011_C8.mzXML","Unknown","FQCPPVRJPILDIK-UHFFFAOYSA-N","Indirubin-3'-oxime","Unknown","N/A","Indirubin-3'-oxime","2","486908.482177734",-0.00106909940414196,548,"","","","RMassBank",2021-06-27 13:48:08,1253,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Hydroxyindoles",277.0851026129
"457.0289","6.3","Positive","M+K","1","NDFKBGWLUHKMFY","COc1cc(ccc1NS(=O)(=O)c2ccsc2C(=O)OC)Nc3ccccc3","C19H18N2O5S2","2600134897_190816_MAS011_C9.mzXML","Unknown","NDFKBGWLUHKMFY-UHFFFAOYSA-N","GSK-0660","experimental","N/A","GSK-0660","2","3108048.07885742",0.00152592276852319,738,"","","","RMassBank",2021-06-27 13:50:05,1256,"Inhouse","Drug",25,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",418.0656890787
"195.0625","N/A","Positive","[M+H]+","1","BPEGJWRSRHCHSN","CN1C(=O)N2C=NC(=C2N=N1)C(=O)N","C6H6N6O2",NA,NA,"BPEGJWRSRHCHSN-UHFFFAOYSA-N",NA,NA,NA,"Temozolomide","2","229.236726",NA,NA,NA,NA,NA,NA,NA,6600,"MASSBANK_MONA","Drug",32,"consensus","Organoheterocyclic compounds","Imidazotetrazines","",194.055199468
"298.0809","5.26","Positive","M+H","1","YOELZIQOLWZLQC","c1cc(ccc1c2c(n3c(n2)SCC3)c4ccncc4)F","C16H12FN3S","2600134897_190816_MAS011_D10.mzXML","Unknown","YOELZIQOLWZLQC-UHFFFAOYSA-N","SKF-86002","experimental","N/A","SKF-86002","2","526096605.304688",0.0025673929688613,528,"","","","RMassBank",2021-06-27 13:50:51,1259,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",297.0735722908
"481.1403","5.02","Positive","M+K","1","WPOXAFXHRJYEIC","CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4cc(ccc4Cl)OC","C23H27ClN4O3","2600134897_190816_MAS011_D2.mzXML","Unknown","WPOXAFXHRJYEIC-UHFFFAOYSA-N","AZM 475271","Unknown","N/A","AZM 475271","2","108955.440429688",8.37400790565615e-05,531,"","","","RMassBank",2021-06-27 13:51:30,1262,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",442.1771444638
"282.1601","N/A","Positive","[M+H]+","1","MRBDMNSDAVCSSF","Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3","C17H19N3O",NA,NA,"MRBDMNSDAVCSSF-UHFFFAOYSA-N",NA,NA,NA,"MLS001201741-01!Phentolamine%%CCMSLIB00000084971","2","625744",NA,NA,NA,NA,NA,NA,NA,46314,"GNPS","Drug",160,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",281.1527882476
"337.2274","N/A","Positive","[M+H]+","1","PJMPHNIQZUBGLI","CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1","C22H28N2O",NA,NA,"PJMPHNIQZUBGLI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU154504%%CCMSLIB00005776242","2","962704",NA,NA,NA,NA,NA,NA,NA,42321,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Piperidines","Fentanyls",336.2201395313
"482.1953","5.02","Positive","M+K","1","DYNHJHQFHQTFTP","CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N","C26H29N5O2","2600134897_190816_MAS011_D7.mzXML","DB11832","DYNHJHQFHQTFTP-UHFFFAOYSA-N","crenolanib","investigational","N/A","crenolanib","2","27996.7412109375",0.000138928702268926,527,"","","","RMassBank",2021-06-27 13:54:31,1273,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",443.2321012011
"356.1524","N/A","Positive","[M+H]+","1","OVCDSSHSILBFBN","CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O","C20H22ClN3O",NA,NA,"OVCDSSHSILBFBN-UHFFFAOYSA-N",NA,NA,NA,"MLS001304065-01!%%CCMSLIB00000085194","2","208484",NA,NA,NA,NA,NA,NA,NA,46387,"GNPS","Drug",187,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",355.1451160539
"562.2902","5.56","Positive","M+K","1","DXCUKNQANPLTEJ","CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC","C28H41N7O3","2600134897_190816_MAS011_E1.mzXML","Unknown","DXCUKNQANPLTEJ-UHFFFAOYSA-N","PD-173074","experimental","N/A","PD-173074","2","4168963.55053711",9.47743723821787e-05,746,"","","","RMassBank",2021-06-27 13:57:52,1278,"Inhouse","Drug",17,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",523.3270642188
"212.1281","N/A","Positive","[M+H]+","1","WJAJPNHVVFWKKL","COc(c1)cc(C(O)C(C)N)c(OC)c1","C11H17NO3",NA,NA,"WJAJPNHVVFWKKL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009056%%CCMSLIB00000221252","2","3642681.11",NA,NA,NA,NA,NA,NA,NA,32772,"GNPS","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",211.1208194172
"206.14","N/A","Positive","[M+H]+","1","ICFJFFQQTFMIBG","NC(=N)NC(=N)NCCC1=CC=CC=C1","C10H15N5",NA,NA,"ICFJFFQQTFMIBG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU021002%%CCMSLIB00005766230","2","24084260.5625",NA,NA,NA,NA,NA,NA,NA,39749,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",205.1327215075
"417.2384","N/A","Positive","[M+H]+","1","HDACQVRGBOVJII","CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O","C23H32N2O5",NA,NA,"HDACQVRGBOVJII-JBDAPHQKSA-N",NA,NA,NA,"MLS001216547-01!RAMIPRIL%%CCMSLIB00000085686","2","83880",NA,NA,NA,NA,NA,NA,NA,46544,"GNPS","Impurity",160,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",416.2310981481
"604.1625","5.73","Positive","M+K","1","OBJNFLYHUXWUPF","CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl","C31H28ClN7O2","2600134897_190816_MAS011_E4.mzXML","Unknown","OBJNFLYHUXWUPF-IZZDOVSWSA-N","N-[3-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide","Unknown","N/A","N-[3-[[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide","2","1728987.41088867",4.41782287750165e-05,654,"","","","RMassBank",2021-06-27 14:02:38,1286,"Inhouse","Drug",21,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",565.1992768894
"446.2163","4.84","Positive","M+Na","1","PYWQSCPOZCLPPI","COc1cc(cc(c1)OC)CCOc2cc(cnc2N)c3cnn(c3)C4CCNCC4","C23H29N5O3","2600134897_190816_MAS011_E5.mzXML","Unknown","PYWQSCPOZCLPPI-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","6649814.31762695",-0.000751001843737322,479,"","","","RMassBank",2021-06-27 14:03:19,1288,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyrazolylpyridines",423.2270158232
"494.2065","4.56","Positive","M+K","1","LEDWXQVHNAEIMR","Cc1ccc(cc1Nc2c3cc[nH]c3ncn2)NC(=O)c4ccc(cc4)CN5CCN(CC5)C","C26H29N7O","2600134897_190816_MAS011_E6.mzXML","Unknown","LEDWXQVHNAEIMR-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","4042865.34619141",0.000118757586474982,543,"","","","RMassBank",2021-06-27 14:04:07,1291,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",455.2433345894
"457.3676","N/A","Positive","[M+H]+","1","QGJZLNKBHJESQX","C=C(C)[C@@H]1CC[C@@]2(CC[C@]3([C@@H3])[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@]43C)O)[C@@H]12)C(=O)O","C30H48O3",NA,NA,"QGJZLNKBHJESQX-FZFNOLFKSA-N",NA,NA,NA,"Betulinic Acid","2","993.498497",NA,NA,NA,NA,NA,NA,NA,12952,"MASSBANK_MONA","Drug",65,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",NA
"608.311","5.49","Positive","M+K","1","DPJNKUOXBZSZAI","CCCc1cc([nH]c(=O)c1CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccc(nc4)N5CCN(CC5)C(C)C)C","C33H43N7O2","2600134897_190816_MAS011_F10.mzXML","Unknown","DPJNKUOXBZSZAI-UHFFFAOYSA-N","UNC1999","experimental","N/A","UNC1999","2","5329358.10986328",9.07276726507905e-05,602,"","","","RMassBank",2021-06-27 14:07:02,1295,"Inhouse","Drug",22,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",569.3477996609
"399.1428","4.73","Positive","M+Na","1","INVTYAOGFAGBOE","c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNC(=O)OCc3cccnc3","C21H20N4O3","2600134897_190816_MAS011_F11.mzXML","DB11841","INVTYAOGFAGBOE-UHFFFAOYSA-N","MS-275","investigational","N/A","MS-275","2","11249340.5932617",-0.000824289808493591,457,"","","","RMassBank",2021-06-27 14:07:45,1297,"Inhouse","Drug",5,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",376.1535165291
"466.1197","5.82","Positive","M+K","1","FUBVWMNBEHXPSU","CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CCN4CCOCC4","C22H25N3O4S","2600134897_190816_MAS011_F12.mzXML","DB00680","FUBVWMNBEHXPSU-UHFFFAOYSA-N","moracizine","approved; investigational; withdrawn","N/A","moracizine","2","5190371.69628906",0.000822944808382344,589,"","","","RMassBank",2021-06-27 14:09:33,1301,"Inhouse","Drug",22,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",427.1565529965
"629.3697","N/A","Positive","[M+H]+","1","KJHKTHWMRKYKJE","C1=CC=C(C(=C1C)OCC(N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](N4CCCNC4=O)C(C)C)O)=O)C","C37H48N4O5",NA,NA,"KJHKTHWMRKYKJE-SUGCFTRWSA-N",NA,NA,NA,"Lopinavir%%CCMSLIB00000078124","2","1178144",NA,NA,NA,NA,NA,NA,NA,45710,"GNPS","Drug",178,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",628.3624466721
"130.1087","N/A","Positive","[M+H]+","1","XZWYZXLIPXDOLR","CN(C)C(=N)N=C(N)N","C4H11N5",NA,NA,"XZWYZXLIPXDOLR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS002205%%CCMSLIB00000212422","2","2188",NA,NA,NA,NA,NA,NA,NA,46737,"GNPS","Drug",8,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",129.1014213791
"339.0201","N/A","Positive","[M+H]+","1","JIVPVXMEBJLZRO","NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32","C14H11ClN2O4S",NA,NA,"JIVPVXMEBJLZRO-UHFFFAOYSA-N",NA,NA,NA,"MLS000069531-01!Chlorthalidone%%CCMSLIB00000085714","2","151944",NA,NA,NA,NA,NA,NA,NA,46549,"GNPS","Drug",186,"consensus","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",338.0127812519
"530.1911","N/A","Positive","[M+H]+","1","HHZIURLSWUIHRB","C1(=CC=C(C(=C1)NC2=NC=CC(=N2)C3=CN=CC=C3)C)C(=O)NC4=CC(=CC(=C4)N5C=C(N=C5)C)C(F)(F)F","C28H22F3N7O",NA,NA,"HHZIURLSWUIHRB-UHFFFAOYSA-N",NA,NA,NA,"Nilotinib%%CCMSLIB00000078007","2","502116",NA,NA,NA,NA,NA,NA,NA,45647,"GNPS","Drug",178,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",529.1837689647
"372.2322","N/A","Positive","[M+H]+","1","NKANXQFJJICGDU","CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3","C26H29NO",NA,NA,"NKANXQFJJICGDU-OCEACIFDSA-N",NA,NA,NA,"MLS001332535-01!TAMOXIFEN10540-29-1%%CCMSLIB00000085147","2","471172",NA,NA,NA,NA,NA,NA,NA,46370,"GNPS","Impurity",186,"consensus","Phenylpropanoids and polyketides","Stilbenes","",371.2248905582
"253.0972","N/A","Positive","[M+H]+","1","CXOFVDLJLONNDW","O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3","C15H12N2O2",NA,NA,"CXOFVDLJLONNDW-UHFFFAOYSA-N",NA,NA,NA,"MLS001074087-01!389-08-2%%CCMSLIB00000084814","2","73280",NA,NA,NA,NA,NA,NA,NA,46270,"GNPS","Drug",121,"consensus","Organoheterocyclic compounds","Azolidines","Imidazolidines",252.0898536398
"260.103","N/A","Positive","[M+H]+","1","GOTYRUGSSMKFNF","C1=CC(=C2C(=C1)C(N(C2)C3C(NC(CC3)=O)=O)=O)N","C13H13N3O3",NA,NA,"GOTYRUGSSMKFNF-UHFFFAOYSA-N",NA,NA,NA,"Lenalidomide%%CCMSLIB00000078006","2","115040",NA,NA,NA,NA,NA,NA,NA,45646,"GNPS","Drug",150,"consensus","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",259.0956672992
"415.1451","N/A","Positive","[M+H]+","1","DJBNUMBKLMJRSA","c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F","C17H20F6N2O3",NA,NA,"DJBNUMBKLMJRSA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU227606%%CCMSLIB00005777020","2","4414196",NA,NA,NA,NA,NA,NA,NA,42581,"GNPS","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",414.1377877187
"854.3382","N/A","Positive","[M+H]+","1","RCINICONZNJXQF","CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7","C47H51NO14",NA,NA,"RCINICONZNJXQF-MZXODVADSA-N",NA,NA,NA,"MLS002154218-01!16837-52-8%%CCMSLIB00000085132","2","1296768",NA,NA,NA,NA,NA,NA,NA,46365,"GNPS","Impurity",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",853.3309313517
"721.32","N/A","Positive","[M+H]+","1","NCDNCNXCDXHOMX","CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4","C37H48N6O5S2",NA,NA,"NCDNCNXCDXHOMX-XGKFQTDJSA-N",NA,NA,NA,"RITONAVIR%%CCMSLIB00000079259","2","1649404",NA,NA,NA,NA,NA,NA,NA,46184,"GNPS","Impurity",190,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",720.3127360625
"404.1558","N/A","Positive","[M+H]+","1","RGCVKNLCSQQDEP","OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1","C21H26ClN3OS",NA,NA,"RGCVKNLCSQQDEP-UHFFFAOYSA-N",NA,NA,NA,"MLS001146929-01!%%CCMSLIB00000085232","2","1050644",NA,NA,NA,NA,NA,NA,NA,46402,"GNPS","Drug",168,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",403.1484868723
"751.4991","N/A","Positive","[M+Na]+","1","KQXDHUJYNAXLNZ","O=C(O)C(CC)C1OC(C(C)CC1)C(C)C(O)C(C(=O)C(CC)C2OC3(OC4(OC(C)(CC4)C5OC(C)C(O)(CC)CC5)C(O)C=C3)C(C)CC2C)C","C42H70O11",NA,NA,"KQXDHUJYNAXLNZ-XQSDOZFQSA-N",NA,NA,NA,"Salinomycin","2","213.613613",NA,NA,NA,NA,NA,NA,NA,13293,"MASSBANK_MONA","Drug",6,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",750.4917890901
"419.0509","5.44","Positive","M+K","1","ZCHZSBUNJOCWCW","c1ccc(c(c1)N)SC(=C(C#N)C(=C(N)Sc2ccccc2N)C#N)N","C18H16N6S2","2600134897_190816_MAS011_G4.mzXML","Unknown","ZCHZSBUNJOCWCW-UHFFFAOYSA-N","U0126","Unknown","N/A","U0126","2","59167.9177246094",0.00164011267534137,549,"","","","RMassBank",2021-06-27 15:06:28,1339,"Inhouse","Drug",2,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",380.0877619248
"417.0879","5.48","Positive","M+Na","1","CITNMKKLNPYCDV","c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)/C=C/C(=O)NO","C21H18N2O4S","2600134897_190816_MAS011_G6.mzXML","Unknown","CITNMKKLNPYCDV-OVCLIPMQSA-N","3-[4-(Biphenyl-4-sulfonylamino)-phenyl]-N-hydroxy-acrylamide","Unknown","N/A","3-[4-(Biphenyl-4-sulfonylamino)-phenyl]-N-hydroxy-acrylamide","2","1845343.86621094",-2.51966313341436e-05,541,"","","","RMassBank",2021-06-27 15:07:25,1341,"Inhouse","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",394.0987037666
"123.0553","N/A","Positive","[M+H]+","1","DFPAKSUCGFBDDF","C1=CC(=CN=C1)C(=O)N","C6H6N2O",NA,NA,"DFPAKSUCGFBDDF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS100905%%CCMSLIB00000219305","2","2422",NA,NA,NA,NA,NA,NA,NA,47823,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",122.0479888251
"313.1733","6.48","Positive","M+H","1","CDOZDBSBBXSXLB","CCN(CC)C(C)CN1c2ccccc2Sc3c1cccc3","C19H24N2S","2600134897_190816_MAS011_G8.mzXML","DB00392","CDOZDBSBBXSXLB-UHFFFAOYSA-N","profenamine","approved","N/A","profenamine","2","376318520.833008",0.00239257543725487,739,"","","","RMassBank",2021-06-27 15:08:08,1343,"Inhouse","Drug",12,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",312.1659954708
"134.0964","4.17","Positive","M+H","1","AELCINSCMGFISI","c1ccc(cc1)[C@H]2C[C@@H]2N","C9H11N","2600134897_190816_MAS011_H10.mzXML","DB00752","AELCINSCMGFISI-UHFFFAOYSA-N","Tranylcypromine","approved; investigational","N/A","Tranylcypromine","2","19332957.1025391",0.00332440429442767,385,"","","","RMassBank",2021-06-27 15:08:38,1345,"Inhouse","Drug",6,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",133.0891253583
"543.0487","6.25","Positive","M+Na","1","XEAOPVUAMONVLA","c1cc(ccc1S(=O)(=O)N(Cc2ccc(cc2F)c3ncon3)[C@H](CCC(F)(F)F)C(=O)N)Cl","C20H17ClF4N4O4S","2600134897_190816_MAS011_H11.mzXML","DB11893","XEAOPVUAMONVLA-QGZVFWFLSA-N","avagacestat","investigational","N/A","avagacestat","2","12323538.7121582",5.37535563293078e-05,791,"","","","RMassBank",2021-06-27 15:15:12,1347,"Inhouse","Drug",147,"consensus","Organoheterocyclic compounds","Azoles","Oxadiazoles",520.0594922549
"531.156","N/A","Positive","[M+H]+","1","XMAYWYJOQHXEEK","CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2","C26H28Cl2N4O4",NA,NA,"XMAYWYJOQHXEEK-OZXSUGGESA-N",NA,NA,NA,"MLS001146934-01!%%CCMSLIB00000085416","2","1051760",NA,NA,NA,NA,NA,NA,NA,46461,"GNPS","Impurity",192,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",530.148736828
"563.2167","5","Positive","M+K","1","FIJWNTPHEHDJQG","CN1CCC(CC1)c2ccc(cc2)Nc3ncc4c(=O)c(cn(c4n3)c5ccc6c(c5)CCC6)C(=O)NOC","C30H32N6O3","2600134897_190816_MAS011_H2.mzXML","Unknown","FIJWNTPHEHDJQG-UHFFFAOYSA-N","8-(2_3-Dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2_3-d]pyrimidine-6-carboxamide","Unknown","N/A","8-(2_3-Dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2_3-d]pyrimidine-6-carboxamide","2","1226765.48681641",0.000105449077057964,545,"","","","RMassBank",2021-06-27 15:20:37,1358,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",524.2535649247
"292.0192","3.55","Positive","M+H","1","XYLJNLCSTIOKRM","c1cc(c(c2c1nccn2)Br)NC3=NCCN3","C11H10BrN5","2600134897_190816_MAS011_H3.mzXML","DB00484","XYLJNLCSTIOKRM-UHFFFAOYSA-N","brimonidine","approved","N/A","brimonidine","2","248225373.175781",-0.000256521540380758,311,"","","","RMassBank",2021-06-27 15:20:51,1359,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",291.011933947
"428.1596","4.87","Positive","M+K","1","ZWFJNEJUEIVLAL","c1cc2cc(c1)Nc3ncnc(n3)-c4cccc(c4)NCCCNC(=O)CNC2","C21H23N7O","2600134897_190816_MAS011_H4.mzXML","Unknown","ZWFJNEJUEIVLAL-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","1620165.46435547",0.000138478042361605,546,"","","","RMassBank",2021-06-27 15:21:44,1362,"Inhouse","Drug",4,"consensus","Phenylpropanoids and polyketides","Macrolactams","",389.1963843968
"487.0924","5.58","Positive","M+Na","1","AQGNHMOJWBZFQQ","Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N","C22H18Cl2N8","2600134897_190816_MAS011_H6.mzXML","Unknown","AQGNHMOJWBZFQQ-UHFFFAOYSA-N","CHIR-99021","experimental","N/A","CHIR-99021","2","5316851.31152344",-0.000827993440355756,697,"","","","RMassBank",2021-06-27 15:22:21,1364,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",464.1031240394
"446.1857","N/A","Positive","[M+H]+","1","ZJJXGWJIGJFDTL","Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3","C21H27N5O4S",NA,NA,"ZJJXGWJIGJFDTL-UHFFFAOYSA-N",NA,NA,NA,"MLS001148176-01!29094-61-9%%CCMSLIB00000085672","2","752928",NA,NA,NA,NA,NA,NA,NA,46538,"GNPS","Drug",174,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",445.1783510711
"432.2381","5.88","Positive","M+","1","LSGRZENCFIIHNV","CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)O[C@H]5CCCNC5","C23H28N8O","2600134897_190816_MAS011_H8.mzXML","Unknown","LSGRZENCFIIHNV-SFHVURJKSA-N","2-[(3S)-Piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1_5-a][1_3_5]triazin-4-amine","Unknown","N/A","2-[(3S)-Piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1_5-a][1_3_5]triazin-4-amine","2","36641946.2915039",0.00086431698222667,808,"","","","RMassBank",2021-06-27 15:26:00,1371,"Inhouse","Drug",50,"consensus","Organoheterocyclic compounds","Triazines","Aminotriazines",432.2385835625
"382.1041","5.6","Positive","M+Na","1","AUMDBEHGJRZSOO","c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N","C17H18ClN5O2","2600134897_190816_MAS011_H9.mzXML","Unknown","AUMDBEHGJRZSOO-UHFFFAOYSA-N","PF 4800567 hydrochloride","Unknown","N/A","PF 4800567 hydrochloride","2","261581.923339844",-0.000947148414916295,635,"","","","RMassBank",2021-06-27 15:26:54,1373,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Pyrazolopyrimidines","Pyrazolo[3,4-d]pyrimidines",359.114878558
"399.1468","5.13","Positive","M+Na","1","KHJFBUUFMUBONL","c1ccc2c(c1)C(=O)c3ccccc3C2(Cc4ccncc4)Cc5ccncc5","C26H20N2O","2600134899_190819_MAS011_A1.mzXML","Unknown","KHJFBUUFMUBONL-UHFFFAOYSA-N","XE-991","experimental","N/A","XE-991","2","5267764.140625",-0.000787703466716337,607,"","","","RMassBank",2021-06-27 15:27:19,1375,"Inhouse","Drug",7,"consensus","Benzenoids","Anthracenes","",376.1575392745
"325.1911","N/A","Positive","[M+H]+","1","LOUPRKONTZGTKE","COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@@H]4C=C)c2c1","C20H24N2O2",NA,NA,"LOUPRKONTZGTKE-VOMFEXJBSA-N",NA,NA,NA,"MLS001304041-01!%%CCMSLIB00000085673","2","347024",NA,NA,NA,NA,NA,NA,NA,46539,"GNPS","Drug",184,"consensus","Alkaloids and derivatives","Cinchona alkaloids","",324.183754025
"479.2051","6.92","Positive","M+","1","UXVSDVSUISWXKD","CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC","C26H29N3O6","2600134899_190819_MAS011_A11.mzXML","Unknown","UXVSDVSUISWXKD-UHFFFAOYSA-N","3-O-[2-[Benzyl(methyl)amino]ethyl] 5-O-methyl 2_6-dimethyl-4-(3-nitrophenyl)-3_4-dihydropyridine-3_5-dicarboxylate","Unknown","N/A","3-O-[2-[Benzyl(methyl)amino]ethyl] 5-O-methyl 2_6-dimethyl-4-(3-nitrophenyl)-3_4-dihydropyridine-3_5-dicarboxylate","2","21014805.4077148",0.00081174162009368,831,"","","","RMassBank",2021-06-27 15:29:27,1380,"Inhouse","Drug",25,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",479.2056116791
"356.0029","5.97","Positive","M+H","1","SAQUSDSPQYQNBG","c1ccc2c(c1)/C(=N\O)/C(=C/3\c4ccc(cc4NC3=O)Br)/N2","C16H10BrN3O2","2600134899_190819_MAS011_A12.mzXML","Unknown","SAQUSDSPQYQNBG-UHFFFAOYSA-N","BIO","Unknown","N/A","BIO","2","29368913.0297852",-0.000193001945333598,625,"","","","RMassBank",2021-06-27 15:29:58,1381,"Inhouse","Drug",36,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Hydroxyindoles",354.9956151808
"428.2544","N/A","Positive","[M+H]+","1","XKLMZUWKNUAPSZ","COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2","C24H33N3O4",NA,NA,"XKLMZUWKNUAPSZ-UHFFFAOYSA-N",NA,NA,NA,"MLS002154149-01!Ranolazine%%CCMSLIB00000085488","2","1618028",NA,NA,NA,NA,NA,NA,NA,46481,"GNPS","Drug",180,"consensus","Benzenoids","Phenol ethers","Anisoles",427.2470825633
"377.0647","5.01","Positive","M+NH4","1","PIWVARUFOMADFY","C1=CC=C(C(=C1)C2C(=NC3=CC(=C(C=C3)O)Cl)C(=O)NC2=O)[N+](=O)[O-]","C16H10ClN3O5","2600134899_190819_MAS011_A3.mzXML","Unknown","PIWVARUFOMADFY-UHFFFAOYSA-N","Pubchem_90735417","Unknown","N/A","Pubchem_90735417","2","1973699.94995117",-0.00134992549054006,488,"","","","RMassBank",2021-06-27 15:33:39,1387,"Inhouse","Drug",22,"consensus","Organoheterocyclic compounds","Pyrrolidines","Phenylpyrrolidines",359.0308741571
"457.0047","5.43","Positive","M+NH4","1","CYLWJCABXYDINA","CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F","C11H13ClF3N3O4S3","2600134899_190819_MAS011_A4.mzXML","DB01324","CYLWJCABXYDINA-UHFFFAOYSA-N","polythiazide","approved","N/A","polythiazide","2","90977982.9973145",0.00105642381144148,558,"","","","RMassBank",2021-06-27 16:16:09,1389,"Inhouse","Drug",200,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",438.9708563013
"199.0754","5.95","Positive","M+H","1","ISFPDBUKMJDAJH","c1ccc2c(c1)ccc3c2CCC(=O)O3","C13H10O2","2600134899_190819_MAS011_A5.mzXML","Unknown","ISFPDBUKMJDAJH-UHFFFAOYSA-N","splitomycin","experimental","N/A","splitomycin","2","3109397.05761719",0.00224483204603522,655,"","","","RMassBank",2021-06-27 16:16:25,1390,"Inhouse","Drug",16,"consensus","Organoheterocyclic compounds","Naphthopyrans","Naphthopyranones",198.0680555652
"576.2163","N/A","Positive","[M+H]+","1","YEEZWCHGZNKEEK","COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C","C31H33N3O6S",NA,NA,"YEEZWCHGZNKEEK-UHFFFAOYSA-N",NA,NA,NA,"ZAFIRLUKAST%%CCMSLIB00000079105","2","560732",NA,NA,NA,NA,NA,NA,NA,46097,"GNPS","Drug",189,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",575.2089824975
"606.1339","5.28","Positive","M+K","1","FPYJSJDOHRDAMT","Cc1c([nH]c(c1C(=O)N2CCN(CC2)C)C)/C=C\3/c4cc(ccc4NC3=O)S(=O)(=O)N(C)c5cccc(c5)Cl","C28H30ClN5O4S","2600134899_190819_MAS011_A8.mzXML","Unknown","FPYJSJDOHRDAMT-UHFFFAOYSA-N","SU 11274","Unknown","N/A","SU 11274","2","4839405.27880859",0.000565371454288528,558,"","","","RMassBank",2021-06-27 16:31:09,1397,"Inhouse","Drug",46,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",567.1706788774
"365.0786","N/A","Positive","[M+H]+","1","WYZWZEOGROVVHK","C[C@@H]1C[C@@H]2O[C@H]2\C=C/C=C/C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1","C18H17ClO6",NA,NA,"WYZWZEOGROVVHK-RPJJWQTDSA-N",NA,NA,NA,"(4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0⁶,⁸]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione","2","1072.000303",NA,NA,NA,NA,NA,NA,NA,8332,"MASSBANK_MONA","Drug",199,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",364.0713419883
"385.0796","4.85","Positive","M+K","1","OSUCQKNXQBPLDG","CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC","C17H18N2O6","2600134899_190819_MAS011_B10.mzXML","Unknown","OSUCQKNXQBPLDG-UHFFFAOYSA-N","Nefidipine","Unknown","N/A","Nefidipine","2","34396.6384277344",0.000195519960222993,494,"","","","RMassBank",2021-06-27 16:32:12,1400,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",346.1164623208
"375.0469","4.52","Positive","M+K","1","OWGLFIKZKQOYHZ","c1cc(cc(c1)Br)C(=O)N2CCC(CC2)N3CCCC3","C16H21BrN2O","2600134899_190819_MAS011_B11.mzXML","Unknown","OWGLFIKZKQOYHZ-UHFFFAOYSA-N","UNC 926 hydrochloride","Unknown","N/A","UNC 926 hydrochloride","2","40986.3217773438",-0.0011052198450479,504,"","","","RMassBank",2021-06-27 16:33:18,1403,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",336.0837019066
"222.9954","N/A","Positive","[M+H]+","1","BZKPWHYZMXOIDC","CC(=O)NC1=NN=C(S1)S(N)(=O)=O","C4H6N4O3S2",NA,NA,"BZKPWHYZMXOIDC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU036603%%CCMSLIB00005767195","2","1536372.375245",NA,NA,NA,NA,NA,NA,NA,39876,"GNPS","Drug",15,"consensus","Organoheterocyclic compounds","Azoles","Thiadiazoles",221.9881074597
"281.1747","N/A","Positive","[M+H]+","1","KQNZDYYTLMIZCT","C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1","C16H24O4",NA,NA,"KQNZDYYTLMIZCT-XPABHHOTSA-N",NA,NA,NA,"Massbank:FIO00534%%CCMSLIB00000215911","2","28626",NA,NA,NA,NA,NA,NA,NA,31408,"GNPS","Drug",44,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","",280.1674352588
"445.2082","4.61","Positive","M+H","1","KKZJGLLVHKMTCM","c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO","C22H28N4O6","2600134899_190819_MAS011_B3.mzXML","DB01204","KKZJGLLVHKMTCM-UHFFFAOYSA-N","mitoxantrone","approved; investigational","N/A","mitoxantrone","2","4804879.7199707",0.000934148924665426,462,"","","","RMassBank",2021-06-27 16:36:42,1407,"Inhouse","Drug",31,"consensus","Benzenoids","Anthracenes","Anthraquinones",444.2008606522
"429.3363","7.61","Positive","M+H","1","ZBESASFHIWDSCJ","CCCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O","C28H44O3","2600134899_190819_MAS011_B5.mzXML","Unknown","ZBESASFHIWDSCJ-WCWDXBQESA-N","OBAA","Unknown","N/A","OBAA","2","31617408.9143066",0.00102807686467173,869,"","","","RMassBank",2021-06-27 16:38:25,1408,"Inhouse","Drug",139,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",428.3290212787
"169.0372","3.79","Positive","M+Na","1","QMNUDYFKZYBWQX","c1ccc2c(c1)c(=O)[nH]cn2","C8H6N2O","2600134899_190819_MAS011_B6.mzXML","Unknown","QMNUDYFKZYBWQX-UHFFFAOYSA-N","4-HQN","experimental","N/A","4-HQN","2","362950.529296875",-0.00185171795369495,332,"","","","RMassBank",2021-06-27 16:38:54,1410,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",146.0479888251
"560.1881","5.38","Positive","M+K","1","AVDSOVJPJZVBTC","CC1(CC(=O)c2c(nn(c2C1)c3cc(c(cc3)C(=O)N)N[C@H]4CC[C@@H](CC4)OC(=O)CN)C(F)(F)F)C","C25H30F3N5O4","2600134899_190819_MAS011_B8.mzXML","DB06070","AVDSOVJPJZVBTC-CTYIDZIISA-N","SNX-5422","investigational","N/A","SNX-5422","2","395230.521728516",0.000219016989599707,582,"","","","RMassBank",2021-06-27 16:42:26,1412,"Inhouse","Drug",27,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",521.2249650774
"390.0344","N/A","Positive","[M+H]+","1","BOCUKUHCLICSIY","NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3C[C@@H]4C[C@H]3C=C4)cc1Cl","C14H16ClN3O4S2",NA,NA,"BOCUKUHCLICSIY-QJWLJZLASA-N",NA,NA,NA,"MLS002153205-01!%%CCMSLIB00000085855","2","48124",NA,NA,NA,NA,NA,NA,NA,46594,"GNPS","Drug",178,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",389.0270511076
"366.0674","N/A","Positive","[M+H]+","1","NDDAHWYSQHTHNT","C1=C(C=C(C(=C1)Cl)S(N)(=O)=O)C(NN2C3=C(CC2C)C=CC=C3)=O","C16H16ClN3O3S",NA,NA,"NDDAHWYSQHTHNT-UHFFFAOYSA-N",NA,NA,NA,"Indapamide%%CCMSLIB00000078261","2","295452",NA,NA,NA,NA,NA,NA,NA,45781,"GNPS","Drug",119,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",365.0600657955
"277.0795","N/A","Positive","[M+H]+","1","MKXKFYHWDHIYRV","CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F","C11H11F3N2O3",NA,NA,"MKXKFYHWDHIYRV-UHFFFAOYSA-N",NA,NA,NA,"MLS001065596-01!FLUTAMIDE13311-84-7%%CCMSLIB00000086054","2","41340",NA,NA,NA,NA,NA,NA,NA,46645,"GNPS","Drug",174,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",276.0721528298
"293.0898","3.84","Positive","M+K","1","PTKSEFOSCHHMPD","COc1ccc(c(c1)C(CNC(=O)CN)O)OC","C12H18N2O4","2600134899_190819_MAS011_C2.mzXML","DB00211","PTKSEFOSCHHMPD-UHFFFAOYSA-N","midodrine","approved","N/A","midodrine","2","75087.4880371094",0.000271216144325799,334,"","","","RMassBank",2021-06-27 16:51:06,1422,"Inhouse","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",254.1266330766
"341.1972","N/A","Positive","[M+H]+","1","XDRYMKDFEDOLFX","NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1","C19H24N4O2",NA,NA,"XDRYMKDFEDOLFX-UHFFFAOYSA-N",NA,NA,NA,"MMV000062%%CCMSLIB00004722016","2","136223.618084",NA,NA,NA,NA,NA,NA,NA,46683,"GNPS","Drug",76,"consensus","Benzenoids","Phenol ethers","",340.1899020354
"482.1268","5.98","Positive","M+NH4","1","WXCXUHSOUPDCQV","CC1(C(=O)N(C(=S)N1c2ccc(c(c2)F)C(=O)NC)c3ccc(c(c3)C(F)(F)F)C#N)C","C21H16F4N4O2S","2600134899_190819_MAS011_C5.mzXML","DB08899","WXCXUHSOUPDCQV-UHFFFAOYSA-N","Enzalutamide","approved","N/A","Enzalutamide","2","798381.933349609",-0.000183580818519897,624,"","","","RMassBank",2021-06-27 16:54:14,1427,"Inhouse","Drug",32,"consensus","Organoheterocyclic compounds","Azolidines","Imidazolidines",464.0929852686
"429.1666","6.24","Positive","M+NH4","1","SRZRLJWUQFIZRH","CC1([C@@H]([C@H](c2cc(ccc2O1)OCCCC(F)(F)F)N(C)S(=O)(=O)C)O)C","C17H24F3NO5S","2600134899_190819_MAS011_C6.mzXML","Unknown","SRZRLJWUQFIZRH-LSDHHAIUSA-N","HMR 1556","Unknown","N/A","HMR 1556","2","204761583.509521",-0.000233031411672237,706,"","","","RMassBank",2021-06-27 16:59:09,1430,"Inhouse","Drug",166,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",411.1327041761
"503.253","4.77","Positive","M+Na","1","LRYQICZRYIMYIL","CCN1CC[C@H]([C@H](C1)C)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4cccc5c4c(ncn5)N","C29H32N6O","2600134899_190819_MAS011_C7.mzXML","Unknown","LRYQICZRYIMYIL-YADARESESA-N","N/A","Unknown","N/A","N/A","2","6000349.49829102",-0.000668469563680813,513,"","","","RMassBank",2021-06-27 16:59:55,1432,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",480.2637356805
"539.2087","5.21","Positive","M+Na","1","HYHIYZMIFPJROG","CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(\c3ccccc3)/Nc4ccc(cc4)CN5CCCCC5)/C(=O)N2","C29H32N4O3S","2600134899_190819_MAS011_C8.mzXML","Unknown","HYHIYZMIFPJROG-UHFFFAOYSA-N","Hesperadin hydrochloride","Unknown","N/A","Hesperadin hydrochloride","2","9170758.45141602",-3.74795735156209e-05,565,"","","","RMassBank",2021-06-27 17:02:24,1434,"Inhouse","Drug",32,"consensus","","","",516.2194876043
"510.0997","5.14","Positive","M+K","1","VMJFTOSOFDEKTM","Cn1cc(cn1)c2cc3c(ccc4ccc(cc4c3=O)CS(=O)(=O)NCc5ccccn5)nc2","C25H21N5O3S","2600134899_190819_MAS011_C9.mzXML","Unknown","VMJFTOSOFDEKTM-UHFFFAOYSA-N","MK-8033","experimental","N/A","MK-8033","2","644092.26171875",0.000736504532400144,527,"","","","RMassBank",2021-06-27 17:04:46,1437,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyrazolylpyridines",471.1364862564
"423.2078","5.24","Positive","M+K","1","ALOBUEHUHMBRLE","CCCCCCCN(CC)CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O","C20H36N2O3S","2600134899_190819_MAS011_D1.mzXML","DB00308","ALOBUEHUHMBRLE-UHFFFAOYSA-N","ibutilide","approved","N/A","ibutilide","2","32367.0090332031",0.00092103830317202,563,"","","","RMassBank",2021-06-27 17:07:25,1440,"Inhouse","Drug",2,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylbutylamines",384.2446397223
"219.1366","5.93","Positive","M+","1","BUXRLJCGHZZYNE","CC(C)NC[C@@H](c1ccc(c(c1)C#N)N)O","C12H17N3O","2600134899_190819_MAS011_D10.mzXML","Unknown","BUXRLJCGHZZYNE-UHFFFAOYSA-N","cimaterol","experimental","N/A","cimaterol","2","510069.981445312",0.00182849744576174,733,"","","","RMassBank",2021-06-27 17:08:19,1442,"Inhouse","Drug",11,"consensus","Benzenoids","Benzene and substituted derivatives","Benzonitriles",219.1371381834
"188.1434","N/A","Positive","[M+H]+","1","MEZLKOACVSPNER","C[C@H](CC1=CC=CC=C1)N(C)CC#C","C13H17N",NA,NA,"MEZLKOACVSPNER-GFCCVEGCSA-N",NA,NA,NA,"Selegiline","2","1235",NA,NA,NA,NA,NA,NA,NA,24593,"MASSBANK_EU","Impurity",4,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",187.1360755509
"398.2113","4.51","Positive","M+","1","WINHZLLDWRZWRT","CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C","C22H27FN4O2","2600134899_190819_MAS011_D12.mzXML","DB01268","WINHZLLDWRZWRT-UHFFFAOYSA-N","N-[2-(Diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2_4-dimethyl-1H-pyrrole-3-carboxamide","approved; investigational","N/A","N-[2-(Diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2_4-dimethyl-1H-pyrrole-3-carboxamide","2","61483141.5390625",0.00103560799956776,448,"","","","RMassBank",2021-06-27 17:10:40,1446,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",398.2117803317
"817.4077","5.7","Positive","M+H","1","VYEWZWBILJHHCU","CCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc(=O)[nH]c4=O)O)O)O)O)O","C37H60N4O16","2600134899_190819_MAS011_D2.mzXML","Unknown","VYEWZWBILJHHCU-OMQUDAQFSA-N","(E)-N-[(2S_3R_4R_5R_6R)-2-[(2R_3R_4S_5S_6S)-3-Acetamido-5-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R_3S_4R_5R)-5-(2_4-dioxopyrimidin-1-yl)-3_4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4_5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide","Unknown","N/A","(E)-N-[(2S_3R_4R_5R_6R)-2-[(2R_3R_4S_5S_6S)-3-Acetamido-5-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R_3S_4R_5R)-5-(2_4-dioxopyrimidin-1-yl)-3_4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4_5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide","2","14246664.1555176",0.000479186475958973,561,"","","","RMassBank",2021-06-27 17:14:28,1447,"Inhouse","Drug",200,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",816.4004079004
"431.0683","N/A","Positive","[M+H]+","1","LKJPYSCBVHEWIU","c1(c(ccc(c1)NC([C@@](CS(c1ccc(F)cc1)(=O)=O)(C)O)=O)C#N)C(F)(F)F","C18H14F4N2O4S",NA,NA,"LKJPYSCBVHEWIU-KRWDZBQOSA-N",NA,NA,NA,"Bicalutamide","2","3475",NA,NA,NA,NA,NA,NA,NA,22255,"MASSBANK_EU","Drug",13,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",430.0610164382
"655.3104","6.03","Positive","M+K","1","NBLHYUDKUJBLNS","C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)\C)OC)OC(=O)N)\C)C)O)OC","C32H48N4O8","2600134899_190819_MAS011_D6.mzXML","Unknown","NBLHYUDKUJBLNS-ANHIAMKASA-N","17-DMAG hydrochloride","Unknown","N/A","17-DMAG hydrochloride","2","10547845.2868652",8.803572975486e-05,746,"","","","RMassBank",2021-06-27 17:32:05,1454,"Inhouse","Drug",98,"consensus","Phenylpropanoids and polyketides","Macrolactams","",616.3471905384
"380.222","N/A","Positive","[M+H]+","1","ADEBPBSSDYVVLD","COC1=CC2=C(C=C1OC)C(=O)C(CC3CCN(CC3)CC4=CC=CC=C4)C2","C24H29NO3",NA,NA,"ADEBPBSSDYVVLD-UHFFFAOYSA-N",NA,NA,NA,"Donepezil","2","421.208834",NA,NA,NA,NA,NA,NA,NA,6282,"MASSBANK_MONA","Drug",162,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",379.2147198024
"442.1405","5.44","Positive","M+Na","1","MOVBBVMDHIRCTG","c1ccc2c(c1)[nH]c(n2)c3c(c4cc(ccc4[nH]c3=O)Cl)N[C@@H]5CN6CCC5CC6","C23H22ClN5O","2600134899_190819_MAS011_D8.mzXML","DB06852","MOVBBVMDHIRCTG-LJQANCHMSA-N","CHIR-124","experimental","N/A","CHIR-124","2","4798928.75097656",-0.000814694049979632,602,"","","","RMassBank",2021-06-27 17:33:44,1459,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",419.1512640643
"403.0422","N/A","Positive","[M+H]+","1","MNDBXUUTURYVHR","N1=CC(=C(C(=C1)Cl)NC(C2=CC=C(C(=C2)OCC3CC3)OC(F)F)=O)Cl","C17H14Cl2F2N2O3",NA,NA,"MNDBXUUTURYVHR-UHFFFAOYSA-N",NA,NA,NA,"Roflumilast%%CCMSLIB00000078452","2","554124",NA,NA,NA,NA,NA,NA,NA,45876,"GNPS","Drug",153,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",402.0349301461
"554.1953","6.19","Positive","M+K","1","AXRCEOKUDYDWLF","Cn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C6CCN(CC6)Cc7ccccn7","C32H29N5O2","2600134899_190819_MAS011_E11.mzXML","DB06486","AXRCEOKUDYDWLF-UHFFFAOYSA-N","enzastaurin","investigational","N/A","enzastaurin","2","920336.366210938",0.000120879348789076,697,"","","","RMassBank",2021-06-27 17:36:45,1463,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Indoles and derivatives","N-alkylindoles",515.2321012011
"531.2714","7.73","Positive","M+NH4","1","OGNYUTNQZVRGMN","[H]N(c1ccc(cc1)N([H])C(=O)c2ccccc2)c3c4cc(c(cc4ncn3)OCCCN5CCOCC5)OC","C29H31N5O4","2600134899_190819_MAS011_E2.mzXML","Unknown","OGNYUTNQZVRGMN-UHFFFAOYSA-N","ZM-447439","experimental","N/A","ZM-447439","2","1985022.51416016",-0.000921203718188303,991,"","","","RMassBank",2021-06-27 17:38:01,1467,"Inhouse","Drug",47,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",513.2375805095
"378.0907","4.76","Positive","M+NH4","1","CTESJDQKVOEUOY","c1ccc(c(c1)c2ccc(cc2)c3csc4c3c(c(c(=O)[nH]4)C#N)O)O","C20H12N2O3S","2600134899_190819_MAS011_E4.mzXML","Unknown","CTESJDQKVOEUOY-UHFFFAOYSA-N","A-769662","experimental","N/A","A-769662","2","5836512.37207031",-0.000422674377853016,469,"","","","RMassBank",2021-06-27 17:39:04,1471,"Inhouse","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",360.0568389519
"413.1152","7.48","Positive","M+","1","MUTBJZVSRNUIHA","c1ccc2cc(ccc2c1)S(=O)(=O)N3CCN(CC3)c4ncc(cn4)C(=O)NO","C19H19N5O4S","2600134899_190819_MAS011_E5.mzXML","DB12382","MUTBJZVSRNUIHA-UHFFFAOYSA-N","R-306465","investigational","N/A","R-306465","2","2143346.09204102",0.00167941206872049,940,"","","","RMassBank",2021-06-27 17:43:24,1475,"Inhouse","Drug",65,"consensus","Benzenoids","Naphthalenes","Naphthalene sulfonic acids and derivatives",413.1157508143
"397.0883","5.82","Positive","M+Na","1","WEVYNIUIFUYDGI","c1cc(cc(c1)C(=O)N)c2cc(ncn2)Nc3ccc(cc3)OC(F)(F)F","C18H13F3N4O2","2600134899_190819_MAS011_E6.mzXML","Unknown","WEVYNIUIFUYDGI-UHFFFAOYSA-N","GNF-2","experimental","N/A","GNF-2","2","449723.927246094",-0.000670403238492797,640,"","","","RMassBank",2021-06-27 17:44:01,1477,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",374.0990362823
"552.0616","5.72","Positive","M+Na","1","HIWVLHPKZNBSBE","CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N","C25H16ClN7O3S","2600134899_190819_MAS011_E7.mzXML","Unknown","HIWVLHPKZNBSBE-OUKQBFOZSA-N","G007-LK","experimental","N/A","G007-LK","2","98563.095703125",-0.000116308219899442,568,"","","","RMassBank",2021-06-27 17:47:58,1480,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridyltriazoles",529.0723618163
"209.1285","N/A","Positive","[M+H]+","1","QCHFTSOMWOSFHM","CC[C@H]1[C@H](COC1=O)Cc2cncn2C","C11H16N2O2",NA,NA,"QCHFTSOMWOSFHM-WPRPVWTQSA-N",NA,NA,NA,"Massbank:NA002710%%CCMSLIB00005770962","2","1345148.473145",NA,NA,NA,NA,NA,NA,NA,40642,"GNPS","Drug",7,"consensus","Alkaloids and derivatives","","",208.1211537682
"181.072","N/A","Positive","[M+H]+","1","ZFXYFBGIUFBOJW","CN1C2=C(C(=O)N(C1=O)C)NC=N2","C7H8N4O2",NA,NA,"ZFXYFBGIUFBOJW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS099206%%CCMSLIB00000219223","2","2143",NA,NA,NA,NA,NA,NA,NA,47807,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",180.0647015218
"518.1288","5.83","Positive","M+K","1","ULSSJYNJIZWPSB","C[C@@H](C(=O)N[C@H]1c2ccccc2-c3ccccc3N(C1=O)C)NC(=O)[C@H](c4cc(cc(c4)F)F)O","C26H23F2N3O4","2600134899_190819_MAS011_F11.mzXML","Unknown","ULSSJYNJIZWPSB-CVRXJBIPSA-N","LY411575","experimental","N/A","LY411575","2","4452924.98706055",0.000219618641075076,595,"","","","RMassBank",2021-06-27 17:53:22,1488,"Inhouse","Drug",18,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",479.1656386423
"495.1018","6.84","Positive","M+K","1","DNVXATUJJDPFDM","Cc1c(sc-2c1C(=N[C@@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C","C23H25ClN4O2S","2600134899_190819_MAS011_F12.mzXML","Unknown","DNVXATUJJDPFDM-QGZVFWFLSA-N","(-)-JQ1","Unknown","N/A","(-)-JQ1","2","8086925.06616211",0.000712157915741785,749,"","","","RMassBank",2021-06-27 18:01:21,1494,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Thienodiazepines","",456.1386504675
"483.1403","6.77","Positive","M+Na","1","YULUCECVQOCQFQ","c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O)CN)C(F)(F)F","C26H19F3N4O","2600134899_190819_MAS011_F2.mzXML","Unknown","YULUCECVQOCQFQ-UHFFFAOYSA-N","AR-12","experimental","N/A","AR-12","2","5191412.32177734",-0.000547893182102092,708,"","","","RMassBank",2021-06-27 18:01:48,1495,"Inhouse","Drug",6,"consensus","Benzenoids","Phenanthrenes and derivatives","",460.1510718528
"186.0737","0.88","Positive","M+Na","1","LXBIFEVIBLOUGU","C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O","C6H13NO4","2600134899_190819_MAS011_F3.mzXML","DB03206","LXBIFEVIBLOUGU-KVTDHHQDSA-N","1-deoxymannojirimycin","investigational","N/A","1-deoxymannojirimycin","2","513960.647705078",-0.00169185300512583,77,"","","","RMassBank",2021-06-27 18:02:52,1499,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Piperidines","",163.0844339109
"381.1575","5.31","Positive","M+K","1","UIAYVIIHMORPSJ","CN(C1CCCCC1)C(=O)CCCOc2ccc3c(c2)ccc(=O)[nH]3","C20H26N2O3","2600134899_190819_MAS011_F4.mzXML","Unknown","UIAYVIIHMORPSJ-UHFFFAOYSA-N","cilostamide","experimental","N/A","cilostamide","2","121736.147216797",0.000211961455369015,533,"","","","RMassBank",2021-06-27 18:03:30,1502,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",342.1943187113
"364.153","5.41","Positive","M+","1","RVAQIUULWULRNW","CC(C)c1cc(c(cc1O)O)c2n[nH]c(=O)n2c3ccc4c(c3)ccn4C","C20H20N4O3","2600134899_190819_MAS011_F6.mzXML","DB12047","RVAQIUULWULRNW-UHFFFAOYSA-N","ganetespib","investigational","N/A","ganetespib","2","38165273.3671875",0.0010736989709337,548,"","","","RMassBank",2021-06-27 18:04:32,1505,"Inhouse","Drug",7,"consensus","Organoheterocyclic compounds","Azoles","Triazoles",364.1535165291
"533.2161","5.24","Positive","M+K","1","DYGBNAYFDZEYBA","COc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(Cc3[nH]c(=O)c4c(n3)CCOC4)CC5CC5","C27H34N4O5","2600134899_190819_MAS011_F8.mzXML","Unknown","DYGBNAYFDZEYBA-UHFFFAOYSA-N","NVP-TNKS656","experimental","N/A","NVP-TNKS656","2","15043956.7746582",0.000122634592338608,523,"","","","RMassBank",2021-06-27 18:06:14,1508,"Inhouse","Drug",11,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",494.2528962227
"477.0842","6.74","Positive","M+H","1","KCFYEAOKVJSACF","CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C)CSc3ccccc3","C22H25BrN2O3S","2600134899_190819_MAS011_F9.mzXML","DB13609","KCFYEAOKVJSACF-UHFFFAOYSA-N","arbidol","experimental; investigational","N/A","arbidol","2","1298128912.625",0.000509114905156089,906,"","","","RMassBank",2021-06-27 18:07:15,1509,"Inhouse","Drug",38,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",476.0769019692
"402.1337","5.25","Positive","M+Na","1","WSMQUUGTQYPVPD","Cc1c2c(nc(n1)N)C[C@@H](NC2=O)c3ccc(cc3c4cccc(n4)OC)F","C20H18FN5O2","2600134899_190819_MAS011_G10.mzXML","Unknown","WSMQUUGTQYPVPD-OAHLLOKOSA-N","NVP-HSP990","experimental","N/A","NVP-HSP990","2","15018384.25",-0.000775635661927022,538,"","","","RMassBank",2021-06-27 18:08:51,1511,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",379.144429048
"657.1636","N/A","Positive","[M+H]+","1","NRUKOCRGYNPUPR","C1=C2C(=CC3=C1OCO3)[C@@H]([C@@]4([C@@H]([C@@H]2O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)CO[C@H](O6)C7=CC=CS7)O)O)COC4=O)[H])C8=CC(=C(C(=C8)OC)O)OC","C32H32O13S",NA,NA,"NRUKOCRGYNPUPR-DKQCQWADSA-N",NA,NA,NA,"Teniposide%%CCMSLIB00000078288","2","338220",NA,NA,NA,NA,NA,NA,NA,45797,"GNPS","Drug",186,"consensus","Lignans, neolignans and related compounds","Lignan lactones","Podophyllotoxins",656.1563378045
"326.2478","N/A","Positive","[M+H]+","1","OOGJQPCLVADCPB","CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C","C22H31NO",NA,NA,"OOGJQPCLVADCPB-HXUWFJFHSA-N",NA,NA,NA,"MLS001195620-01!tolterodine%%CCMSLIB00000084795","2","834940",NA,NA,NA,NA,NA,NA,NA,46264,"GNPS","Drug",151,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",325.2405406224
"535.0384","4.68","Positive","M+Na","1","SUPVGFZUWFMATN","CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4","C18H21IN6O2S","2600134899_190819_MAS011_G3.mzXML","DB12638","SUPVGFZUWFMATN-UHFFFAOYSA-N","PU-H71","investigational","N/A","PU-H71","2","2239403.9375",310938.336372276,452,"","","","RMassBank",2021-06-27 18:18:18,1519,"Inhouse","Drug",27,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",385.1446456395
"519.8039","5.55","Positive","M+H","1","LMXYVLFTZRPNRV","c1cc2c(cc1I)/C(=C/c3cc(c(c(c3)Br)O)Br)/C(=O)N2","C15H8Br2INO2","2600134899_190819_MAS011_G5.mzXML","Unknown","LMXYVLFTZRPNRV-UHFFFAOYSA-N","GW 5074","Unknown","N/A","GW 5074","2","7651170.55029297",322994.778745078,550,"","","","RMassBank",2021-06-27 18:18:45,1520,"Inhouse","Drug",17,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",391.8921547062
"614.3701","N/A","Positive","[M+H]+","1","CBVCZFGXHXORBI","CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45","C36H47N5O4",NA,NA,"CBVCZFGXHXORBI-PXQQMZJSSA-N",NA,NA,NA,"Indinavir%%CCMSLIB00000078964","2","393240",NA,NA,NA,NA,NA,NA,NA,46009,"GNPS","Impurity",168,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",613.3627810231
"338.2115","N/A","Positive","[M+H]+","1","POZRVZJJTULAOH","[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3","C22H27NO2",NA,NA,"POZRVZJJTULAOH-LHZXLZLDSA-N",NA,NA,NA,"Danazol","2","17733",NA,NA,NA,NA,NA,NA,NA,24801,"MASSBANK_EU","Drug",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",337.2041551161
"622.1699","5.3","Positive","M+K","1","JEMJAABFSYOLAP","Cc1cc(ccn1)Cn2c(c(c3ccnc(c3c2=O)OCc4ncccn4)c5cc(c(c(c5)OC)OC)OC)C(=O)OC","C31H29N5O7","2600134899_190819_MAS011_H10.mzXML","Unknown","JEMJAABFSYOLAP-UHFFFAOYSA-N","T-0156","experimental","N/A","T-0156","2","6962535.52246094",9.07961837596094e-05,623,"","","","RMassBank",2021-06-27 18:29:16,1530,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Naphthyridines",583.2066743116
"622.4803","7.97","Positive","M+H","1","OUKWLRHRXOPODD","CC(C)N1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C5CCCCC5)OC)OCCCN6CCCCC6","C36H59N7O2","2600134899_190819_MAS011_H11.mzXML","Unknown","OUKWLRHRXOPODD-UHFFFAOYSA-N","UNC0646","experimental","N/A","UNC0646","2","6899792.27172852",0.000651571849054225,1445,"","","","RMassBank",2021-06-27 18:29:41,1531,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",621.4730001745
"494.2026","6.78","Positive","M+Na","1","NCZYSQOTAYFTNM","Cc1c(cc(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4)C(F)(F)F","C26H28F3N3O2","2600134899_190819_MAS011_H12.mzXML","Unknown","NCZYSQOTAYFTNM-UHFFFAOYSA-N","HC 067047","Unknown","N/A","HC 067047","2","19264345.4348145",-0.000531177464303844,1005,"","","","RMassBank",2021-06-27 18:32:10,1533,"Inhouse","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",471.2133377586
"225.0692","5.76","Positive","M+NH4","1","DOEWDSDBFRHVAP","Cc1ccc(cc1)S(=O)(=O)/C=C/C#N","C10H9NO2S","2600134899_190819_MAS011_H2.mzXML","Unknown","DOEWDSDBFRHVAP-KRXBUXKQSA-N","BAY-11-7082","investigational","N/A","BAY-11-7082","2","149901.953857422",-0.000676277627333005,582,"","","","RMassBank",2021-06-27 18:32:33,1534,"Inhouse","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","Toluenes",207.0353752283
"428.1669","5.24","Positive","M+Na","1","MHXGEROHKGDZGO","CN1CCC(CC1)CNc2ccc3ncc(n3n2)c4cccc(c4)OC(F)(F)F","C20H22F3N5O","2600134899_190819_MAS011_H4.mzXML","DB12494","MHXGEROHKGDZGO-UHFFFAOYSA-N","SGI-1776","investigational","N/A","SGI-1776","2","73336.73046875",-0.000631084060366898,588,"","","","RMassBank",2021-06-27 18:33:20,1536,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",405.1776209543
"164.1434","4.21","Positive","M+H","1","RXQCGGRTAILOIN","CC(C)(Cc1ccccc1)NC","C11H17N","2600134899_190819_MAS011_H6.mzXML","DB01365","RXQCGGRTAILOIN-UHFFFAOYSA-N","mephentermine","approved","N/A","mephentermine","2","150827508.101807",0.00271220644833575,402,"","","","RMassBank",2021-06-27 18:33:35,1537,"Inhouse","Drug",5,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",163.1360755509
"160.1121","N/A","Positive","[M+H]+","1","DPWPWRLQFGFJFI","C#CCN(C)Cc1ccccc1","C11H13N",NA,NA,"DPWPWRLQFGFJFI-UHFFFAOYSA-N",NA,NA,NA,"Pargyline","2","1280",NA,NA,NA,NA,NA,NA,NA,24793,"MASSBANK_EU","Drug",16,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",159.1047754225
"368.2822","7.15","Positive","M+2H","2","UIEATEWHFDRYRU","CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3","C24H34N2O","2600134899_190819_MAS011_H9.mzXML","DB01244","UIEATEWHFDRYRU-UHFFFAOYSA-N","bepridil","approved; withdrawn","N/A","bepridil","2","65474903.4338379",1000002.98395626,1006,"","","","RMassBank",2021-06-27 18:34:30,1540,"Inhouse","Drug",28,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",366.2670897239
"374.1185","7.52","Positive","M+Na","1","OGQICQVSFDPSEI","CCOC(=O)c1ccc(nc1)C#Cc2ccc3c(c2)C(CCS3)(C)C","C21H21NO2S","2600134900_190816_MAS011_A1_20190816213026.mzXML","DB00799","OGQICQVSFDPSEI-UHFFFAOYSA-N","tazarotene","approved; investigational","N/A","tazarotene","2","2400319.71630859",-3.76673465581816e-06,2103,"","","","RMassBank",2021-06-27 18:37:25,1542,"Inhouse","Drug",147,"consensus","Lipids and lipid-like molecules","Prenol lipids","Retinoids",351.1292756135
"536.008","5.15","Positive","M+K","1","RTHRCOIONCZINZ","Cc1cc(c(cc1C)[N+](=O)[O-])c2ccc(o2)/C=C\3/C(=O)N/C(=N/c4ccc(c(c4)C(=O)O)Cl)/S3","C23H16ClN3O6S","2600134900_190816_MAS011_A11.mzXML","Unknown","RTHRCOIONCZINZ-UHFFFAOYSA-N","PT 1","Unknown","N/A","PT 1","2","276852.932373047",0.000653517558099484,524,"","","","RMassBank",2021-06-27 18:54:58,1545,"Inhouse","Drug",48,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",497.0448096618
"426.1327","4.87","Positive","M+K","1","WQAGVQVBDHOHRD","Cc1c[nH]c2c1c(ncn2)c3ccc(cc3)NC(=O)N(CCO)c4ccccc4","C22H21N5O2","2600134900_190816_MAS011_A12.mzXML","Unknown","WQAGVQVBDHOHRD-UHFFFAOYSA-N","SR 7826","Unknown","N/A","SR 7826","2","480482.828125",0.000159083735948116,483,"","","","RMassBank",2021-06-27 18:55:29,1548,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",387.1695009443
"636.3967","6.35","Positive","M+NH4","1","TYFTWYMXUWCOOB","CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C=O)NC(=O)OCc1ccccc1","C32H50N4O8","2600134900_190816_MAS011_A3.mzXML","Unknown","TYFTWYMXUWCOOB-YICLCXKGSA-N","PSI","Unknown","N/A","PSI","2","2855724.0859375",-0.000777045537783224,863,"","","","RMassBank",2021-06-27 19:02:33,1552,"Inhouse","Drug",100,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",618.3628406026
"379.0516","6.18","Positive","M+K","1","OEGJBRZAJRPPHL","c1ccc(c(c1)Nc2c(nc3c(n2)non3)Nc4ccccc4F)F","C16H10F2N6O","2600134900_190816_MAS011_A4.mzXML","Unknown","OEGJBRZAJRPPHL-UHFFFAOYSA-N","BAM 15","Unknown","N/A","BAM 15","2","710884.200927734",0.000279093204826765,690,"","","","RMassBank",2021-06-27 19:04:59,1555,"Inhouse","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",340.0883913743
"397.1632","4.63","Positive","M+","1","MAUCONCHVWBMHK","CN(C)Cc1c2ccccc2oc1C(=O)NCCOc3ccc(cc3)C(=O)NO","C21H23N3O5","2600134900_190816_MAS011_A5.mzXML","DB12565","MAUCONCHVWBMHK-UHFFFAOYSA-N","Abexinostat","investigational","N/A","Abexinostat","2","119628467.072266",0.000986221023013621,475,"","","","RMassBank",2021-06-27 19:07:13,1557,"Inhouse","Drug",93,"consensus","Organoheterocyclic compounds","Benzofurans","",397.1637468644
"369.0107","7.29","Positive","M+","1","PIDGGJYETVQYET","CN1c2cc(ccc2/C(=C/3\C(=N\O)\c4ccccc4N3)/C1=O)Br","C17H12BrN3O2","2600134900_190816_MAS011_A6.mzXML","Unknown","PIDGGJYETVQYET-UHFFFAOYSA-N","MeBIO","Unknown","N/A","MeBIO","2","313772.185546875",-0.000273458950669002,1004,"","","","RMassBank",2021-06-27 19:08:11,1559,"Inhouse","Drug",20,"consensus","Organoheterocyclic compounds","Indoles and derivatives","N-alkylindoles",369.011265245
"331.0005","6.14","Positive","M+Na","1","CDQUJZKBRAFWNG","c1cc(c(c2c1non2)[N+](=O)[O-])Nc3cc(cc(c3)Cl)F","C12H6ClFN4O3","2600134900_190816_MAS011_A7.mzXML","Unknown","CDQUJZKBRAFWNG-UHFFFAOYSA-N","TC-S 7009","Unknown","N/A","TC-S 7009","2","177277.132324219",-0.00101996612892761,666,"","","","RMassBank",2021-06-27 19:09:42,1561,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Benzoxadiazoles","",308.0112219897
"515.2442","N/A","Positive","[M+H]+","1","RMMXLENWKUUMAY","CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C","C33H30N4O2",NA,NA,"RMMXLENWKUUMAY-UHFFFAOYSA-N",NA,NA,NA,"MLS001076687-01!%%CCMSLIB00000085355","2","1350768",NA,NA,NA,NA,NA,NA,NA,46439,"GNPS","Drug",186,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",514.236852228
"272.2009","N/A","Positive","[M+H]+","1","MKXZASYAUGDDCJ","[H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1","C18H25NO",NA,NA,"MKXZASYAUGDDCJ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771502","2","45956.71396",NA,NA,NA,NA,NA,NA,NA,40889,"GNPS","Drug",55,"consensus","Alkaloids and derivatives","Morphinans","",271.1935904298
"636.0703","6.25","Positive","M+K","1","MNNXRVSQOABRRP","CS(=O)(=O)CCNCc1nc(cs1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F","C28H25ClFN5O3S2","2600134900_190816_MAS011_B1.mzXML","Unknown","MNNXRVSQOABRRP-UHFFFAOYSA-N","GW-583340","experimental","N/A","GW-583340","2","474318.408691406",0.00106166070028841,678,"","","","RMassBank",2021-06-27 19:36:52,1568,"Inhouse","Drug",99,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",597.1071129848
"576.1716","3.67","Positive","M+K","1","DDFLFKTXUWPNMV","c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@H]4[C@@H]([C@@H]([C@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O","C24H27N9O6","2600134900_190816_MAS011_B11.mzXML","Unknown","DDFLFKTXUWPNMV-LFALDJFMSA-N","EB 47","Unknown","N/A","EB 47","2","211836.977783203",6.59364872826172e-05,329,"","","","RMassBank",2021-06-27 19:38:48,1571,"Inhouse","Drug",36,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",537.2084056461
"423.1695","N/A","Positive","[M+H]+","1","PSIFNNKUMBGKDQ","CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NNN=N1","C22H23ClN6O",NA,NA,"PSIFNNKUMBGKDQ-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM860702%%CCMSLIB00000841926","2","255322198.429687",NA,NA,NA,NA,NA,NA,NA,42942,"GNPS","Drug",89,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",422.1621631016
"327.0596","6.51","Positive","M+Na","1","YHNDCCKFNWDQGW","CCCSc1nc2c(c(=O)n1c3ccccc3)SCC2","C15H16N2OS2","2600134900_190816_MAS011_B4.mzXML","Unknown","YHNDCCKFNWDQGW-UHFFFAOYSA-N","BC 11-38","Unknown","N/A","BC 11-38","2","2644796.62792969",0.000935580899148857,687,"","","","RMassBank",2021-06-27 19:42:02,1576,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Thienopyrimidines","",304.0703805261
"389.1819","6.27","Positive","M+NH4","1","CNXVIBRFWKALQW","CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc3c2non3)C(=O)OC","C19H21N3O5","2600134900_190816_MAS011_B5.mzXML","Unknown","CNXVIBRFWKALQW-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","4053425.47631836",-0.00123363711167443,721,"","","","RMassBank",2021-06-27 19:45:39,1580,"Inhouse","Drug",37,"consensus","","","",371.1480968002
"426.1581","4.7","Positive","M+NH4","1","CXGTZJYQWSUFET","CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O","C20H24O7S","2600134900_190816_MAS011_B6.mzXML","DB06536","CXGTZJYQWSUFET-IBGZPJMESA-N","tesaglitazar","investigational","N/A","tesaglitazar","2","108386256.261963",-0.000373122766785671,444,"","","","RMassBank",2021-06-27 19:47:49,1584,"Inhouse","Drug",68,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",408.1242498151
"323.0694","6.2","Positive","M+H","1","AQVFETGXIRKVAQ","c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl","C17H11ClN4O","2600134900_190816_MAS011_B7.mzXML","DB08707","AQVFETGXIRKVAQ-UHFFFAOYSA-N","PIM-1-Inhibitor-2","experimental","N/A","PIM-1-Inhibitor-2","2","100397058.342773",0.00123221437320436,658,"","","","RMassBank",2021-06-27 19:48:32,1585,"Inhouse","Drug",50,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",322.062114706
"518.8949","5.67","Positive","M+H","1","CZCHIEJNWPNBDE","CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)O)I","C17H12I2O3","2600134900_190816_MAS011_B9.mzXML","DB13277","CZCHIEJNWPNBDE-UHFFFAOYSA-N","Benziodarone","approved; withdrawn","N/A","Benziodarone","2","12602239.6071777",957459.174760356,544,"","","","RMassBank",2021-06-27 19:48:54,1586,"Inhouse","Drug",17,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",264.0786202515
"458.1407","7.52","Positive","M+","1","ASIJNKHQTPQFCQ","c1cc(cnc1)COC(=O)NCc2ccc(cc2)C(=O)Nc3cc(ccc3N)c4cccs4","C25H22N4O3S","2600134900_190816_MAS011_C10.mzXML","Unknown","ASIJNKHQTPQFCQ-UHFFFAOYSA-N","Pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate","Unknown","N/A","Pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate","2","4453890.90087891",0.00152964082185827,892,"","","","RMassBank",2021-06-27 19:51:08,1590,"Inhouse","Drug",52,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",458.1412372833
"370.2238","N/A","Positive","[M+H]+","1","RRGUKTPIGVIEKM","O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1","C20H27N5O2",NA,NA,"RRGUKTPIGVIEKM-UHFFFAOYSA-N",NA,NA,NA,"MLS002153891-01!%%CCMSLIB00000085047","2","308664",NA,NA,NA,NA,NA,NA,NA,46338,"GNPS","Drug",168,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",369.2164511369
"635.2855","5.42","Positive","M+K","1","QNUMBYKVNLTOLB","CCC(=O)N(C)c1cccc(c1)NC(=O)NCc2cccc(c2)Nc3ncc4c(n3)c(cn4C)CCCNC(=O)C5CCC5","C33H40N8O3","2600134900_190816_MAS011_C2.mzXML","Unknown","QNUMBYKVNLTOLB-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","14147836.4880371",7.58567825120246e-05,536,"","","","RMassBank",2021-06-27 19:54:47,1597,"Inhouse","Drug",19,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",596.3223131919
"505.0918","N/A","Positive","[M+H]+","1","BTXNYTINYBABQR","CC1=C2C3=C(C)C=C(O)C4=C3C5=C6C2=C(C(O)=C1)C(=O)C7=C6C(=C(O)C=C7O)C8=C5C(C4=O)=C(O)C=C8O","C30H16O8",NA,NA,"BTXNYTINYBABQR-UHFFFAOYSA-N",NA,NA,NA,"hypericin","2","686.266927",NA,NA,NA,NA,NA,NA,NA,8200,"MASSBANK_MONA","Drug",191,"consensus","Benzenoids","Pyrenes","Benzopyrenes",504.0844934904
"478.164","7.51","Positive","M+K","1","NXTBLPPTZRPJCA","CCn1c2ccccc2n(c1=O)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5","C26H25N5O2","2600134900_190816_MAS011_C4.mzXML","Unknown","NXTBLPPTZRPJCA-IBGZPJMESA-N","TC-F 2","Unknown","N/A","TC-F 2","2","616235.703125",0.000140936529014156,875,"","","","RMassBank",2021-06-27 19:55:28,1600,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Benzimidazoles","",439.2008010727
"302.0594","N/A","Positive","[M+H]+","1","KYRVNWMVYQXFEU","COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3","C14H11N3O3S",NA,NA,"KYRVNWMVYQXFEU-UHFFFAOYSA-N",NA,NA,NA,"MLS000860046-01!Nocodazole%%CCMSLIB00000085358","2","653040",NA,NA,NA,NA,NA,NA,NA,46442,"GNPS","Drug",162,"consensus","Organoheterocyclic compounds","Benzimidazoles","",301.052087925
"384.1666","N/A","Positive","[M+H]+","1","IENZQIKPVFGBNW","COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4","C19H21N5O4",NA,NA,"IENZQIKPVFGBNW-UHFFFAOYSA-N",NA,NA,NA,"Prazosin%%CCMSLIB00000079185","2","1167192",NA,NA,NA,NA,NA,NA,NA,46148,"GNPS","Drug",117,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",383.1593301885
"233.1536","6.53","Positive","M+H","1","HRYLQFBHBWLLLL","[H][C@@]12CC/C(=C\CC/C(=C\[C@]1(OC(=O)C2=C)[H])/C)C","C15H20O2","2600134900_190816_MAS011_C7.mzXML","Unknown","HRYLQFBHBWLLLL-IKTIWSOHSA-N","Costunolide","Unknown","N/A","Costunolide","2","41168053.1118164",0.0019124332999591,701,"","","","RMassBank",2021-06-27 19:57:37,1607,"Inhouse","Drug",86,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",232.1463058862
"422.0451","N/A","Positive","[M+H]+","1","HDWIHXWEUNVBIY","NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F","C15H14F3N3O4S2",NA,NA,"HDWIHXWEUNVBIY-UHFFFAOYSA-N",NA,NA,NA,"MLS001076062-01!Bendrofluazide%%CCMSLIB00000084967","2","186924",NA,NA,NA,NA,NA,NA,NA,46313,"GNPS","Drug",185,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",421.0377579334
"236.0706","5.38","Positive","M+H","1","OMHZFEWYVFWVLI","c1ccc2c(c1)C(=O)C(=Cc3cccnc3)C2=O","C15H9NO2","2600134900_190816_MAS011_D1.mzXML","Unknown","OMHZFEWYVFWVLI-UHFFFAOYSA-N","PRT4165","experimental","N/A","PRT4165","2","105793.176269531",0.00187143480685563,580,"","","","RMassBank",2021-06-27 20:08:50,1611,"Inhouse","Drug",7,"consensus","Benzenoids","Indanes","Indanones",235.0633045383
"419.1133","6.39","Positive","M+Na","1","XQJWTJLJEYIUDZ","c1cc(cc(c1)Cl)c2ccc(o2)C(=O)Nc3ccc(cc3)CN4CCOCC4","C22H21ClN2O3","2600134900_190816_MAS011_D10.mzXML","Unknown","XQJWTJLJEYIUDZ-UHFFFAOYSA-N","CID 2011756","Unknown","N/A","CID 2011756","2","4916945.00390625",-0.000832016681864023,683,"","","","RMassBank",2021-06-27 20:09:21,1613,"Inhouse","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",396.1240462608
"278.0958","4.12","Positive","M+H","1","UPTYCYWTFGTCCG","c1cc2cnccc2c(c1)S(=O)(=O)N3CCNCC3","C13H15N3O2S","2600134900_190816_MAS011_D11.mzXML","Unknown","UPTYCYWTFGTCCG-UHFFFAOYSA-N","C-1","experimental","N/A","C-1","2","107982188.814697",0.00266379708476464,368,"","","","RMassBank",2021-06-27 20:09:53,1614,"Inhouse","Drug",29,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","",277.0884734313
"557.3044","N/A","Positive","[M+H]+","1","ZQTNQVWKHCQYLQ","CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCCN(CCCC)CCCC","C31H44N2O5S",NA,NA,"ZQTNQVWKHCQYLQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU218105%%CCMSLIB00005776173","2","2395744",NA,NA,NA,NA,NA,NA,NA,42298,"GNPS","Drug",53,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",556.2970692233
"360.1109","5.06","Positive","M+K","1","QIHBWVVVRYYYRO","C[C@@H](c1ccccc1)NC(=O)CCc2[nH]c(=O)c3ccccc3n2","C19H19N3O2","2600134900_190816_MAS011_D2.mzXML","Unknown","QIHBWVVVRYYYRO-ZDUSSCGKSA-N","ME 0328","Unknown","N/A","ME 0328","2","1410405.61523438",0.000217685245207357,491,"","","","RMassBank",2021-06-27 20:12:24,1621,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",321.1477028697
"221.0145","3.66","Positive","M+K","1","HRYKZAKEAVZGJD","Cc1[nH]c2c(c(=O)n1)CSCC2","C8H10N2OS","2600134900_190816_MAS011_D3.mzXML","DB07677","HRYKZAKEAVZGJD-UHFFFAOYSA-N","DR-2313","experimental","N/A","DR-2313","2","59179.6025390625",0.00179441014339609,316,"","","","RMassBank",2021-06-27 20:12:58,1624,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Pyranopyridines","",182.0513596435
"314.1727","5.35","Positive","M+Na","1","SKYSRIRYMSLOIN","CN(C)CCOC(=O)C(c1ccccc1)C2(CCCC2)O","C17H25NO3","2600134900_190816_MAS011_D4.mzXML","DB00979","SKYSRIRYMSLOIN-UHFFFAOYSA-N","cyclopentolate","approved","N/A","cyclopentolate","2","268483.935546875",-0.000999161574008069,553,"","","","RMassBank",2021-06-27 20:13:35,1627,"Inhouse","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","",291.183419674
"541.3021","6.46","Positive","M+NH4","1","HIYAVKIYRIFSCZ","C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)c3ccc[nH]3)C)C)O[C@@H]1Cc4nc5c(o4)ccc(c5C(=O)O)NC","C29H37N3O6","2600134900_190816_MAS011_D5.mzXML","Unknown","HIYAVKIYRIFSCZ-CYEMHPAKSA-N","A23187_ free acid","Unknown","N/A","A23187_ free acid","2","40818055.3291016",-0.000893788105769691,754,"","","","RMassBank",2021-06-27 20:19:18,1631,"Inhouse","Drug",65,"consensus","Organoheterocyclic compounds","Benzoxazoles","",523.2682119359
"410.0378","6.85","Positive","M+K","1","RFZPGNRLOKVZJY","C[C@@H](c1ccccc1)NC(=O)c2c(ccs2)OCc3ccc(cc3)Cl","C20H18ClNO2S","2600134900_190816_MAS011_D6.mzXML","Unknown","RFZPGNRLOKVZJY-AWEZNQCLSA-N","AS-1949490","experimental","N/A","AS-1949490","2","50481.9965820312",0.000899650556923862,801,"","","","RMassBank",2021-06-27 20:21:23,1634,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Thiophenes","Thiophene carboxylic acids and derivatives",371.0746532272
"432.1572","5.9","Positive","M+K","1","YJZSUCFGHXQWDM","c1cc(ccc1C(=O)OC23CC4CC(C2)CC(C4)C3)NCc5cc(ccc5O)O","C24H27NO4","2600134900_190816_MAS011_D7.mzXML","Unknown","YJZSUCFGHXQWDM-UHFFFAOYSA-N","Adaphostin","Unknown","N/A","Adaphostin","2","44045107.9091797",0.000193889600956798,610,"","","","RMassBank",2021-06-27 20:23:09,1637,"Inhouse","Drug",67,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",393.1939843603
"376.0989","5.26","Positive","M+Na","1","HSAOETBFVAWNRP","CCCCOCCOc1c(sc(n1)c2ccc(c(c2)F)C(=O)O)C","C17H20FNO4S","2600134900_190816_MAS011_E10.mzXML","Unknown","HSAOETBFVAWNRP-UHFFFAOYSA-N","AC 261066","Unknown","N/A","AC 261066","2","953895.789550781",3.852924715623e-05,513,"","","","RMassBank",2021-06-27 20:24:17,1639,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",353.1096830256
"302.2478","N/A","Positive","[M+H]+","1","HWHLPVGTWGOCJO","C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O","C20H31NO",NA,NA,"HWHLPVGTWGOCJO-UHFFFAOYSA-N",NA,NA,NA,"1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol%%CCMSLIB00000077016","2","861616",NA,NA,NA,NA,NA,NA,NA,28422,"GNPS","Drug",120,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",301.2405406224
"315.2319","N/A","Positive","[M+H]+","1","RJKFOVLPORLFTN","CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","C21H30O2",NA,NA,"RJKFOVLPORLFTN-LEKSSAKUSA-N",NA,NA,NA,"MLS000028517-01!%%CCMSLIB00000085881","2","348620",NA,NA,NA,NA,NA,NA,NA,46602,"GNPS","Impurity",152,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",314.2245562072
"368.1526","4.81","Positive","M+NH4","1","JKKFKPJIXZFSSB","[H][C@]12CC[C@@]3(C(=O)CC[C@]3([C@@]1(CCc4c2ccc(c4)OS(=O)(=O)O)[H])[H])C","C18H22O5S","2600134900_190816_MAS011_E2.mzXML","DB04574","JKKFKPJIXZFSSB-CBZIJGRNSA-N","Estrone sulfate","approved","N/A","Estrone sulfate","2","364771.865966797",-0.000419959709638902,467,"","","","RMassBank",2021-06-27 20:29:12,1646,"Inhouse","Drug",24,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Sulfated steroids",350.1187705067
"277.0374","N/A","Positive","[M+H]+","1","DNTSIBUQMRRYIU","[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2","C13H9ClN2O3",NA,NA,"DNTSIBUQMRRYIU-UHFFFAOYSA-N",NA,NA,NA,"MLS001056751-01!22978-25-2%%CCMSLIB00000085777","2","62376",NA,NA,NA,NA,NA,NA,NA,46573,"GNPS","Drug",141,"consensus","Benzenoids","Benzene and substituted derivatives","Nitrobenzenes",276.0301458756
"257.042","4.54","Positive","M+Na","1","IETDBZQIWIJQJG","CCOC(=O)c1cc2ccc(cc2oc1=O)O","C12H10O5","2600134900_190816_MAS011_E4.mzXML","DB02728","IETDBZQIWIJQJG-UHFFFAOYSA-N","YZ9","experimental","N/A","YZ9","2","5343434.046875",-0.00121151106338743,431,"","","","RMassBank",2021-06-27 20:30:27,1650,"Inhouse","Drug",2,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Hydroxycoumarins",234.0527994315
"294.0559","5.75","Positive","M+Na","1","KFAKESMKRPNZTM","COc1ccc(c2c1c(=S)c3ccccc3[nH]2)OC","C15H13NO2S","2600134900_190816_MAS011_E5.mzXML","Unknown","KFAKESMKRPNZTM-UHFFFAOYSA-N","NSC-625987","experimental","N/A","NSC-625987","2","392695.112060547",-2.07207053008793e-06,667,"","","","RMassBank",2021-06-27 20:31:16,1652,"Inhouse","Drug",8,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Benzoquinolines",271.0666753567
"657.1789","5.35","Positive","M+K","1","JUOWWGNRWRLBSV","CC1(CN(CC1(C)CO)c2cc(c(cn2)Cl)C(=O)Nc3ccc4c(c3)-c5c(c(nn5c6ccc(cc6)F)C(=O)N)CC4)CO","C32H32ClFN6O4","2600134900_190816_MAS011_E6.mzXML","Unknown","JUOWWGNRWRLBSV-MEKGRNQZSA-N","PF 184","Unknown","N/A","PF 184","2","297681.908203125",7.19600913714376e-05,541,"","","","RMassBank",2021-06-27 20:39:14,1655,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",618.2157354568
"219.1465","5.85","Positive","M+","1","UQRORFVVSGFNRO","CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O","C10H21NO4","2600134900_190816_MAS011_E7.mzXML","DB00419","UQRORFVVSGFNRO-UTINFBMNSA-N","miglustat","approved","N/A","miglustat","2","168608.986083984",0.00184529853563097,595,"","","","RMassBank",2021-06-27 20:40:26,1658,"Inhouse","Drug",14,"consensus","Organoheterocyclic compounds","Piperidines","",219.1470341677
"296.1394","4.56","Positive","M+H","1","UYJZZVDLGDDTCL","CN(C)CC(=O)Nc1ccc2c(c1)c3ccccc3c(=O)[nH]2","C17H17N3O2","2600134900_190816_MAS011_E8.mzXML","DB08348","UYJZZVDLGDDTCL-UHFFFAOYSA-N","PJ-34","experimental","N/A","PJ-34","2","55655227.9516602",0.00145401383767739,438,"","","","RMassBank",2021-06-27 20:40:52,1659,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Benzoquinolines",295.1320528055
"354.0768","6.58","Positive","M+Na","1","CEHQLKSLMFIHBF","c1ccc(cc1)c2c3ccccc3c(nn2)Nc4cccc(c4)Cl","C20H14ClN3","2600134900_190816_MAS011_E9.mzXML","Unknown","CEHQLKSLMFIHBF-UHFFFAOYSA-N","MY-5445","experimental","N/A","MY-5445","2","2539477.85205078",-0.000979756936850982,738,"","","","RMassBank",2021-06-27 20:41:27,1662,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Diazines","Pyridazines and derivatives",331.087601175
"374.1378","4.45","Positive","M+K","1","YKJJROIKVYSPDH","Cc1c([nH]cn1)C2CCN(CC2)c3nc4cccc5c4n3CCC5=O","C19H21N5O","2600134900_190816_MAS011_F1.mzXML","Unknown","YKJJROIKVYSPDH-UHFFFAOYSA-N","BYK 49187","Unknown","N/A","BYK 49187","2","34782.5505371094",0.000186804839160637,443,"","","","RMassBank",2021-06-27 20:42:14,1665,"Inhouse","Drug",1,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",335.1745863222
"396.977","5.04","Positive","M+K","1","VQHUQHAPWMNBLP","COP(=O)(C(c1ccc(cc1)Cl)OP(=O)(OC)OC)OC","C11H17ClO7P2","2600134900_190816_MAS011_F10.mzXML","Unknown","VQHUQHAPWMNBLP-UHFFFAOYSA-N","mifobate","experimental","N/A","mifobate","2","193163.424804688",0.000739817933334474,519,"","","","RMassBank",2021-06-27 20:45:29,1668,"Inhouse","Drug",14,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",358.0137796304
"350.1223","N/A","Positive","[M+H]+","1","BCEHBSKCWLPMDN","C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F","C16H14F3N5O",NA,NA,"BCEHBSKCWLPMDN-MGPLVRAMSA-N",NA,NA,NA,"VORICONAZOLE%%CCMSLIB00000078953","2","1402320",NA,NA,NA,NA,NA,NA,NA,45999,"GNPS","Impurity",103,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",349.1150206975
"208.1179","N/A","Positive","[M+H]+","1","IBAQFPQHRJAVAV","C(CO)N1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O","C8H17NO5",NA,NA,"IBAQFPQHRJAVAV-ULAWRXDQSA-N",NA,NA,NA,"Miglitol","2","584.290228",NA,NA,NA,NA,NA,NA,NA,6434,"MASSBANK_MONA","Drug",70,"consensus","Organoheterocyclic compounds","Piperidines","",207.1106486614
"283.0504","4.43","Positive","M+K","1","UQPMANVRZYYQMD","c1cc(ccc1Nc2c3c(ncnc3[nH]n2)N)F","C11H9FN6","2600134900_190816_MAS011_F3.mzXML","Unknown","UQPMANVRZYYQMD-UHFFFAOYSA-N","CGP-57380","experimental","N/A","CGP-57380","2","97069.9418945312",0.000310866053317447,411,"","","","RMassBank",2021-06-27 20:49:03,1675,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Pyrazolopyrimidines","Pyrazolo[3,4-d]pyrimidines",244.0872485201
"474.2041","6.77","Positive","M+K","1","ACNHBCIZLNNLRS","[H][C@@]12CC[C@]3(C4=CC(=O)[C@@](O[C@]4(CC[C@@]3([C@]1(c5c(c6ccccc6[nH]5)C2)C)C)[H])([H])C(C)(C)O)O","C27H33NO4","2600134900_190816_MAS011_F4.mzXML","Unknown","ACNHBCIZLNNLRS-UBGQALKQSA-N","Paxilline","Unknown","N/A","Paxilline","2","680217.124511719",0.000175432347596342,704,"","","","RMassBank",2021-06-27 20:53:42,1678,"Inhouse","Drug",5,"consensus","Organoheterocyclic compounds","Naphthopyrans","",435.2409345529
"453.2748","N/A","Positive","[M+H]+","1","FAEKWTJYAYMJKF","CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O","C27H36N2O4",NA,NA,"FAEKWTJYAYMJKF-QHCPKHFHSA-N",NA,NA,NA,"MLS001076684-01!%%CCMSLIB00000085518","2","3839452",NA,NA,NA,NA,NA,NA,NA,46491,"GNPS","Impurity",140,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",452.2674836544
"324.0493","4.41","Positive","M+K","1","FNSCFQXZZNCDAI","c1ccnc(c1)CNC(=O)Nc2nnc(o2)c3ccco3","C13H11N5O3","2600134900_190816_MAS011_F7.mzXML","Unknown","FNSCFQXZZNCDAI-UHFFFAOYSA-N","NK 252","Unknown","N/A","NK 252","2","469491.179199219",0.000205804288567428,417,"","","","RMassBank",2021-06-27 20:56:39,1685,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","",285.0861652454
"236.074","4.65","Positive","M+H","1","GCSZJMUFYOAHFY","CCN\1c2cc(ccc2S/C1=C/C(=O)C)O","C12H13NO2S","2600134900_190816_MAS011_G1.mzXML","Unknown","GCSZJMUFYOAHFY-UHFFFAOYSA-N","INDY","Unknown","N/A","INDY","2","423898859.084717",0.00318286133851456,430,"","","","RMassBank",2021-06-27 20:57:24,1686,"Inhouse","Drug",17,"consensus","Organoheterocyclic compounds","Benzothiazoles","",235.0666753567
"567.2229","5.61","Positive","M+K","1","VDOCQQKGPJENHJ","COC(=O)Nc1ccc(cc1)c2nc3c(cnn3C4CCN(CC4)Cc5cccnc5)c(n2)N6CCOCC6","C28H32N8O3","2600134900_190816_MAS011_G10.mzXML","Unknown","VDOCQQKGPJENHJ-UHFFFAOYSA-N","WYE 687 dihydrochloride","Unknown","N/A","WYE 687 dihydrochloride","2","1298601.6953125",8.63694472778081e-05,556,"","","","RMassBank",2021-06-27 20:59:27,1690,"Inhouse","Drug",5,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylcarbamic acid esters",528.2597129351
"182.0482","N/A","Positive","[M+H]+","1","AFCGFAGUEYAMAO","C/C(=N/CCCS(=O)(=O)O)/O","C5H11NO4S",NA,NA,"AFCGFAGUEYAMAO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU214502%%CCMSLIB00005777076","2","22736",NA,NA,NA,NA,NA,NA,NA,42600,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic sulfonic acids and derivatives","Organosulfonic acids and derivatives",181.0408545367
"465.0394","6","Positive","M+K","1","VQBIWXLHBDJVEH","Cn1ccc2c1ncnc2Nc3ccc(cc3)NC(=O)Nc4ccc(c(c4)Cl)Cl","C20H16Cl2N6O","2600134900_190816_MAS011_G2.mzXML","Unknown","VQBIWXLHBDJVEH-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","45812.9968261719",1.11618787237841e-05,610,"","","","RMassBank",2021-06-27 21:01:24,1695,"Inhouse","Drug",1,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",426.0762405869
"292.1114","N/A","Positive","[M+H]+","1","BDVFVCGFMNCYPV","CC1CNCCN1S(=O)(=O)c2cccc3cnccc23","C14H17N3O2S",NA,NA,"BDVFVCGFMNCYPV-UHFFFAOYSA-N",NA,NA,NA,"MLS001332489-01!H-7%%CCMSLIB00000084897","2","49824",NA,NA,NA,NA,NA,NA,NA,46295,"GNPS","Drug",154,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","",291.1041234955
"286.0372","4.78","Positive","M+Na","1","QVEIRCZEBQRCTR","c1cc(c(c(c1)Cl)Cl)OCCCNCCO","C11H15Cl2NO2","2600134900_190816_MAS011_G4.mzXML","Unknown","QVEIRCZEBQRCTR-UHFFFAOYSA-N","2-[3-(2_3-Dichlorophenoxy)propylamino]ethanol","Unknown","N/A","2-[3-(2_3-Dichlorophenoxy)propylamino]ethanol","2","768199.511230469",-0.00129636713522262,466,"","","","RMassBank",2021-06-27 21:03:16,1700,"Inhouse","Drug",1,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",263.0479601509
"347.1591","5.18","Positive","M+Na","1","XDEFNAWAKYQBQY","CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N","C17H20N6O","2600134900_190816_MAS011_G5.mzXML","Unknown","XDEFNAWAKYQBQY-UHFFFAOYSA-N","TC Mps1 12","Unknown","N/A","TC Mps1 12","2","97951.1301269531",-0.000965578312731606,506,"","","","RMassBank",2021-06-27 21:03:43,1702,"Inhouse","Drug",1,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",324.1698352953
"382.1638","5.79","Positive","M+Na","1","SMJAMOAYGIVKRI","CC(C)(C)c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)n4ccnc4","C21H21N5O","2600134900_190816_MAS011_G6.mzXML","Unknown","SMJAMOAYGIVKRI-UHFFFAOYSA-N","TC ASK 10","Unknown","N/A","TC ASK 10","2","8470638.53491211",-0.000863789829286771,566,"","","","RMassBank",2021-06-27 21:04:10,1704,"Inhouse","Drug",4,"consensus","Organoheterocyclic compounds","Imidazopyridines","",359.1745863222
"339.0329","6.66","Positive","M+Na","1","DYHAMRNAHTWYKY","Cc1cc2c(cc1Cl)nc(s2)NC(=O)Cc3ccccc3","C16H13ClN2OS","2600134900_190816_MAS011_G8.mzXML","Unknown","DYHAMRNAHTWYKY-UHFFFAOYSA-N","LH846","experimental","N/A","LH846","2","1006436.05981445",-9.94275900156359e-05,679,"","","","RMassBank",2021-06-27 21:04:46,1706,"Inhouse","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylacetamides",316.0436874498
"344.0563","6.42","Positive","M+Na","1","VEWFTYOFWIXCIO","CC1=CC(=NOS(=O)(=O)c2ccc(cc2)OC)C=C(C1=O)C","C15H15NO5S","2600134900_190816_MAS011_G9.mzXML","Unknown","VEWFTYOFWIXCIO-UHFFFAOYSA-N","L002","Unknown","N/A","L002","2","3363601.43481445",-2.066316592623e-05,666,"","","","RMassBank",2021-06-27 21:05:55,1708,"Inhouse","Drug",23,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonic acids and derivatives",321.0670692872
"710.1423","5.64","Positive","M+K","1","CMYNVLPHUUEESY","Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CSc6cc7ccccc7c(c6)OCCCn3c1C(=O)O)C)C)Cl","C35H34ClN5O3S2","2600134900_190816_MAS011_H1.mzXML","Unknown","CMYNVLPHUUEESY-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","674604.852783203",0.000921492257011299,568,"","","","RMassBank",2021-06-27 21:20:57,1711,"Inhouse","Drug",20,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",671.1791350737
"479.2642","5.49","Positive","M+Na","1","WDWIMDKOXZZYHH","Cc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CC[C@@H](C5)N6CCCCC6)n(n3)C","C26H32N8","2600134900_190816_MAS011_H10.mzXML","Unknown","WDWIMDKOXZZYHH-FQEVSTJZSA-N","PF-4981517","experimental","N/A","PF-4981517","2","6406430.3046875",-0.000719246883248494,618,"","","","RMassBank",2021-06-27 21:21:36,1713,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",456.2749690688
"499.2217","6.43","Positive","M+Na","1","MDYKTGNHXNTATG","CC(C)CNc1c2ncc(n2cc(n1)c3cccc4c3cccn4)c5ccc(cc5)C(=O)NC6CC6","C29H28N6O","2600134900_190816_MAS011_H11.mzXML","Unknown","MDYKTGNHXNTATG-UHFFFAOYSA-N","Mps BAY 2a","Unknown","N/A","Mps BAY 2a","2","659803.329833984",-0.000673066193886091,896,"","","","RMassBank",2021-06-27 21:22:30,1715,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",476.2324355521
"501.1454","5.98","Positive","M+K","1","DRIMIUYGTDAQOX","C[C@@H](CN1CCC(CC1)n2c3ccc(cc3[nH]c2=O)Cl)NC(=O)c4ccc5ccccc5c4","C26H27ClN4O2","2600134900_190816_MAS011_H2.mzXML","Unknown","DRIMIUYGTDAQOX-KRWDZBQOSA-N","VU0155069","experimental","N/A","VU0155069","2","1956878.90698242",8.45877289108303e-05,603,"","","","RMassBank",2021-06-27 21:24:27,1718,"Inhouse","Drug",9,"consensus","Benzenoids","Naphthalenes","Naphthalenecarboxylic acids and derivatives",462.1822298417
"620.1576","7.05","Positive","M+K","1","NAXSRXHZFIBFMI","c1ccc(cc1)C(CN(CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4","C33H31ClF3NO3","2600134900_190816_MAS011_H3.mzXML","DB03791","NAXSRXHZFIBFMI-UHFFFAOYSA-N","GW-3965","experimental","N/A","GW-3965","2","483327.274414062",0.000186227991297156,903,"","","","RMassBank",2021-06-27 21:31:15,1721,"Inhouse","Drug",33,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",581.1944321766
"405.1254","7.55","Positive","M+","1","KOCVKGYKBLJEPK","CCOc1ccccc1N/N=C/2\C(=NN(C2=O)c3nc(cs3)c4ccccc4)C","C21H19N5O2S","2600134900_190816_MAS011_H4.mzXML","Unknown","KOCVKGYKBLJEPK-LYBHJNIJSA-N","BAM7","Unknown","N/A","BAM7","2","223260502.75",0.00172290048574315,1248,"","","","RMassBank",2021-06-27 21:35:34,1725,"Inhouse","Drug",26,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylhydrazines",405.1259215701
"334.1999","6.61","Positive","M+","1","HSYCMGWPPRTNKH","Cc1cccc(n1)N2CCC(CC2)CCNC(=O)OCC(=O)NC","C17H26N4O3","2600134900_190816_MAS011_H6.mzXML","Unknown","HSYCMGWPPRTNKH-UHFFFAOYSA-N","SA 47","Unknown","N/A","SA 47","2","159647.055175781",0.00116813518269922,942,"","","","RMassBank",2021-06-27 21:38:14,1730,"Inhouse","Drug",12,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",334.2004667217
"267.1007","5.9","Positive","M+K","1","VXNHTGWDWVCFSI","c1cnccc1c2cc([nH]n2)C3CCNCC3","C13H16N4","2600134900_190816_MAS011_H9.mzXML","Unknown","VXNHTGWDWVCFSI-UHFFFAOYSA-N","ETP 45835 dihydrochloride","Unknown","N/A","ETP 45835 dihydrochloride","2","97113.5227050781",0.000290866699746648,730,"","","","RMassBank",2021-06-27 21:38:53,1732,"Inhouse","Drug",10,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",228.1374725344
"452.0023","6.04","Positive","M+H","1","QTHCAAFKVUWAFI","Cc1ccc(cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(cn12)Br)N(=O)=O","C16H14BrN5O4S","2600134924_190814_MAS011_A1.mzXML","Unknown","QTHCAAFKVUWAFI-DJKKODMXSA-N","PIK-75","experimental","N/A","PIK-75","2","1134613410.9707",0.000500640874417195,640,"","","","RMassBank",2021-06-27 21:41:07,1733,"Inhouse","Drug",118,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",450.9949632538
"310.1414","3.84","Positive","M+Na","1","IOVGROKTTNBUGK","C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O","C17H21NO3","2600134924_190814_MAS011_A10.mzXML","DB00867","IOVGROKTTNBUGK-SJCJKPOMSA-N","Ritodrine","approved; investigational","N/A","Ritodrine","2","2429052.28271484",-0.00101085936830843,347,"","","","RMassBank",2021-06-27 21:41:40,1735,"Inhouse","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",287.1521195456
"403.188","5.88","Positive","M+Na","1","ZZUKALQMHNSWTK","CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C","C24H28O4","2600134924_190814_MAS011_A12.mzXML","Unknown","ZZUKALQMHNSWTK-UHFFFAOYSA-N","BMS-649","experimental","N/A","BMS-649","2","1669114.11816406",-0.00077162335226602,714,"","","","RMassBank",2021-06-27 21:42:35,1737,"Inhouse","Drug",17,"consensus","Benzenoids","Tetralins","",380.1987353872
"568.3204","N/A","Positive","[M+H]+","1","QAGYKUNXZHXKMR","Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C","C32H45N3O4S",NA,NA,"QAGYKUNXZHXKMR-HKWSIXNMSA-N",NA,NA,NA,"MLS001195634-01!nelfinavir%%CCMSLIB00000085934","2","1473796",NA,NA,NA,NA,NA,NA,NA,46614,"GNPS","Drug",187,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",567.3130536385
"504.1341","5.79","Positive","M+","1","CLGWUCNXOBLWFM","COc1cc(ccc1Nc2ncc(c(n2)Nc3ccccc3NS(=O)(=O)C)Cl)N4CCOCC4","C22H25ClN6O4S","2600134924_190814_MAS011_A4.mzXML","Unknown","CLGWUCNXOBLWFM-UHFFFAOYSA-N","CZC 54252 hydrochloride","Unknown","N/A","CZC 54252 hydrochloride","2","120301004.398438",0.00130518995659439,639,"","","","RMassBank",2021-06-27 21:56:25,1744,"Inhouse","Drug",41,"consensus","Organoheterocyclic compounds","Oxazinanes","Morpholines",504.1346277221
"478.1642","5.51","Positive","M+NH4","1","IMOZEMNVLZVGJZ","CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C","C22H24N2O7S","2600134924_190814_MAS011_A5.mzXML","DB05676","IMOZEMNVLZVGJZ-QGZVFWFLSA-N","apremilast","approved; investigational","N/A","apremilast","2","164764874.581055",-0.00035429091214886,550,"","","","RMassBank",2021-06-27 22:00:53,1748,"Inhouse","Drug",57,"consensus","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",460.1303978255
"378.1092","5.75","Positive","M+Na","1","IYNDTACKOAXKBJ","c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCCO","C18H18ClN5O","2600134924_190814_MAS011_A6.mzXML","Unknown","IYNDTACKOAXKBJ-UHFFFAOYSA-N","CGP 60474","Unknown","N/A","CGP 60474","2","1659063.05517578",-0.000951601353121566,587,"","","","RMassBank",2021-06-27 22:01:29,1750,"Inhouse","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",355.1199639359
"275.0791","5.39","Positive","M+Na","1","BTYSIDSTHDDAJW","Cn1cccc1/C=C\2/c3ccccc3C(=O)NC2=O","C15H12N2O2","2600134924_190814_MAS011_A7.mzXML","Unknown","BTYSIDSTHDDAJW-UHFFFAOYSA-N","BYK 204165","Unknown","N/A","BYK 204165","2","325608.224609375",-0.00114770375594567,547,"","","","RMassBank",2021-06-27 22:02:23,1752,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","1,3-isoquinolinediones",252.0898536398
"340.1503","2.26","Positive","M+H","1","RGWJKANXFYJKHN","c1c(cc(cc1C(=O)NCCO)C(=O)NCCO)C(=O)NCCO","C15H21N3O6","2600134924_190814_MAS011_A8.mzXML","Unknown","RGWJKANXFYJKHN-UHFFFAOYSA-N","LM 22A4","Unknown","N/A","LM 22A4","2","18117012.9396973",0.00124001293846392,237,"","","","RMassBank",2021-06-27 22:02:51,1753,"Inhouse","Drug",27,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",339.1430114223
"328.321","7.7","Positive","M+H","1","YRXOQXUDKDCXME","CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O","C20H41NO2","2600134924_190814_MAS011_A9.mzXML","Unknown","YRXOQXUDKDCXME-YIVRLKKSSA-N","N_N-Dimethylsphingosine","Unknown","N/A","N_N-Dimethylsphingosine","2","6562372.72045898",0.00133585953536,1425,"","","","RMassBank",2021-06-27 22:03:14,1754,"Inhouse","Drug",24,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",327.3137055655
"568.2142","6.78","Positive","M+NH4","1","GFLQCBTXTRCREJ","Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3nc([nH]4)c5ccc(cc5)N6CCN(CC6)C)Br","C26H31BrN8O","2600134924_190814_MAS011_B1.mzXML","Unknown","GFLQCBTXTRCREJ-UHFFFAOYSA-N","CCT137690","experimental","N/A","CCT137690","2","63978038.2192383",-0.00175762787310489,1124,"","","","RMassBank",2021-06-27 22:09:09,1758,"Inhouse","Drug",63,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",550.1803962588
"214.1087","N/A","Positive","[M+H]+","1","QPFYXYFORQJZEC","NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1","C11H11N5",NA,NA,"QPFYXYFORQJZEC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU080102%%CCMSLIB00005766877","2","37736091.445311",NA,NA,NA,NA,NA,NA,NA,39840,"GNPS","Drug",19,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Aminopyridines and derivatives",213.1014213791
"569.2772","7.39","Positive","M+NH4","1","BIWGYFZAEWGBAL","c1ccc(cc1)c2c(nc3cc4c(cc3n2)[nH]cn4)c5ccc(cc5)CN6CCC(CC6)n7c8ccccc8[nH]c7=O","C34H29N7O","2600134924_190814_MAS011_B11.mzXML","Unknown","BIWGYFZAEWGBAL-UHFFFAOYSA-N","Akti-1/2","Unknown","N/A","Akti-1/2","2","2845477.23535156",-0.000866553688562834,1137,"","","","RMassBank",2021-06-27 22:12:17,1764,"Inhouse","Drug",55,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",551.2433345894
"465.1939","5.54","Positive","M+K","1","HXGBXQDTNZMWGS","c1ccc(cc1)C(c2ccccc2)([C@@H]3CCN(C3)CCc4ccc5c(c4)CCO5)C(=O)N","C28H30N2O2","2600134924_190814_MAS011_B12.mzXML","DB00496","HXGBXQDTNZMWGS-RUZDIDTESA-N","darifenacin","approved; investigational","N/A","darifenacin","2","7136084.04882812",0.00017732544890942,650,"","","","RMassBank",2021-06-27 22:13:31,1767,"Inhouse","Drug",31,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",426.2307042176
"401.1768","6.82","Positive","M+","1","SRUISGSHWFJION","Cc1cccc(n1)CCN2CCC(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)C","C21H27N3O3S","2600134924_190814_MAS011_B2.mzXML","Unknown","SRUISGSHWFJION-UHFFFAOYSA-N","E-4031","experimental","N/A","E-4031","2","35038480.0009766",0.00175855329710142,1159,"","","","RMassBank",2021-06-27 22:16:05,1770,"Inhouse","Drug",89,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",401.1772884386
"568.2391","6.76","Positive","M+NH4","1","NBZFRTJWEIHFPF","Cc1ccc(cc1N2Cc3cnc(nc3N(C2=O)C)Nc4cc(nn4C)C)NC(=O)c5cccc(c5)C(F)(F)F","C27H25F3N8O2","2600134924_190814_MAS011_B3.mzXML","Unknown","NBZFRTJWEIHFPF-UHFFFAOYSA-N","Pluripotin","Unknown","N/A","Pluripotin","2","124016583.208984",-0.000774690099953812,976,"","","","RMassBank",2021-06-27 22:20:42,1774,"Inhouse","Drug",114,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",550.2052326883
"494.1511","N/A","Positive","[M+H]+","1","ZNNLBTZKUZBEKO","COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3","C23H28ClN3O5S",NA,NA,"ZNNLBTZKUZBEKO-UHFFFAOYSA-N",NA,NA,NA,"MLS001077262-01!Glyburide10238-21-8%%CCMSLIB00000084816","2","700256",NA,NA,NA,NA,NA,NA,NA,46272,"GNPS","Drug",189,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",493.1437954249
"464.0638","5.17","Positive","M+Na","1","NTCBTNCWNRCBGX","COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)[C@@H]([C@H](C(=O)O)O)O","C20H21Cl2NO6","2600134924_190814_MAS011_B5.mzXML","Unknown","NTCBTNCWNRCBGX-YTQUADARSA-N","CC 0651","Unknown","N/A","CC 0651","2","3423886.01220703",-0.000818441859494715,603,"","","","RMassBank",2021-06-27 22:31:36,1779,"Inhouse","Drug",27,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",441.0745688319
"483.1905","5.66","Positive","M+K","1","BYLXHHCWGVPOMT","CN1Cc2cc(ccc2N3CCOCC3)Nc4nccc(n4)-c5cccc(c5)CNC(=O)C1","C25H28N6O2","2600134924_190814_MAS011_B6.mzXML","Unknown","BYLXHHCWGVPOMT-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","14009.044921875",0.000128087601951197,695,"","","","RMassBank",2021-06-27 22:32:46,1782,"Inhouse","Drug",2,"consensus","Phenylpropanoids and polyketides","Macrolactams","",444.2273501742
"467.1956","4.61","Positive","M+K","1","WCPTUQOMNJBIET","Cc1cc(ncc1c2ccc(cc2)c3[nH]c(=O)c4ccn(c4n3)C)N5C[C@H](N[C@H](C5)C)C","C25H28N6O","2600134924_190814_MAS011_B7.mzXML","Unknown","WCPTUQOMNJBIET-CALCHBBNSA-N","AZ 6102","Unknown","N/A","AZ 6102","2","4901480.72949219",0.000136967765565509,484,"","","","RMassBank",2021-06-27 22:33:39,1785,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",428.2324355521
"504.1895","5.16","Positive","M+K","1","NDAZATDQFDPQBD","CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4","C26H31N3O5","2600134924_190814_MAS011_B9.mzXML","Unknown","NDAZATDQFDPQBD-UHFFFAOYSA-N","NVP-AUY922","experimental","N/A","NVP-AUY922","2","796889.740722656",0.000140603459232739,629,"","","","RMassBank",2021-06-27 22:35:13,1788,"Inhouse","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Cumenes",465.2263471212
"417.1573","6.78","Positive","M+Na","1","HQSSEGBEYORUBY","CC(c1ccccc1)C(=O)Nc2cccc(c2)/N=C/c3c4ccccc4ccc3O","C26H22N2O2","2600134924_190814_MAS011_C1.mzXML","Unknown","HQSSEGBEYORUBY-UHFFFAOYSA-N","Salermide","Unknown","N/A","Salermide","2","9594736.6237793",-0.000759208121494678,925,"","","","RMassBank",2021-06-27 22:35:46,1790,"Inhouse","Drug",5,"consensus","Benzenoids","Naphthalenes","Naphthols and derivatives",394.1681039608
"454.1921","4.99","Positive","M+2H","2","BVYWIQHJXAEJOD","Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)N4CC[C@@H](C4)C(=O)O)C)C","C25H28N2O4S","2600134924_190814_MAS011_C11.mzXML","Unknown","BVYWIQHJXAEJOD-IBGZPJMESA-N","RA 839","Unknown","N/A","RA 839","2","57077.8757324219",1000002.42088394,607,"","","","RMassBank",2021-06-27 22:36:43,1792,"Inhouse","Drug",7,"consensus","Benzenoids","Naphthalenes","",452.1769540876
"500.2643","6.54","Positive","M+NH4","1","YJXDGWUNRYLINJ","[H][C@]12CC[C@]3([C@@H](OC(=O)[C@@H]4[C@@]3([C@@]1([C@@H](C[C@@]5([C@@]2(C=CC(=O)C5(C)C)C)[H])OC(=O)C)C)O4)c6ccoc6)C","C28H34O7","2600134924_190814_MAS011_C12.mzXML","Unknown","YJXDGWUNRYLINJ-BHAPSIHVSA-N","gedunin","experimental","N/A","gedunin","2","13001637.6247559",-0.000939521888184389,949,"","","","RMassBank",2021-06-27 22:42:11,1796,"Inhouse","Drug",200,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",482.2304294461
"530.349","4.15","Positive","M+H","1","PQOOIERVZAXHBP","c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)N4CCCC4)C(=O)N5CCC(CC5)N6CCCC6","C32H43N5O2","2600134924_190814_MAS011_C5.mzXML","Unknown","PQOOIERVZAXHBP-UHFFFAOYSA-N","UNC1215","experimental","N/A","UNC1215","2","40749639.1591797",0.000787388641674147,442,"","","","RMassBank",2021-06-27 22:42:38,1797,"Inhouse","Drug",23,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",529.3416516505
"890.3073","7.51","Positive","M+Na","1","LQBVNQSMGBZMKD","CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)C","C45H50ClN7O7S","2600134924_190814_MAS011_C6.mzXML","DB11581","LQBVNQSMGBZMKD-UHFFFAOYSA-N","ABT-199","approved; investigational","N/A","ABT-199","2","57537893.2719727",-8.53741166802366e-05,1333,"","","","RMassBank",2021-06-27 23:21:03,1799,"Inhouse","Drug",199,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",867.3180713961
"466.2476","5.74","Positive","M+","1","NIIYAZJTCQVTMB","CCN1CCC(CC1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4cccc5c4c(ncn5)N","C28H30N6O","2600134924_190814_MAS011_C7.mzXML","Unknown","NIIYAZJTCQVTMB-UHFFFAOYSA-N","N/A","Unknown","N/A","N/A","2","113654.707275391",0.000823147850796972,788,"","","","RMassBank",2021-06-27 23:21:55,1803,"Inhouse","Drug",9,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",466.2480856163
"790.5226","6.76","Positive","M+","1","MNULEGDCPYONBU","[H][C@@]12CC[C@@H](/C=C/C=C/C[C@@H]([C@H]([C@](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](/C=C/C(=O)O[C@@]([C@H]1C)([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)[H])C)O)C)C)O)C)(C)O)O)C)CC","C45H74O11","2600134924_190814_MAS011_C9.mzXML","Unknown","MNULEGDCPYONBU-IOMYEGPGSA-N","Oligomycin A","Unknown","N/A","Oligomycin A","2","948511.142578125",0.000492826931228817,1091,"","","","RMassBank",2021-06-27 23:32:28,1807,"Inhouse","Drug",90,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","",790.5230892185
"495.2256","4.8","Positive","M+K","1","KEDQCFRVSHYKLR","CN(CCCN1CCc2cc(c(cc2CC1=O)OC)OC)CCc3ccc(c(c3)OC)OC","C26H36N2O5","2600134924_190814_MAS011_D1.mzXML","Unknown","KEDQCFRVSHYKLR-UHFFFAOYSA-N","zatebradine","experimental","N/A","zatebradine","2","4470607.7800293",0.000152638963882704,501,"","","","RMassBank",2021-06-27 23:33:29,1810,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Benzazepines","",456.2623982765
"449.0173","4.98","Positive","M+NH4","1","NDTSRXAMMQDVSW","c1ccc(cc1)CSCC2=Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)Cl","C15H14ClN3O4S3","2600134924_190814_MAS011_D10.mzXML","DB00562","NDTSRXAMMQDVSW-UHFFFAOYSA-N","benzthiazide","approved","N/A","benzthiazide","2","8970686.89404297",0.000941368305611018,567,"","","","RMassBank",2021-06-27 23:34:50,1813,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",430.9834717334
"307.2268","N/A","Positive","[M+Na]+","1","QSLJIVKCVHQPLV","O=C1OC[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3CC[C@@]4(C)O)C1","C19H30O3",NA,NA,"QSLJIVKCVHQPLV-ZXOYHYBESA-N",NA,NA,NA,"h_61_17_epioxandrolone%%CCMSLIB00005723838","2","2255.281901",NA,NA,NA,NA,NA,NA,NA,27911,"GNPS","Impurity",44,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",306.2194708293
"349.1183","N/A","Positive","[M+H]+","1","VSJKWCGYPAHWDS","O1C([C@@](C2=C(C1)C(N3C(=C2)C4=C(C3)C=C5C(=N4)C=CC=C5)=O)(CC)O)=O","C20H16N2O4",NA,NA,"VSJKWCGYPAHWDS-FQEVSTJZSA-N",NA,NA,NA,"Camptothecin%%CCMSLIB00000078088","2","721928",NA,NA,NA,NA,NA,NA,NA,45691,"GNPS","Drug",187,"consensus","Alkaloids and derivatives","Camptothecins","",348.1109830124
"573.218","7.21","Positive","M+","1","PQAPVTKIEGUPRN","CC(C)c1ccccc1Cc2cc(c(c(c2O)O)O)C(=O)Nc3ccc(cc3)S(=O)(=O)c4ccccc4C(C)(C)C","C33H35NO6S","2600134924_190814_MAS011_D3.mzXML","Unknown","PQAPVTKIEGUPRN-UHFFFAOYSA-N","TW-37","Unknown","N/A","TW-37","2","8404886.32373047",0.00123651169000147,1139,"","","","RMassBank",2021-06-27 23:41:24,1820,"Inhouse","Drug",100,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",573.2184845513
"609.2698","4.91","Positive","M+K","1","IWMCPJZTADUIFX","CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C","C31H38N8O3","2600134924_190814_MAS011_D4.mzXML","Unknown","IWMCPJZTADUIFX-UHFFFAOYSA-N","LRRK2-IN-1","experimental","N/A","LRRK2-IN-1","2","465771.219482422",7.9424066653464e-05,572,"","","","RMassBank",2021-06-27 23:42:45,1823,"Inhouse","Drug",16,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",570.3066631277
"823.4124","N/A","Positive","[M+H]+","1","JQXXHWHPUNPDRT","CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(C)CC5)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C","C43H58N4O12",NA,NA,"JQXXHWHPUNPDRT-CRICWPABSA-N",NA,NA,NA,"MLS001148237-01!%%CCMSLIB00000086173","2","2962744",NA,NA,NA,NA,NA,NA,NA,46672,"GNPS","Drug",197,"consensus","Phenylpropanoids and polyketides","Macrolactams","",822.4050993478
"560.1153","6.02","Positive","M+K","1","RNUXIZKXJOGYQP","COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4cccc5c4c(ccc5)C3=O)c6ccncc6","C29H23N5O3S","2600134924_190814_MAS011_D8.mzXML","Unknown","RNUXIZKXJOGYQP-UHFFFAOYSA-N","WIKI4","experimental","N/A","WIKI4","2","2565762.41357422",0.000670381032929996,802,"","","","RMassBank",2021-06-28 00:13:41,1829,"Inhouse","Drug",25,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","Isoquinolones and derivatives",521.1521363206
"155.1179","3.75","Positive","M+H","1","YMMXHEYLRHNXAB","CN1CCC=C(C1)/C=N/OC","C8H14N2O","2600134924_190814_MAS011_D9.mzXML","Unknown","YMMXHEYLRHNXAB-RMKNXTFCSA-N","Milameline hydrochloride","Unknown","N/A","Milameline hydrochloride","2","79432737.1025391",0.00282488848577468,327,"","","","RMassBank",2021-06-28 00:14:12,1830,"Inhouse","Drug",28,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",154.1105890819
"172.1121","5.49","Positive","M+H","1","RUOKEQAAGRXIBM","C#CCN[C@@H]1CCc2c1cccc2","C12H13N","2600134924_190814_MAS011_E1.mzXML","DB01367","RUOKEQAAGRXIBM-GFCCVEGCSA-N","rasagiline","approved","N/A","rasagiline","2","5743081.03442383",0.00258895680425349,563,"","","","RMassBank",2021-06-28 00:14:35,1831,"Inhouse","Drug",8,"consensus","Benzenoids","Indanes","",171.1047754225
"392.1856","N/A","Positive","[M+H]+","1","SPIUTQOUKAMGCX","C(C4)CCN(C4)CCOC(=O)c(c3)c(O1)c(cc3)C(=O)C(C)=C(c(c2)cccc2)1","C24H25NO4",NA,NA,"SPIUTQOUKAMGCX-UHFFFAOYSA-N",NA,NA,NA,"FLAVOXATE","2","2896",NA,NA,NA,NA,NA,NA,NA,27481,"MASSBANK_EU","Drug",25,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",391.1783342961
"429.2272","6.58","Positive","M+","1","ZYVXTMKTGDARKR","Cn1cc(c2c1cncc2)c3ccnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C","C24H27N7O","2600134924_190814_MAS011_E11.mzXML","Unknown","ZYVXTMKTGDARKR-UHFFFAOYSA-N","AZ191","experimental","N/A","AZ191","2","5465071.37280273",0.000882727734029079,1114,"","","","RMassBank",2021-06-28 00:17:08,1838,"Inhouse","Drug",47,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",429.2276845252
"352.1418","5.7","Positive","M+","1","OWPMENVYXDJDOW","CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4","C20H20N2O4","2600134924_190814_MAS011_E12.mzXML","DB07594","OWPMENVYXDJDOW-UHFFFAOYSA-N","CCT018159","experimental","N/A","CCT018159","2","4972323.06054688",0.0011338920525181,744,"","","","RMassBank",2021-06-28 00:18:11,1842,"Inhouse","Drug",21,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",352.1422831408
"467.1844","6.58","Positive","M+K","1","HTGCJAAPDHZCHL","C[C@]1(c2cccn2-c3ccccc3CO1)CN4CCC(CC4)n5c6ccccc6[nH]c5=O","C26H28N4O2","2600134924_190814_MAS011_E2.mzXML","Unknown","HTGCJAAPDHZCHL-UHFFFAOYSA-N","zaldaride","experimental","N/A","zaldaride","2","3283272.39697266",0.000154737046171741,1094,"","","","RMassBank",2021-06-28 00:19:51,1846,"Inhouse","Drug",10,"consensus","Organoheterocyclic compounds","Benzimidazoles","",428.2212021638
"825.4069","N/A","Positive","[M+H]+","1","OGWKCGZFUXNPDA","CC[C@]1(O)C[C@@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC","C46H56N4O10",NA,NA,"OGWKCGZFUXNPDA-CFWMRBGOSA-N",NA,NA,NA,"VINCRISTINE%%CCMSLIB00000079222","2","62124",NA,NA,NA,NA,NA,NA,NA,46169,"GNPS","Drug",183,"consensus","Alkaloids and derivatives","Vinca alkaloids","",824.3996200394
"646.031","6.69","Positive","M+H","1","IYIKLHRQXLHMJQ","CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I","C25H29I2NO3","2600134924_190814_MAS011_E4.mzXML","DB01118","IYIKLHRQXLHMJQ-UHFFFAOYSA-N","amiodarone","approved; investigational","N/A","amiodarone","2","214098430.921875",647105.296550048,1091,"","","","RMassBank",2021-06-28 00:28:38,1853,"Inhouse","Drug",17,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",391.2147198024
"436.2343","N/A","Positive","[M+H]+","1","ACWBQPMHZXGDFX","CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O","C24H29N5O3",NA,NA,"ACWBQPMHZXGDFX-QFIPXVFZSA-N",NA,NA,NA,"VALSARTAN%%CCMSLIB00000079131","2","850436",NA,NA,NA,NA,NA,NA,NA,46113,"GNPS","Impurity",174,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",435.2270158232
"395.1478","5.18","Positive","M+Na","1","GYQRHHQPEMOLKH","CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC","C22H20N4O2","2600134924_190814_MAS011_E7.mzXML","DB08350","GYQRHHQPEMOLKH-UHFFFAOYSA-N","PPY A","experimental","N/A","PPY A","2","549368.023681641",-0.000827308790253818,655,"","","","RMassBank",2021-06-28 00:33:52,1860,"Inhouse","Drug",6,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Bipyridines and oligopyridines",372.158601907
"421.2108","5.18","Positive","M+","1","QWAGLXWBHCFGBD","c1ccc(cc1)Cn2cc(nn2)c3cccc(c3)NC(=O)CCCCCCC(=O)NO","C23H27N5O3","2600134924_190814_MAS011_E8.mzXML","Unknown","QWAGLXWBHCFGBD-UHFFFAOYSA-N","N-[3-(1-Benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide","Unknown","N/A","N-[3-(1-Benzyltriazol-4-yl)phenyl]-N'-hydroxyoctanediamide","2","146248791.607422",0.000914246989938555,660,"","","","RMassBank",2021-06-28 00:38:44,1864,"Inhouse","Drug",102,"consensus","Organoheterocyclic compounds","Azoles","Triazoles",421.211365759
"390.1677","5.66","Positive","M+K","1","OCUJLLGVOUDECM","CC(C)(C)C(=O)Oc1ccc(cc1OC(=O)C(C)(C)C)[C@@H](CNC)O","C19H29NO5","2600134924_190814_MAS011_E9.mzXML","DB00449","OCUJLLGVOUDECM-UHFFFAOYSA-N","dipivefrine","approved","N/A","dipivefrine","2","5944806.8203125",0.000208860750888498,795,"","","","RMassBank",2021-06-28 00:39:48,1867,"Inhouse","Drug",6,"consensus","Benzenoids","Phenol esters","",351.2045490466
"313.24","6.28","Positive","M+2H","2","YSXKPIUOCJLQIE","c1ccc(cc1)C(CCN2CCCCC2)(C3CC4CC3C=C4)O","C21H29NO","2600134924_190814_MAS011_F1.mzXML","DB00810","YSXKPIUOCJLQIE-UHFFFAOYSA-N","biperiden","approved; investigational","N/A","biperiden","2","10726518.3088379",1000003.50833116,1045,"","","","RMassBank",2021-06-28 00:40:38,1869,"Inhouse","Drug",16,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",311.2248905582
"574.1885","5.75","Positive","M+K","1","NMJMRSQTDLRCRQ","CC(C)S(=O)(=O)c1ccccc1Nc2cc(nc3c2cc[nH]3)Nc4ccc(cc4OC)N5CCC(CC5)O","C28H33N5O4S","2600134924_190814_MAS011_F10.mzXML","Unknown","NMJMRSQTDLRCRQ-UHFFFAOYSA-N","Mps1-IN-1 dihydrochloride","Unknown","N/A","Mps1-IN-1 dihydrochloride","2","1735000.55834961",0.000648551275093515,887,"","","","RMassBank",2021-06-28 00:46:10,1873,"Inhouse","Drug",54,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",535.2253012637
"500.1834","6.39","Positive","M+K","1","FZGVEKPRDOIXJY","Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(cc3)C)C(CNC(C)(C)C)O","C28H31NO5","2600134924_190814_MAS011_F11.mzXML","DB00901","FZGVEKPRDOIXJY-UHFFFAOYSA-N","Bitolterol","withdrawn","N/A","Bitolterol","2","12031816.8671875",0.000162522007017089,682,"","","","RMassBank",2021-06-28 00:47:33,1876,"Inhouse","Drug",13,"consensus","Phenylpropanoids and polyketides","Depsides and depsidones","",461.2201991108
"377.1029","6.3","Positive","M+K","1","JFSSVCSHPDLFCM","CNC(=O)COC(=O)N1CCC(CC1)CCc2ccc(cc2)Cl","C17H23ClN2O3","2600134924_190814_MAS011_F12.mzXML","Unknown","JFSSVCSHPDLFCM-UHFFFAOYSA-N","SA 57","Unknown","N/A","SA 57","2","159872.190917969",0.000135482111854384,700,"","","","RMassBank",2021-06-28 00:49:07,1879,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Piperidines","Piperidinecarboxylic acids and derivatives",338.139696325
"415.1387","N/A","Positive","[M+H]+","1","YJGVMLPVUAXIQN","COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24","C22H22O8",NA,NA,"YJGVMLPVUAXIQN-XVVDYKMHSA-N",NA,NA,NA,"MLS002172467-01!Podofilox%%CCMSLIB00000085314","2","178012",NA,NA,NA,NA,NA,NA,NA,46430,"GNPS","Drug",176,"consensus","Lignans, neolignans and related compounds","Lignan lactones","Podophyllotoxins",414.131443683
"157.0485","0.97","Positive","M+Na","1","JCXKHYLLVKZPKE","c1ccc2c(c1)nnn2N","C6H6N4","2600134924_190814_MAS011_F5.mzXML","Unknown","JCXKHYLLVKZPKE-UHFFFAOYSA-N","ABT","Unknown","N/A","ABT","2","6224388.375",-0.00204592428199398,86,"","","","RMassBank",2021-06-28 00:51:12,1884,"Inhouse","Drug",2,"consensus","Organoheterocyclic compounds","Benzotriazoles","",134.0592222134
"243.0199","3.94","Positive","M+Na","1","YBHQCJILTOVLHD","c1cc(ccc1/C=C\2/C(=O)NC(=N)S2)O","C10H8N2O2S","2600134924_190814_MAS011_F9.mzXML","Unknown","YBHQCJILTOVLHD-UHFFFAOYSA-N","Mirin","Unknown","N/A","Mirin","2","195890.693359375",-2.18471396017302e-05,387,"","","","RMassBank",2021-06-28 00:51:44,1886,"Inhouse","Drug",1,"consensus","Benzenoids","Phenols","1-hydroxy-2-unsubstituted benzenoids",220.0306242014
"256.0039","N/A","Positive","[M+H]+","1","OTBXOEAOVRKTNQ","Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl","C10H7Cl2N3O",NA,NA,"OTBXOEAOVRKTNQ-UHFFFAOYSA-N",NA,NA,NA,"anagrelide%%CCMSLIB00000079114","2","598736",NA,NA,NA,NA,NA,NA,NA,46102,"GNPS","Drug",163,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",254.9965932824
"511.268","6.12","Positive","M+Na","1","FTOHXUPHICJSCR","Cc1cc2c(c(c1c3c(noc3C)C)C)nc(n2CCN4CCOCC4)CCc5ccc(cc5)OC","C29H36N4O3","2600134924_190814_MAS011_G10.mzXML","Unknown","FTOHXUPHICJSCR-UHFFFAOYSA-N","ISOX INACT","Unknown","N/A","ISOX INACT","2","209531.285644531",-0.000646645803605993,1066,"","","","RMassBank",2021-06-28 00:53:01,1890,"Inhouse","Drug",17,"consensus","Organoheterocyclic compounds","Benzimidazoles","",488.2787170427
"152.1434","N/A","Positive","[M+H]+","1","DKNWSYNQZKUICI","C1C2CC3CC1CC(C2)(C3)N","C10H17N",NA,NA,"DKNWSYNQZKUICI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS017004%%CCMSLIB00000213343","2","4184",NA,NA,NA,NA,NA,NA,NA,46929,"GNPS","Drug",19,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",151.1360755509
"536.0686","5.49","Positive","M+K","1","WRUWGLUCNBMGPS","CCn1cc(c2c(c1=O)cc(s2)C(=N)NC3CCS(=O)(=O)CC3)c4cccc(c4)C(F)(F)F","C22H22F3N3O3S2","2600134924_190814_MAS011_G12.mzXML","Unknown","WRUWGLUCNBMGPS-UHFFFAOYSA-N","I-BRD9","experimental","N/A","I-BRD9","2","648656.080810547",0.00141024995380157,725,"","","","RMassBank",2021-06-28 00:56:09,1893,"Inhouse","Drug",44,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",497.1054435681
"341.0888","4.77","Positive","M+Na","1","QULDDKSCVCJTPV","Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N","C14H15ClN6O","2600134924_190814_MAS011_G2.mzXML","DB12359","QULDDKSCVCJTPV-UHFFFAOYSA-N","BIIB021","investigational","N/A","BIIB021","2","682270.689941406",-0.00106925012740293,536,"","","","RMassBank",2021-06-28 00:57:22,1895,"Inhouse","Drug",11,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",318.0995628448
"339.1577","4.85","Positive","M+","1","WWMASNYTEATYTC","CN(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)/C=C/C(=O)NO","C19H21N3O3","2600134924_190814_MAS011_G3.mzXML","Unknown","WWMASNYTEATYTC-KPKJPENVSA-N","4-(Dimethylamino)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide","Unknown","N/A","4-(Dimethylamino)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide","2","53881004.1347656",0.00116786566870728,579,"","","","RMassBank",2021-06-28 00:59:08,1899,"Inhouse","Drug",43,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",339.158267556
"328.1056","5.69","Positive","M+Na","1","CGZKSZVSWAAUHE","c1ccc-2c(c1)Cc3c2[nH]nc3Nc4ccc5c(c4)OCCO5","C18H15N3O2","2600134924_190814_MAS011_G4.mzXML","Unknown","CGZKSZVSWAAUHE-UHFFFAOYSA-N","GN 44028","Unknown","N/A","GN 44028","2","274330.756591797",-0.000978981013872057,896,"","","","RMassBank",2021-06-28 00:59:54,1901,"Inhouse","Drug",19,"consensus","Organoheterocyclic compounds","Benzodioxanes","Benzo-1,4-dioxanes",305.1164027413
"604.1625","5.64","Positive","M+K","1","FONRCZUZCHXWBD","CN(C)C/C=C/C(=O)Nc1cccc(c1)C(=O)Nc2cccc(c2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl","C31H28ClN7O2","2600134924_190814_MAS011_G5.mzXML","Unknown","FONRCZUZCHXWBD-VGOFMYFVSA-N","Cdk7-IN-1","Unknown","N/A","Cdk7-IN-1","2","4563447.45776367",4.41780406023883e-05,860,"","","","RMassBank",2021-06-28 01:01:38,1904,"Inhouse","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",565.1992768894
"540.1644","5.97","Positive","M+K","1","MTFAYLZZDJGFGV","Cc1cccc(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cc(c(c(c4)OC)OC)OC","C27H27N5O5","2600134924_190814_MAS011_G6.mzXML","Unknown","MTFAYLZZDJGFGV-UHFFFAOYSA-N","SR 3576","Unknown","N/A","SR 3576","2","52732.21875",0.0001127263969319,942,"","","","RMassBank",2021-06-28 01:03:12,1907,"Inhouse","Drug",2,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",501.2011950032
"668.3641","7.52","Positive","M+NH4","1","IXFPJGBNCFXKPI","[H][C@]12[C@@H]([C@H](C(=C1[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)OC(=O)CCCCCCC","C34H50O12","2600134924_190814_MAS011_G7.mzXML","Unknown","IXFPJGBNCFXKPI-FSIHEZPISA-N","Thapsigargin","Unknown","N/A","Thapsigargin","2","659201802.807617",-0.000721327350567416,1278,"","","","RMassBank",2021-06-28 01:07:48,1909,"Inhouse","Drug",200,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Pentacarboxylic acids and derivatives",650.3302030702
"278.0327","5.03","Positive","M+H","1","FRPJSHKMZHWJBE","c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl","C12H8ClN3O3","2600134924_190814_MAS011_G9.mzXML","Unknown","FRPJSHKMZHWJBE-UHFFFAOYSA-N","T-0070907","experimental","N/A","T-0070907","2","39408726.6437988",0.00143648835510773,629,"","","","RMassBank",2021-06-28 01:08:09,1910,"Inhouse","Drug",19,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",277.0253948487
"340.1058","3.85","Positive","M+K","1","ZIMKJLALTRLXJO","c1cc2c(cc1O)c(c[nH]2)CCNC(=O)C3CCCNC3=O","C16H19N3O3","2600134924_190814_MAS011_H10.mzXML","Unknown","ZIMKJLALTRLXJO-UHFFFAOYSA-N","HIOC","Unknown","N/A","HIOC","2","2630936.64599609",0.000224314913542498,354,"","","","RMassBank",2021-06-28 01:09:04,1913,"Inhouse","Drug",25,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",301.1426174918
"298.0951","5.74","Positive","M+Na","1","NXNQLECPAXXYTR","Cn1cc(c2c1cccc2)/C=C/3\c4c(cccn4)NC3=O","C17H13N3O","2600134924_190814_MAS011_H11.mzXML","Unknown","NXNQLECPAXXYTR-UHFFFAOYSA-N","GW 441756","Unknown","N/A","GW 441756","2","352433.557617188",-0.00106982394625261,665,"","","","RMassBank",2021-06-28 01:09:26,1915,"Inhouse","Drug",3,"consensus","Organoheterocyclic compounds","Indoles and derivatives","N-alkylindoles",275.105838055
"387.1849","6.49","Positive","M+NH4","1","WOWJIWFCOPZFGV","CC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C","C20H23N3O2S","2600134924_190814_MAS011_H12.mzXML","Unknown","WOWJIWFCOPZFGV-UHFFFAOYSA-N","tenovin-1","experimental","N/A","tenovin-1","2","1598882.51220703",-0.000423594066762398,1168,"","","","RMassBank",2021-06-28 01:11:11,1919,"Inhouse","Drug",25,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylthioureas",369.1510736881
"453.0126","6.31","Positive","M+Na","1","IVUGBSGLHRJSSP","CC(C)C(=O)Nc1ncc(s1)c2cc(nn2c3c(cccc3Cl)Cl)C(F)F","C17H14Cl2F2N4OS","2600134924_190814_MAS011_H2.mzXML","Unknown","IVUGBSGLHRJSSP-UHFFFAOYSA-N","LIMKi 3","Unknown","N/A","LIMKi 3","2","741562.767089844",-7.55152030685667e-05,1162,"","","","RMassBank",2021-06-28 01:13:30,1921,"Inhouse","Drug",41,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",430.0233196023
"475.2428","5.25","Positive","M+Na","1","YUKWVHPTFRQHMF","Cn1c2cnc(nc2n(c1=O)C3CCCC3)Nc4ccc(cc4OC)OC5CCN(CC5)C","C24H32N6O3","2600134924_190814_MAS011_H3.mzXML","Unknown","YUKWVHPTFRQHMF-UHFFFAOYSA-N","AZ3146","experimental","N/A","AZ3146","2","1642031.71777344",-0.000716705824881178,725,"","","","RMassBank",2021-06-28 01:14:22,1923,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",452.2535649247
"460.1546","5.27","Positive","M+K","1","LHABRXRGDLASIH","c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCNC(=O)c4cc5cc(ccc5[nH]4)F","C23H24FN5O2","2600134924_190814_MAS011_H4.mzXML","Unknown","LHABRXRGDLASIH-UHFFFAOYSA-N","FIPI","Unknown","N/A","FIPI","2","558376.560058594",0.00019013345271947,618,"","","","RMassBank",2021-06-28 01:15:29,1926,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",421.1913792406
"329.1761","5.31","Positive","M+H","1","CEGSUKYESLWKJP","c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3)Nc4ccncc4","C21H20N4","2600134924_190814_MAS011_H5.mzXML","DB12027","CEGSUKYESLWKJP-UHFFFAOYSA-N","Serdemetan","investigational","N/A","Serdemetan","2","678810865.960938",0.00130413720912775,609,"","","","RMassBank",2021-06-28 01:15:44,1927,"Inhouse","Drug",13,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",328.1687726628
"237.0111","N/A","Positive","[M+H]+","1","FLOSMHQXBMRNHR","C1(/SC(S(N)(=O)=O)=NN1C)=N/C(C)=O","C5H8N4O3S2",NA,NA,"FLOSMHQXBMRNHR-UHFFFAOYSA-N",NA,NA,NA,"Methazolamide%%CCMSLIB00000078633","2","123460",NA,NA,NA,NA,NA,NA,NA,45938,"GNPS","Drug",117,"consensus","Organoheterocyclic compounds","Azoles","Thiadiazoles",236.0037575239
"342.0737","5.54","Positive","M+Na","1","UFJGFNHRMPMALC","CCOC(=O)c1c-2c3c(cccc3[nH]c1=O)C(=O)c4c2cccc4","C19H13NO4","2600134924_190814_MAS011_H7.mzXML","Unknown","UFJGFNHRMPMALC-UHFFFAOYSA-N","NQDI-1","experimental","N/A","NQDI-1","2","3595736.28857422",-0.000920296636090509,550,"","","","RMassBank",2021-06-28 01:16:20,1930,"Inhouse","Drug",3,"consensus","Benzenoids","Anthracenes","",319.0844339109
"374.1737","7.19","Positive","M+H","1","MTCITSZEZJBERN","CCCCCCCCCCNCCSSCc1ccc(cc1)Cl","C19H32ClNS2","2600134924_190814_MAS011_H8.mzXML","Unknown","MTCITSZEZJBERN-UHFFFAOYSA-N","NSC 624206","Unknown","N/A","NSC 624206","2","37591338.8024902",0.00276259547176932,846,"","","","RMassBank",2021-06-28 01:17:01,1931,"Inhouse","Drug",51,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",373.1664451224
"281.0161","5.1","Positive","M+H","1","MQUYTXDAVCOCMX","c1ccc(cc1)c2cn3c(n2)sc(n3)S(=O)(=O)N","C10H8N4O2S2","2600134924_190814_MAS011_H9.mzXML","Unknown","MQUYTXDAVCOCMX-UHFFFAOYSA-N","AEG3482","experimental","N/A","AEG3482","2","56815229.2722168",0.00372324082837717,512,"","","","RMassBank",2021-06-28 01:17:21,1932,"Inhouse","Drug",18,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",280.0088429018
"285.0207","N/A","Positive","[M+H]+","1","XOXHILFPRYWFOD","c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl","C10H9ClN4O2S",NA,NA,"XOXHILFPRYWFOD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU100701%%CCMSLIB00005775887","2","173020",NA,NA,NA,NA,NA,NA,NA,42191,"GNPS","Drug",25,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",284.0134499539
"279.091","N/A","Positive","[M+H]+","1","ASWVTGNCAZCNNR","C1=C(C=CC(=C1)S(NC2=NC(=CC(=N2)C)C)(=O)=O)N","C12H14N4O2S",NA,NA,"ASWVTGNCAZCNNR-UHFFFAOYSA-N",NA,NA,NA,"Sulfamethazine%%CCMSLIB00000078582","2","466164",NA,NA,NA,NA,NA,NA,NA,45927,"GNPS","Drug",154,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",278.0837224044
"311.0809","N/A","Positive","[M+H]+","1","ZZORFUFYDOWNEF","COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1","C12H14N4O4S",NA,NA,"ZZORFUFYDOWNEF-UHFFFAOYSA-N",NA,NA,NA,"MLS001148602-01!%%CCMSLIB00000084763","2","244988",NA,NA,NA,NA,NA,NA,NA,46254,"GNPS","Drug",137,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",310.0735516486
"311.0809","N/A","Positive","[M+H]+","1","PJSFRIWCGOHTNF","COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC","C12H14N4O4S",NA,NA,"PJSFRIWCGOHTNF-UHFFFAOYSA-N",NA,NA,NA,"MLS002154150-01!Sulfadoxin2447-57-6%%CCMSLIB00000085245","2","198484",NA,NA,NA,NA,NA,NA,NA,46406,"GNPS","Drug",149,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",310.0735516486
"251.0597","N/A","Positive","[M+H]+","1","SEEPANYCNGTZFQ","c1cnc(nc1)NS(=O)(=O)c2ccc(cc2)N","C10H10N4O2S",NA,NA,"SEEPANYCNGTZFQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU101103%%CCMSLIB00005774704","2","7104",NA,NA,NA,NA,NA,NA,NA,41816,"GNPS","Impurity",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",250.052422276
"215.0597","N/A","Positive","[M+H]+","1","BRBKOPJOKNSWSG","c1cc(ccc1N)S(=O)(=O)NC(=N)N","C7H10N4O2S",NA,NA,"BRBKOPJOKNSWSG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU101201%%CCMSLIB00005775929","2","15568",NA,NA,NA,NA,NA,NA,NA,42210,"GNPS","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",214.052422276
"268.075","N/A","Positive","[M+H]+","1","NHUHCSRWZMLRLA","Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C","C11H13N3O3S",NA,NA,"NHUHCSRWZMLRLA-UHFFFAOYSA-N",NA,NA,NA,"MLS000037737-01!Sulfisoxazole127-69-5%%CCMSLIB00000085731","2","105016",NA,NA,NA,NA,NA,NA,NA,46558,"GNPS","Drug",109,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",267.0677379892
"281.0703","N/A","Positive","[M+H]+","1","VLYWMPOKSSWJAL","COc1ccc(nn1)NS(=O)(=O)c2ccc(cc2)N","C11H12N4O3S",NA,NA,"VLYWMPOKSSWJAL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU101502%%CCMSLIB00005775638","2","140920",NA,NA,NA,NA,NA,NA,NA,42108,"GNPS","Drug",18,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",280.0629869623
"265.0754","N/A","Positive","[M+H]+","1","QPPBRPIAZZHUNT","Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1","C11H12N4O2S",NA,NA,"QPPBRPIAZZHUNT-UHFFFAOYSA-N",NA,NA,NA,"MLS001201765-01!4-Amino-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide%%CCMSLIB00000085957","2","114708",NA,NA,NA,NA,NA,NA,NA,46624,"GNPS","Drug",132,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",264.0680723402
"271.0318","N/A","Positive","[M+H]+","1","VACCAVUAMIDAGB","Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1","C9H10N4O2S2",NA,NA,"VACCAVUAMIDAGB-UHFFFAOYSA-N",NA,NA,NA,"MLS000028603-01!SULFAMETHIZOLE%%CCMSLIB00000086149","2","40284",NA,NA,NA,NA,NA,NA,NA,46664,"GNPS","Drug",133,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",270.024492966
"254.0594","N/A","Positive","[M+H]+","1","JLKIGFTWXXRPMT","Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1","C10H11N3O3S",NA,NA,"JLKIGFTWXXRPMT-UHFFFAOYSA-N",NA,NA,NA,"MLS001055354-01!%%CCMSLIB00000085489","2","92700",NA,NA,NA,NA,NA,NA,NA,46482,"GNPS","Drug",120,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",253.052087925
"268.075","N/A","Positive","[M+H]+","1","CYFLXLSBHQBMFT","Cc1c(oc(n1)NS(=O)(=O)c2ccc(cc2)N)C","C11H13N3O3S",NA,NA,"CYFLXLSBHQBMFT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU101902%%CCMSLIB00005772303","2","188108",NA,NA,NA,NA,NA,NA,NA,41027,"GNPS","Drug",31,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",267.0677379892
"250.0645","N/A","Positive","[M+H]+","1","GECHUMIMRBOMGK","Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2","C11H11N3O2S",NA,NA,"GECHUMIMRBOMGK-UHFFFAOYSA-N",NA,NA,NA,"MLS000069725-01!SULFAPYRIDINE%%CCMSLIB00000084874","2","66256",NA,NA,NA,NA,NA,NA,NA,46290,"GNPS","Impurity",133,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",249.0571733029
"173.0379","N/A","Positive","[M+H]+","1","FDDDEECHVMSUSB","c1cc(ccc1N)S(=O)(=O)N","C6H8N2O2S",NA,NA,"FDDDEECHVMSUSB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU102202%%CCMSLIB00005774625","2","3772",NA,NA,NA,NA,NA,NA,NA,41784,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",172.0306242014
"249.0692","N/A","Positive","[M+H]+","1","MQJKPEGWNLWLTK","Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2","C12H12N2O2S",NA,NA,"MQJKPEGWNLWLTK-UHFFFAOYSA-N",NA,NA,NA,"MLS001055349-01!80-08-0%%CCMSLIB00000084746","2","22248",NA,NA,NA,NA,NA,NA,NA,46248,"GNPS","Drug",67,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonyl compounds",248.0619243298
"281.0703","N/A","Positive","[M+H]+","1","GPTONYMQFTZPKC","COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1","C11H12N4O3S",NA,NA,"GPTONYMQFTZPKC-UHFFFAOYSA-N",NA,NA,NA,"MLS000069640-01!SULFAMETER%%CCMSLIB00000084761","2","99572",NA,NA,NA,NA,NA,NA,NA,46253,"GNPS","Drug",133,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",280.0629869623
"332.1405","N/A","Positive","[M+H]+","1","MYSWGUAQZAJSOK","C1(=C(C=C2C(=C1)C(C(=CN2C3CC3)C(O)=O)=O)N4CCNCC4)F","C17H18FN3O3",NA,NA,"MYSWGUAQZAJSOK-UHFFFAOYSA-N",NA,NA,NA,"Ciprofloxacin%%CCMSLIB00000078397","2","59612",NA,NA,NA,NA,NA,NA,NA,45854,"GNPS","Drug",144,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",331.1331956597
"358.1561","N/A","Positive","[M+H]+","1","QMLVECGLEOSESV","CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F","C19H20FN3O3",NA,NA,"QMLVECGLEOSESV-RYUDHWBXSA-N",NA,NA,NA,"Massbank:AU102704%%CCMSLIB00005775990","2","44884",NA,NA,NA,NA,NA,NA,NA,42234,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",357.1488457239
"400.1467","N/A","Positive","[M+H]+","1","NOCJXYPHIIZEHN","CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F","C21H19F2N3O3",NA,NA,"NOCJXYPHIIZEHN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU102801%%CCMSLIB00005777037","2","332712",NA,NA,NA,NA,NA,NA,NA,42586,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Phenylquinolines",399.1394238918
"360.1718","N/A","Positive","[M+H]+","1","SPFYMRJSYKOXGV","CCN1CCN(CC1)c2cc3n(cc(C(=O)O)c(=O)c3cc2F)C4CC4","C19H22FN3O3",NA,NA,"SPFYMRJSYKOXGV-UHFFFAOYSA-N",NA,NA,NA,"MLS001076496-01!ENROFLOXACIN%%CCMSLIB00000085501","2","1081816",NA,NA,NA,NA,NA,NA,NA,46486,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",359.1644957881
"262.0874","N/A","Positive","[M+H]+","1","DPSPPJIUMHPXMA","CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O","C14H12FNO3",NA,NA,"DPSPPJIUMHPXMA-UHFFFAOYSA-N",NA,NA,NA,"MLS001074120-01!%%CCMSLIB00000084815","2","189600",NA,NA,NA,NA,NA,NA,NA,46271,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",261.0800974567
"363.1463","N/A","Positive","[M+H]+","1","BPFYOAJNDMUVBL","C1(=C(C2=C3C(=C1)C(C(=CN3N(CO2)C)C(O)=O)=O)N4CCN(CC4)C)F","C17H19FN4O4",NA,NA,"BPFYOAJNDMUVBL-UHFFFAOYSA-N",NA,NA,NA,"Marbofloxacin%%CCMSLIB00000078157","2","631548",NA,NA,NA,NA,NA,NA,NA,45721,"GNPS","Drug",190,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",362.1390093191
"320.1405","N/A","Positive","[M+H]+","1","OGJPXUAPXNRGGI","C1(=C(C=C2C(=C1)C(C(=CN2CC)C(O)=O)=O)N3CCNCC3)F","C16H18FN3O3",NA,NA,"OGJPXUAPXNRGGI-UHFFFAOYSA-N",NA,NA,NA,"Norfloxacin%%CCMSLIB00000078175","2","444876",NA,NA,NA,NA,NA,NA,NA,45729,"GNPS","Drug",187,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",319.1331956597
"262.071","N/A","Positive","[M+H]+","1","KYGZCKSPAKDVKC","CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O","C13H11NO5",NA,NA,"KYGZCKSPAKDVKC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU103405%%CCMSLIB00005776289","2","44448",NA,NA,NA,NA,NA,NA,NA,42339,"GNPS","Impurity",31,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",261.0636984688
"386.1311","N/A","Positive","[M+H]+","1","XBHBWNFJWIASRO","c1cc(ccc1n2cc(c(=O)c3c2cc(c(c3)F)N4CCNCC4)C(=O)O)F","C20H17F2N3O3",NA,NA,"XBHBWNFJWIASRO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU103504%%CCMSLIB00005776013","2","50992",NA,NA,NA,NA,NA,NA,NA,42245,"GNPS","Drug",20,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Phenylquinolines",385.1237738276
"455.0373","N/A","Positive","[M+H]+","1","MLYYVTUWGNIJIB","Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O","C14H14N8O4S3",NA,NA,"MLYYVTUWGNIJIB-BXKDBHETSA-N",NA,NA,NA,"Massbank:AU104502%%CCMSLIB00005776515","2","52060",NA,NA,NA,NA,NA,NA,NA,42413,"GNPS","Drug",37,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",454.0299890494
"348.1013","N/A","Positive","[M+H]+","1","ZAIPMKNFIOOWCQ","CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)SC1)C(=O)O","C16H17N3O4S",NA,NA,"ZAIPMKNFIOOWCQ-UEKVPHQBSA-N",NA,NA,NA,"Massbank:AU104601%%CCMSLIB00005774406","2","49992",NA,NA,NA,NA,NA,NA,NA,41725,"GNPS","Drug",27,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",347.0939527397
"646.1497","N/A","Positive","[M+H]+","1","GCFBRXLSHGKWDP","C1(CS[C@]2(N(C=1C(=O)O)C([C@H]2NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(N4C(C(N(CC4)CC)=O)=O)=O)=O)[H])CSC5=NN=NN5C","C25H27N9O8S2",NA,NA,"GCFBRXLSHGKWDP-XCGNWRKASA-N",NA,NA,NA,"Cefoperazone%%CCMSLIB00000078200","2","262648",NA,NA,NA,NA,NA,NA,NA,45744,"GNPS","Impurity",173,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",645.1423762703
"524.0363","N/A","Positive","[M+H]+","1","ZBHXIWJRIFEVQY","CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)c4ccco4)C(=O)O","C19H17N5O7S3",NA,NA,"ZBHXIWJRIFEVQY-IHMPYVIRSA-N",NA,NA,NA,"Massbank:AU105101%%CCMSLIB00005774266","2","54440",NA,NA,NA,NA,NA,NA,NA,41676,"GNPS","Drug",49,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",523.0289859964
"749.5158","N/A","Positive","[M+H]+","1","MQTOSJVFKKJCRP","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O","C38H72N2O12",NA,NA,"MQTOSJVFKKJCRP-BICOPXKESA-N",NA,NA,NA,"MLS001201763-01!Azithromycin%%CCMSLIB00000084786","2","254508",NA,NA,NA,NA,NA,NA,NA,46259,"GNPS","Drug",164,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",748.5085017868
"748.4842","N/A","Positive","[M+H]+","1","AGOYDEPGAOXOCK","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC","C38H69NO13",NA,NA,"AGOYDEPGAOXOCK-KCBOHYOISA-N",NA,NA,NA,"CLARITHROMYCIN%%CCMSLIB00000078998","2","1822044",NA,NA,NA,NA,NA,NA,NA,46033,"GNPS","Drug",118,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",747.4768673074
"494.3299","N/A","Positive","[M+H]+","1","UURAUHCOJAIIRQ","CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]2(CCC(=O)[C@H]23)CCC(C)[C@]31C","C28H47NO4S",NA,NA,"UURAUHCOJAIIRQ-OTIUGTKVSA-N",NA,NA,NA,"MLS001332637-01!Tiamulin%%CCMSLIB00000086065","2","2423480",NA,NA,NA,NA,NA,NA,NA,46646,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",493.3225556923
"869.5733","N/A","Positive","[M+H]+","1","JTSDBFGMPLKDCD","CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC","C46H80N2O13",NA,NA,"JTSDBFGMPLKDCD-XVFHVFLVSA-N",NA,NA,NA,"Massbank:AU105603%%CCMSLIB00005773655","2","191208",NA,NA,NA,NA,NA,NA,NA,41469,"GNPS","Drug",25,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",868.5660166657
"916.5264","N/A","Positive","[M+H]+","1","WBPYTXDJUQJLPQ","CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC","C46H77NO17",NA,NA,"WBPYTXDJUQJLPQ-VMXQISHHSA-N",NA,NA,NA,"Tylosin_50eV%%CCMSLIB00005723238","2","7453511.13315",NA,NA,NA,NA,NA,NA,NA,47954,"GNPS","Drug",91,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",915.5191260526
"266.0958","N/A","Positive","[M+H]+","1","HXHWSAZORRCQMX","CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1","C12H15N3O2S",NA,NA,"HXHWSAZORRCQMX-UHFFFAOYSA-N",NA,NA,NA,"MLS000069722-01!Albendazole54965-21-8%%CCMSLIB00000085670","2","1843904",NA,NA,NA,NA,NA,NA,NA,46536,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Benzimidazoles","2-benzimidazolylcarbamic acid esters",265.0884734313
"282.0907","N/A","Positive","[M+H]+","1","VXTGHWHFYNYFFV","CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC","C12H15N3O3S",NA,NA,"VXTGHWHFYNYFFV-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU106001%%CCMSLIB00005774549","2","75984",NA,NA,NA,NA,NA,NA,NA,41767,"GNPS","Impurity",6,"consensus","Organoheterocyclic compounds","Benzimidazoles","",281.0833880534
"300.0801","N/A","Positive","[M+H]+","1","HDDSHPAODJUKPD","COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1","C15H13N3O2S",NA,NA,"HDDSHPAODJUKPD-UHFFFAOYSA-N",NA,NA,NA,"MLS000069723-01!FENBENDAZOLE43210-67-9%%CCMSLIB00000085891","2","2367672",NA,NA,NA,NA,NA,NA,NA,46605,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Benzimidazoles","2-benzimidazolylcarbamic acid esters",299.0728233671
"314.0935","N/A","Positive","[M+H]+","1","CPEUVMUXAHMANV","COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccc(F)cc3","C16H12FN3O3",NA,NA,"CPEUVMUXAHMANV-UHFFFAOYSA-N",NA,NA,NA,"FLUBENDAZOLE%%CCMSLIB00000078974","2","47764",NA,NA,NA,NA,NA,NA,NA,46016,"GNPS","Drug",97,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",313.0862454671
"296.103","N/A","Positive","[M+H]+","1","OPXLLQIJSORQAM","COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1","C16H13N3O3",NA,NA,"OPXLLQIJSORQAM-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM853401%%CCMSLIB00000841866","2","867253977.8125",NA,NA,NA,NA,NA,NA,NA,42909,"GNPS","Drug",12,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",295.0956672992
"316.075","N/A","Positive","[M+H]+","1","BEZZFPOZAYTVHN","S(C1=CC2=C(C=C1)N=C(N2)NC(OC)=O)(C3=CC=CC=C3)=O","C15H13N3O3S",NA,NA,"BEZZFPOZAYTVHN-UHFFFAOYSA-N",NA,NA,NA,"Oxfendazole%%CCMSLIB00000078305","2","2066756",NA,NA,NA,NA,NA,NA,NA,45804,"GNPS","Drug",181,"consensus","Organoheterocyclic compounds","Benzimidazoles","",315.0677379892
"202.0433","N/A","Positive","[M+H]+","1","WJCNZQLZVWNLKY","C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3","C10H7N3S",NA,NA,"WJCNZQLZVWNLKY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS034905%%CCMSLIB00000214661","2","7520",NA,NA,NA,NA,NA,NA,NA,47241,"GNPS","Drug",31,"consensus","Organoheterocyclic compounds","Benzimidazoles","",201.0360439303
"358.9574","N/A","Positive","[M+H]+","1","NQPDXQQQCQDHHW","CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1","C14H9Cl3N2OS",NA,NA,"NQPDXQQQCQDHHW-UHFFFAOYSA-N",NA,NA,NA,"MLS000876812-01!TRICLABENDAZOLE%%CCMSLIB00000085182","2","3369632",NA,NA,NA,NA,NA,NA,NA,46381,"GNPS","Drug",189,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",357.9500927414
"172.0717","N/A","Positive","[M+H]+","1","VAOCPAMSLUNLGC","Cc1ncc(n1CCO)[N+](=O)[O-]","C6H9N3O3",NA,NA,"VAOCPAMSLUNLGC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU106901%%CCMSLIB00005772911","2","125604",NA,NA,NA,NA,NA,NA,NA,41231,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",171.0643671708
"393.2072","N/A","Positive","[M+H]+","1","UREBDLICKHMUKA","C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","C22H29FO5",NA,NA,"UREBDLICKHMUKA-CXSFZGCWSA-N",NA,NA,NA,"MLS001332507-01!Dexamethasone50-02-2%%CCMSLIB00000085865","2","685436",NA,NA,NA,NA,NA,NA,NA,46599,"GNPS","Impurity",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",392.1998782414
"418.2588","N/A","Positive","[M+H]+","1","JHAYEQICABJSTP","CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC","C24H35NO5",NA,NA,"JHAYEQICABJSTP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU108704%%CCMSLIB00005777223","2","333256",NA,NA,NA,NA,NA,NA,NA,42661,"GNPS","Drug",26,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",417.2514992392
"334.0621","N/A","Positive","[M+H]+","1","MOOFYEJFXBSZGE","C1=CC(=CC=C1/C=N/NC(=N)N/N=C/C2=CC=C(C=C2)Cl)Cl","C15H13Cl2N5",NA,NA,"MOOFYEJFXBSZGE-LQGKIZFRSA-N",NA,NA,NA,"Massbank:AU109304%%CCMSLIB00005776845","2","32244",NA,NA,NA,NA,NA,NA,NA,42522,"GNPS","Drug",18,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",333.0547768633
"277.0869","N/A","Positive","[M+H]+","1","STJMRWALKKWQGH","CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O","C12H18Cl2N2O",NA,NA,"STJMRWALKKWQGH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU109901%%CCMSLIB00005774178","2","1527456",NA,NA,NA,NA,NA,NA,NA,41644,"GNPS","Drug",21,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",276.0795946303
"226.1438","N/A","Positive","[M+H]+","1","XWTYSIMOBUGWOL","CC(C)(C)NCC(c1cc(cc(c1)O)O)O","C12H19NO3",NA,NA,"XWTYSIMOBUGWOL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU110103%%CCMSLIB00005777183","2","13028",NA,NA,NA,NA,NA,NA,NA,42644,"GNPS","Drug",3,"consensus","Benzenoids","Phenols","Benzenediols",225.1364694814
"302.1751","N/A","Positive","[M+H]+","1","YJQZYXCXBBCEAQ","CC(CCc1ccc(cc1)O)NCC(c2ccc(cc2)O)O","C18H23NO3",NA,NA,"YJQZYXCXBBCEAQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU110301%%CCMSLIB00005773016","2","677784",NA,NA,NA,NA,NA,NA,NA,41262,"GNPS","Drug",24,"consensus","Benzenoids","Phenols","1-hydroxy-2-unsubstituted benzenoids",301.1677696098
"254.1149","N/A","Positive","[M+H]+","1","FNYLWPVRPXGIIP","C1(=NC2=C(C(=N1)N)N=C(C(=N2)N)C3=CC=CC=C3)N","C12H11N7",NA,NA,"FNYLWPVRPXGIIP-UHFFFAOYSA-N",NA,NA,NA,"Triamterene%%CCMSLIB00000078651","2","611468",NA,NA,NA,NA,NA,NA,NA,45948,"GNPS","Drug",55,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","",253.1075693895
"346.122","N/A","Positive","[M+H]+","1","SUBDBMMJDZJVOS","COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C","C17H19N3O3S",NA,NA,"SUBDBMMJDZJVOS-UHFFFAOYSA-N",NA,NA,NA,"MLS001076112-01!73590-58-6%%CCMSLIB00000086070","2","786996",NA,NA,NA,NA,NA,NA,NA,46647,"GNPS","Drug",155,"consensus","Organoheterocyclic compounds","Benzimidazoles","Sulfinylbenzimidazoles",345.1146881818
"315.1485","N/A","Positive","[M+H]+","1","VMXUWOKSQNHOCA","CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O","C13H22N4O3S",NA,NA,"VMXUWOKSQNHOCA-LCYFTJDESA-N",NA,NA,NA,"HMDB:HMDB01930-1869%%CCMSLIB00000427188","2","297.442",NA,NA,NA,NA,NA,NA,NA,44196,"GNPS","Impurity",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",314.1412372833
"264.1958","N/A","Positive","[M+H]+","1","TVYLLZQTGLZFBW","COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C","C16H25NO2",NA,NA,"TVYLLZQTGLZFBW-ZBFHGGJFSA-N",NA,NA,NA,"Tramadol%%CCMSLIB00000079046","2","121896",NA,NA,NA,NA,NA,NA,NA,46063,"GNPS","Impurity",107,"consensus","Benzenoids","Phenol ethers","Anisoles",263.1885050519
"152.0706","N/A","Positive","[M+H]+","1","RZVAJINKPMORJF","CC(=O)NC1=CC=C(C=C1)O","C8H9NO2",NA,NA,"RZVAJINKPMORJF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS102303%%CCMSLIB00000219377","2","2484",NA,NA,NA,NA,NA,NA,NA,47837,"GNPS","Drug",9,"consensus","Benzenoids","Phenols","1-hydroxy-2-unsubstituted benzenoids",151.0633045383
"363.0217","N/A","Positive","[M+H]+","1","BXNANOICGRISHX","CCOP(=S)(OCC)Oc1ccc2c(c(c(=O)oc2c1)Cl)C","C14H16ClO5PS",NA,NA,"BXNANOICGRISHX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU113605%%CCMSLIB00005776826","2","68940",NA,NA,NA,NA,NA,NA,NA,42513,"GNPS","Drug",38,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","",362.0144345341
"640.3844","N/A","Positive","[M+H]+","1","YZBLFMPOMVTDJY","C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C","C37H53NO8",NA,NA,"YZBLFMPOMVTDJY-RTNOZKSYSA-N",NA,NA,NA,"Massbank:AU114401%%CCMSLIB00005777189","2","8068",NA,NA,NA,NA,NA,NA,NA,42646,"GNPS","Impurity",9,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","Milbemycins",639.3770936833
"296.024","N/A","Positive","[M+H]+","1","DCOPUUMXTXDBNB","OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl","C14H11Cl2NO2",NA,NA,"DCOPUUMXTXDBNB-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM856902%%CCMSLIB00000841894","2","136327505.859375",NA,NA,NA,NA,NA,NA,NA,42924,"GNPS","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",295.0166600225
"297.0845","N/A","Positive","[M+H]+","1","NOOCSNJCXJYGPE","Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F","C14H11F3N2O2",NA,NA,"NOOCSNJCXJYGPE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU114802%%CCMSLIB00005776850","2","735564",NA,NA,NA,NA,NA,NA,NA,42526,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",296.0772382077
"242.1176","N/A","Positive","[M+H]+","1","HYYBABOKPJLUIN","Cc1cccc(Nc2ccccc2C(=O)O)c1C","C15H15NO2",NA,NA,"HYYBABOKPJLUIN-UHFFFAOYSA-N",NA,NA,NA,"MLS001074162-01!61-68-7%%CCMSLIB00000085278","2","890580",NA,NA,NA,NA,NA,NA,NA,46420,"GNPS","Drug",187,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",241.1102547309
"352.042","N/A","Positive","[M+H]+","1","ZRVUJXDFFKFLMG","CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3","C14H13N3O4S2",NA,NA,"ZRVUJXDFFKFLMG-UHFFFAOYSA-N",NA,NA,NA,"MLS000028587-01!MELOXICAM%%CCMSLIB00000085616","2","949064",NA,NA,NA,NA,NA,NA,NA,46517,"GNPS","Drug",149,"consensus","Organoheterocyclic compounds","Benzothiazines","",351.0347233013
"283.0689","N/A","Positive","[M+H]+","1","JZFPYUNJRRFVQU","OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F","C13H9F3N2O2",NA,NA,"JZFPYUNJRRFVQU-UHFFFAOYSA-N",NA,NA,NA,"MLS001076327-01!4394-00-7%%CCMSLIB00000085681","2","3301904",NA,NA,NA,NA,NA,NA,NA,46541,"GNPS","Drug",166,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",282.0615881435
"354.0294","N/A","Positive","[M+H]+","1","MNIPYSSQXLZQLJ","OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl","C16H13Cl2NO4",NA,NA,"MNIPYSSQXLZQLJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001304028-01!%%CCMSLIB00000085455","2","471268",NA,NA,NA,NA,NA,NA,NA,46474,"GNPS","Drug",173,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",353.0221393309
"115.0324","N/A","Positive","[M+H]+","1","PMRYVIKBURPHAH","Cn1ccnc1S","C4H6N2S",NA,NA,"PMRYVIKBURPHAH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU116601%%CCMSLIB00005772286","2","60244",NA,NA,NA,NA,NA,NA,NA,41019,"GNPS","Drug",12,"consensus","Organoheterocyclic compounds","Azolines","Imidazolines",114.025144893
"613.2392","N/A","Positive","[M+H]+","1","YJQPYGGHQPGBLI","CO[C@@H]1[C@H]([C@H]([C@@H](OC1(C)C)Oc(cc2)c(C)c3c2c(O)c(NC(c4cc(C/C=C(C)\C)c(O)cc4)=O)c(=O)o3)O)OC(N)=O","C31H36N2O11",NA,NA,"YJQPYGGHQPGBLI-KGSXXDOSSA-N",NA,NA,NA,"Novobiocin_50eV%%CCMSLIB00005723235","2","3255120.084596",NA,NA,NA,NA,NA,NA,NA,47951,"GNPS","Drug",54,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Coumarin glycosides",612.2318860091
"349.1771","N/A","Positive","[M+H]+","1","SCEVFJUWLLRELN","c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4","C19H20N6O",NA,NA,"SCEVFJUWLLRELN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU117010%%CCMSLIB00005776086","2","66888",NA,NA,NA,NA,NA,NA,NA,42271,"GNPS","Drug",13,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",348.1698352953
"205.0794","N/A","Positive","[M+H]+","1","HLFSDGLLUJUHTE","c1ccc(cc1)[C@H]2CN3CCSC3=N2","C11H12N2S",NA,NA,"HLFSDGLLUJUHTE-SNVBAGLBSA-N",NA,NA,NA,"Massbank:AU117204%%CCMSLIB00005777138","2","88720",NA,NA,NA,NA,NA,NA,NA,42623,"GNPS","Drug",26,"consensus","Organoheterocyclic compounds","Imidazothiazoles","",204.0720950856
"375.0066","N/A","Positive","[M+H]+","1","OJGDCBLYJGHCIH","CN(Cc1cc(cc(c1N)Br)Br)C2CCCCC2","C14H20Br2N2",NA,NA,"OJGDCBLYJGHCIH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU117304%%CCMSLIB00005776241","2","9096",NA,NA,NA,NA,NA,NA,NA,42320,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",373.9992998524
"786.3596","N/A","Positive","[M+H]+","1","NZCRJKRKKOLAOJ","CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c4c5nc6cc(C)ccn6c5c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(O)c4c(O)c3C","C43H51N3O11",NA,NA,"NZCRJKRKKOLAOJ-IIBMFGDOSA-N",NA,NA,NA,"RIFAXIMIN%%CCMSLIB00000079274","2","539224",NA,NA,NA,NA,NA,NA,NA,46194,"GNPS","Drug",189,"consensus","Phenylpropanoids and polyketides","Macrolactams","",785.3523354958
"380.1769","N/A","Positive","[M+H]+","1","RMEDXOLNCUSCGS","Oc1nc2ccccc2n1C3=CCN(CCCC(=O)c4ccc(F)cc4)CC3","C22H22FN3O2",NA,NA,"RMEDXOLNCUSCGS-UHFFFAOYSA-N",NA,NA,NA,"MLS002153445-01!%%CCMSLIB00000085364","2","1333624",NA,NA,NA,NA,NA,NA,NA,46446,"GNPS","Drug",78,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",379.169581166
"171.0587","N/A","Positive","[M+H]+","1","KNAHARQHSZJURB","C1=C(NC(NC1=O)=S)CCC","C7H10N2OS",NA,NA,"KNAHARQHSZJURB-UHFFFAOYSA-N",NA,NA,NA,"Propylthiouracil%%CCMSLIB00000078373","2","31796",NA,NA,NA,NA,NA,NA,NA,45843,"GNPS","Drug",49,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",170.0513596435
"278.2115","N/A","Positive","[M+H]+","1","PNVNVHUZROJLTJ","COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2","C17H27NO2",NA,NA,"PNVNVHUZROJLTJ-UHFFFAOYSA-N",NA,NA,NA,"Venlafaxine%%CCMSLIB00000078939","2","975248",NA,NA,NA,NA,NA,NA,NA,45987,"GNPS","Impurity",176,"consensus","Benzenoids","Phenol ethers","Anisoles",277.2041551161
"278.1903","N/A","Positive","[M+H]+","1","KRMDCWKBEZIMAB","CN(C)CCC=C1c2ccccc2CCc2ccccc12","C20H23N",NA,NA,"KRMDCWKBEZIMAB-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM859203%%CCMSLIB00000841910","2","1313346968.4375",NA,NA,NA,NA,NA,NA,NA,42930,"GNPS","Drug",32,"consensus","Benzenoids","Dibenzocycloheptenes","",277.1830257435
"411.2191","N/A","Positive","[M+H]+","1","RAPZEAPATHNIPO","Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45","C23H27FN4O2",NA,NA,"RAPZEAPATHNIPO-UHFFFAOYSA-N",NA,NA,NA,"MLS001165758-01!RISPERIDONE%%CCMSLIB00000085417","2","1435280",NA,NA,NA,NA,NA,NA,NA,46462,"GNPS","Impurity",40,"consensus","Organoheterocyclic compounds","Pyridopyrimidines","",410.2117803317
"281.2012","N/A","Positive","[M+H]+","1","BCGWQEUPMDMJNV","CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12","C19H24N2",NA,NA,"BCGWQEUPMDMJNV-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01848-1705%%CCMSLIB00000426987","2","263.304",NA,NA,NA,NA,NA,NA,NA,44117,"GNPS","Impurity",7,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",280.1939247808
"321.0192","N/A","Positive","[M+H]+","1","DIWRORZWFLOCLC","OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O","C15H10Cl2N2O2",NA,NA,"DIWRORZWFLOCLC-UHFFFAOYSA-N",NA,NA,NA,"""7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one""%%CCMSLIB00000079238","2","317968",NA,NA,NA,NA,NA,NA,NA,46177,"GNPS","Drug",172,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",320.0119089956
"316.008","N/A","Positive","[M+H]+","1","VMIYHDSEFNYJSL","c1ccnc(c1)C2=NCC(=Nc3c2cc(cc3)Br)O","C14H10BrN3O",NA,NA,"VMIYHDSEFNYJSL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU151506%%CCMSLIB00005773711","2","282028",NA,NA,NA,NA,NA,NA,NA,41490,"GNPS","Drug",31,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",315.0007005587
"280.1696","N/A","Positive","[M+H]+","1","ODQWQRRAPPTVAG","CN(C)CC/C=C\1/c2ccccc2COc3ccccc13","C19H21NO",NA,NA,"ODQWQRRAPPTVAG-GZTJUZNOSA-N",NA,NA,NA,"Doxepin%%CCMSLIB00000079162","2","543852",NA,NA,NA,NA,NA,NA,NA,46132,"GNPS","Drug",141,"consensus","Organoheterocyclic compounds","Benzoxepines","Dibenzoxepines",279.1622903014
"370.1649","N/A","Positive","[M+H]+","1","GVGLGOZIDCSQPN","CC(=O)Oc1ccc2c3c1O[C@@H]4[C@]35CCN([C@H](C2)[C@@H]5C=C[C@@H]4OC(=O)C)C","C21H23NO5",NA,NA,"GVGLGOZIDCSQPN-PVHGPHFFSA-N",NA,NA,NA,"Massbank:AU153303%%CCMSLIB00005777077","2","109624",NA,NA,NA,NA,NA,NA,NA,42601,"GNPS","Drug",34,"consensus","Alkaloids and derivatives","Morphinans","",369.157598854
"282.0873","N/A","Positive","[M+H]+","1","KJONHKAYOJNZEC","[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1","C15H11N3O3",NA,NA,"KJONHKAYOJNZEC-UHFFFAOYSA-N",NA,NA,NA,"""7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one""%%CCMSLIB00000078921","2","987832",NA,NA,NA,NA,NA,NA,NA,45973,"GNPS","Drug",171,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",281.080017235
"300.0898","N/A","Positive","[M+H]+","1","ANTSCNMPPGJYLG","CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3","C16H14ClN3O",NA,NA,"ANTSCNMPPGJYLG-UHFFFAOYSA-N",NA,NA,NA,"MLS001066622-01!CHLORDIAZEPOXIDE%%CCMSLIB00000085277","2","1375720",NA,NA,NA,NA,NA,NA,NA,46419,"GNPS","Drug",194,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",299.0825157971
"409.1525","N/A","Positive","[M+H]+","1","HTIQEAQVCYTUBX","N1C(=C(C(C(=C1C)C(=O)OC)C2=C(C=CC=C2)Cl)C(OCC)=O)COCCN","C20H25ClN2O5",NA,NA,"HTIQEAQVCYTUBX-UHFFFAOYSA-N",NA,NA,NA,"Amlodipine%%CCMSLIB00000078338","2","2129392",NA,NA,NA,NA,NA,NA,NA,45820,"GNPS","Drug",196,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",408.1451756334
"301.0738","N/A","Positive","[M+H]+","1","SEQDDYPDSLOBDC","CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1","C16H13ClN2O2",NA,NA,"SEQDDYPDSLOBDC-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM860501%%CCMSLIB00000841924","2","517968937.25",NA,NA,NA,NA,NA,NA,NA,42940,"GNPS","Drug",27,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",300.0665313819
"326.0855","N/A","Positive","[M+H]+","1","DDLIGBOFAVUZHB","Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12","C18H13ClFN3",NA,NA,"DDLIGBOFAVUZHB-UHFFFAOYSA-N",NA,NA,NA,"Spectral%%CCMSLIB00003137924","2","41480",NA,NA,NA,NA,NA,NA,NA,46702,"GNPS","Drug",26,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",325.0781793429
"150.1277","N/A","Positive","[M+H]+","1","MYWUZJCMWCOHBA","CC(CC1=CC=CC=C1)NC","C10H15N",NA,NA,"MYWUZJCMWCOHBA-UHFFFAOYSA-N",NA,NA,NA,"Methamphetamine%%CCMSLIB00004722184","2","54357326.284668",NA,NA,NA,NA,NA,NA,NA,44325,"GNPS","Drug",41,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",149.1204254867
"292.0654","N/A","Positive","[M+H]+","1","SRPXSILJHWNFMK","N[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12","C16H15Cl2N",NA,NA,"SRPXSILJHWNFMK-ZBEGNZNMSA-N",NA,NA,NA,"Massbank:AU156603%%CCMSLIB00005777221","2","56848",NA,NA,NA,NA,NA,NA,NA,42660,"GNPS","Drug",13,"consensus","Benzenoids","Tetralins","",291.0581309067
"264.1747","N/A","Positive","[M+H]+","1","PHVGLTMQBUFIQQ","CNCCC=C1c2ccccc2CCc3c1cccc3","C19H21N",NA,NA,"PHVGLTMQBUFIQQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU156706%%CCMSLIB00005772749","2","2956640",NA,NA,NA,NA,NA,NA,NA,41178,"GNPS","Drug",43,"consensus","Benzenoids","Dibenzocycloheptenes","",263.1673756793
"427.214","N/A","Positive","[M+H]+","1","PMXMIIMHBWHSKN","C1(=C(C(N2C(=N1)[C@@](CCC2)(O)[H])=O)CCN3CCC(CC3)C4C5=C(ON=4)C=C(C=C5)F)C","C23H27FN4O3",NA,NA,"PMXMIIMHBWHSKN-LJQANCHMSA-N",NA,NA,NA,"Paliperidone%%CCMSLIB00000078257","2","946576",NA,NA,NA,NA,NA,NA,NA,45780,"GNPS","Impurity",167,"consensus","Organoheterocyclic compounds","Pyridopyrimidines","",426.2066949538
"389.1123","N/A","Positive","[M+H]+","1","GBBSUAFBMRNDJC","CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl","C17H17ClN6O3",NA,NA,"GBBSUAFBMRNDJC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU157906%%CCMSLIB00005776165","2","852188",NA,NA,NA,NA,NA,NA,NA,42297,"GNPS","Drug",17,"consensus","Organoheterocyclic compounds","Pyrrolopyrazines","Cyclopyrrolones",388.1050421532
"286.1438","N/A","Positive","[M+H]+","1","BQJCRHHNABKAKU","CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O","C17H19NO3",NA,NA,"BQJCRHHNABKAKU-KBQPJGBKSA-N",NA,NA,NA,"Massbank:AU158008%%CCMSLIB00005776231","2","1094824",NA,NA,NA,NA,NA,NA,NA,42317,"GNPS","Impurity",4,"consensus","Alkaloids and derivatives","Morphinans","",285.1364694814
"315.2319","N/A","Positive","[M+H]+","1","CYQFCXCEBYINGO","CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O","C21H30O2",NA,NA,"CYQFCXCEBYINGO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU158301%%CCMSLIB00005775707","2","161880",NA,NA,NA,NA,NA,NA,NA,42130,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",314.2245562072
"238.0993","N/A","Positive","[M+H]+","1","YQEZLKZALYSWHR","CNC1(CCCCC1=O)C2=CC=CC=C2Cl","C13H16ClNO",NA,NA,"YQEZLKZALYSWHR-UHFFFAOYSA-N",NA,NA,NA,"Ketamine%%CCMSLIB00004679319","2","404162.589962",NA,NA,NA,NA,NA,NA,NA,44304,"GNPS","Drug",148,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",237.0920178509
"290.1387","N/A","Positive","[M+H]+","1","GVGYEFKIHJTNQZ","CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O","C16H19NO4",NA,NA,"GVGYEFKIHJTNQZ-UHFFFAOYSA-N",NA,NA,NA,"Benzoylecgonine%%CCMSLIB00004679362","2","1827047.665745",NA,NA,NA,NA,NA,NA,NA,44306,"GNPS","Drug",195,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",289.1313841035
"314.0935","N/A","Positive","[M+H]+","1","PPTYJKAXVCCBDU","CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=C(F)C=CC=C1","C16H12FN3O3",NA,NA,"PPTYJKAXVCCBDU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU159502%%CCMSLIB00005775870","2","577088",NA,NA,NA,NA,NA,NA,NA,42185,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",313.0862454671
"301.0738","N/A","Positive","[M+H]+","1","CXOXHMZGEKVPMT","CN1c2ccc(cc2N(C(=O)CC1=O)c3ccccc3)Cl","C16H13ClN2O2",NA,NA,"CXOXHMZGEKVPMT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU159806%%CCMSLIB00005772750","2","572316",NA,NA,NA,NA,NA,NA,NA,41179,"GNPS","Drug",12,"consensus","Organoheterocyclic compounds","Benzodiazepines","",300.0665313819
"316.1543","N/A","Positive","[M+H]+","1","BRUQQQPBMZOVGD","CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC","C18H21NO4",NA,NA,"BRUQQQPBMZOVGD-XFKAJCMBSA-N",NA,NA,NA,"Massbank:AU160202%%CCMSLIB00005776790","2","2245328",NA,NA,NA,NA,NA,NA,NA,42499,"GNPS","Drug",9,"consensus","Benzenoids","Phenanthrenes and derivatives","",315.1470341677
"171.1128","N/A","Positive","[M+H]+","1","HPHUVLMMVZITSG","CC[C@H](C(=O)N)N1CCCC1=O","C8H14N2O2",NA,NA,"HPHUVLMMVZITSG-ZCFIWIBFSA-N",NA,NA,NA,"Massbank:AU160501%%CCMSLIB00005775127","2","573204",NA,NA,NA,NA,NA,NA,NA,41944,"GNPS","Impurity",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",170.105503704
"271.0633","N/A","Positive","[M+H]+","1","AKPLHCDWDRPJGD","C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3","C15H11ClN2O",NA,NA,"AKPLHCDWDRPJGD-UHFFFAOYSA-N",NA,NA,NA,"Nordazepam%%CCMSLIB00004722170","2","1290900.594963",NA,NA,NA,NA,NA,NA,NA,44320,"GNPS","Impurity",76,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",270.0559666956
"200.1281","N/A","Positive","[M+H]+","1","QIQNNBXHAYSQRY","CN1C2CCC1C(C(C2)O)C(=O)OC","C10H17NO3",NA,NA,"QIQNNBXHAYSQRY-UHFFFAOYSA-N",NA,NA,NA,"Methylecgonine%%CCMSLIB00004679314","2","912963.447431",NA,NA,NA,NA,NA,NA,NA,44302,"GNPS","Drug",177,"consensus","Alkaloids and derivatives","Tropane alkaloids","",199.1208194172
"304.1543","N/A","Positive","[M+H]+","1","ZPUCINDJVBIVPJ","CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC","C17H21NO4",NA,NA,"ZPUCINDJVBIVPJ-UHFFFAOYSA-N",NA,NA,NA,"Cocaine%%CCMSLIB00004679364","2","765316.03545",NA,NA,NA,NA,NA,NA,NA,44308,"GNPS","Drug",148,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",303.1470341677
"300.1594","N/A","Positive","[M+H]+","1","OROGSEYTTFOCAN","CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O","C18H21NO3",NA,NA,"OROGSEYTTFOCAN-UHFFFAOYSA-N",NA,NA,NA,"Codeine%%CCMSLIB00004679363","2","17591589.152818",NA,NA,NA,NA,NA,NA,NA,44307,"GNPS","Drug",192,"consensus","Alkaloids and derivatives","Morphinans","",299.1521195456
"324.207","N/A","Positive","[M+Na]+","1","VAYOSLLFUXYJDT","CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C","C20H25N3O",NA,NA,"VAYOSLLFUXYJDT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU162530%%CCMSLIB00005775973","2","10024",NA,NA,NA,NA,NA,NA,NA,42229,"GNPS","Drug",5,"consensus","Alkaloids and derivatives","Ergoline and derivatives","Lysergic acids and derivatives",323.1997384402
"310.2165","N/A","Positive","[M+H]+","1","USSIQXCVUWKGNF","CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2","C21H27NO",NA,NA,"USSIQXCVUWKGNF-UHFFFAOYSA-N",NA,NA,NA,"Methadone%%CCMSLIB00004679365","2","733897.751073",NA,NA,NA,NA,NA,NA,NA,44309,"GNPS","Drug",199,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",309.209240494
"160.1332","N/A","Positive","[M+H]+","1","AYXYPKUFHZROOJ","CC(C)C[C@H](CN)CC(O)=O","C8H17NO2",NA,NA,"AYXYPKUFHZROOJ-ZETCQYMHSA-N",NA,NA,NA,"Massbank:AU166801%%CCMSLIB00005774303","2","102576",NA,NA,NA,NA,NA,NA,NA,41689,"GNPS","Impurity",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",159.1259047951
"342.1482","N/A","Positive","[M+H]+","1","BGRJTUBHPOOWDU","CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N","C15H23N3O4S",NA,NA,"BGRJTUBHPOOWDU-UHFFFAOYSA-N",NA,NA,NA,"MLS000069434-01!(RS)-(+/-)-SULPIRIDE15676-16-1%%CCMSLIB00000084987","2","174776",NA,NA,NA,NA,NA,NA,NA,46320,"GNPS","Drug",149,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",341.1409029323
"178.1226","N/A","Positive","[M+H]+","1","YELGFTGWJGBAQU","CC1=CC=C(C=C1)C(=O)C(C)NC","C11H15NO",NA,NA,"YELGFTGWJGBAQU-UHFFFAOYSA-N",NA,NA,NA,"Mephedrone%%CCMSLIB00004721844","2","899555.412478",NA,NA,NA,NA,NA,NA,NA,44316,"GNPS","Drug",51,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",177.1153401088
"194.1176","N/A","Positive","[M+H]+","1","SHXWCVYOXRDMCX","CC(Cc1ccc2c(c1)OCO2)NC","C11H15NO2",NA,NA,"SHXWCVYOXRDMCX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU171206%%CCMSLIB00005772790","2","1856056",NA,NA,NA,NA,NA,NA,NA,41195,"GNPS","Drug",23,"consensus","Organoheterocyclic compounds","Benzodioxoles","",193.1102547309
"264.1958","N/A","Positive","[M+H]+","1","KYYIDSXMWOZKMP","CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1","C16H25NO2",NA,NA,"KYYIDSXMWOZKMP-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET190105%%CCMSLIB00000578981","2","72086691.1",NA,NA,NA,NA,NA,NA,NA,42828,"GNPS","Drug",13,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",263.1885050519
"435.2177","N/A","Positive","[M+H]+","1","AKUJBENLRBOFTD","C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C","C24H31FO6",NA,NA,"AKUJBENLRBOFTD-RPRRAYFGSA-N",NA,NA,NA,"MLS001148106-01!DEXAMETHASONE%%CCMSLIB00000085431","2","868428",NA,NA,NA,NA,NA,NA,NA,46468,"GNPS","Impurity",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",434.2104429277
"319.0732","N/A","Positive","[M+H]+","1","MQOBSOSZFYZQOK","CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O","C17H15ClO4",NA,NA,"MQOBSOSZFYZQOK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU205605%%CCMSLIB00005776914","2","18396",NA,NA,NA,NA,NA,NA,NA,42547,"GNPS","Impurity",9,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",318.0658626799
"285.1809","N/A","Positive","[M+H]+","1","NENPYTRHICXVCS","CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O","C14H24N2O4",NA,NA,"NENPYTRHICXVCS-YNEHKIRRSA-N",NA,NA,NA,"Massbank:AU206704%%CCMSLIB00005774732","2","12364",NA,NA,NA,NA,NA,NA,NA,41822,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",284.1735832692
"313.2122","N/A","Positive","[M+H]+","1","VSZGPKBBMSAYNT","CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1","C16H28N2O4",NA,NA,"VSZGPKBBMSAYNT-RRFJBIMHSA-N",NA,NA,NA,"Massbank:AU206801%%CCMSLIB00005776843","2","664060",NA,NA,NA,NA,NA,NA,NA,42520,"GNPS","Drug",20,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",312.2048833976
"429.2397","N/A","Positive","[M+H]+","1","YOSHYTLCDANDAN","CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5","C25H28N6O",NA,NA,"YOSHYTLCDANDAN-UHFFFAOYSA-N",NA,NA,NA,"IRBESARTAN%%CCMSLIB00000079128","2","33032",NA,NA,NA,NA,NA,NA,NA,46112,"GNPS","Drug",64,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",428.2324355521
"296.1257","N/A","Positive","[M+H]+","1","WIQRCHMSJFFONW","NCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1","C16H16F3NO",NA,NA,"WIQRCHMSJFFONW-HNNXBMFYSA-N",NA,NA,NA,"MassbankEU:ET100005%%CCMSLIB00000578662","2","21224.5",NA,NA,NA,NA,NA,NA,NA,42799,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Trifluoromethylbenzenes",295.1183747409
"389.1626","N/A","Positive","[M+H]+","1","ZKLPARSLTMPFCP","OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3","C21H25ClN2O3",NA,NA,"ZKLPARSLTMPFCP-OAQYLSRUSA-N",NA,NA,NA,"LEVOCETIRIZINE%%CCMSLIB00000079138","2","1411876",NA,NA,NA,NA,NA,NA,NA,46117,"GNPS","Drug",32,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",388.1553463892
"359.1635","N/A","Positive","[M+Na]+","1","DHSUYTOATWAVLW","CC1(C[C@@H]1/C(=N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)/O)C","C16H26N2O5S",NA,NA,"DHSUYTOATWAVLW-HPTVMLIKSA-N",NA,NA,NA,"Massbank:AU212932%%CCMSLIB00005776979","2","3396",NA,NA,NA,NA,NA,NA,NA,42573,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",358.1562186455
"441.167","N/A","Positive","[M+H]+","1","HTQMVQVXFRQIKW","C1(=CC=C(C=C1)C2=CC=CC=C2C3N=NNN=3)CN4C5=C(N=C4OCC)C=CC=C5C(O)=O","C24H20N6O3",NA,NA,"HTQMVQVXFRQIKW-UHFFFAOYSA-N",NA,NA,NA,"Candesartan%%CCMSLIB00000078190","2","2559488",NA,NA,NA,NA,NA,NA,NA,45737,"GNPS","Drug",191,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",440.1596645395
"149.9775","N/A","Positive","[M+H]+","1","DHNRXBZYEKSXIM","CN1SC(Cl)=CC1=O","C4H4ClNOS",NA,NA,"DHNRXBZYEKSXIM-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM881901%%CCMSLIB00000842070","2","69527622.179688",NA,NA,NA,NA,NA,NA,NA,42986,"GNPS","Drug",26,"consensus","Organohalogen compounds","Aryl halides","Aryl chlorides",148.9701881557
"370.1795","N/A","Positive","[M+H]+","1","NTJOBXMMWNYJFB","CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)S(=O)(=O)CC","C17H27N3O4S",NA,NA,"NTJOBXMMWNYJFB-UHFFFAOYSA-N",NA,NA,NA,"Amisulpride%%CCMSLIB00000079016","2","890012",NA,NA,NA,NA,NA,NA,NA,46047,"GNPS","Drug",113,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",369.1722030607
"705.397","N/A","Positive","[M+H]+","1","AXRYRYVKAWYZBR","CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC","C38H52N6O7",NA,NA,"AXRYRYVKAWYZBR-GASGPIRDSA-N",NA,NA,NA,"Massbank:AU214810%%CCMSLIB00005776089","2","2003876",NA,NA,NA,NA,NA,NA,NA,42272,"GNPS","Impurity",24,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",704.3897240551
"416.0895","N/A","Positive","[M+H]+","1","FSQKKOOTNAMONP","COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1","C21H18ClNO6",NA,NA,"FSQKKOOTNAMONP-UHFFFAOYSA-N",NA,NA,NA,"MLS000028440-01!ACEMETACIN%%CCMSLIB00000086037","2","57936",NA,NA,NA,NA,NA,NA,NA,46641,"GNPS","Drug",153,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Benzoylindoles",415.0822410256
"302.1751","N/A","Positive","[M+H]+","1","RBOXVHNMENFORY","CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)O)OC","C18H23NO3",NA,NA,"RBOXVHNMENFORY-DNJOTXNNSA-N",NA,NA,NA,"Massbank:AU217803%%CCMSLIB00005777114","2","3284852",NA,NA,NA,NA,NA,NA,NA,42614,"GNPS","Drug",29,"consensus","Alkaloids and derivatives","Morphinans","",301.1677696098
"548.2425","N/A","Positive","[M+H]+","1","CJBJHOAVZSMMDJ","CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N","C27H37N3O7S",NA,NA,"CJBJHOAVZSMMDJ-HEXNFIEUSA-N",NA,NA,NA,"Massbank:AU217904%%CCMSLIB00005776851","2","38096",NA,NA,NA,NA,NA,NA,NA,42527,"GNPS","Drug",21,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",547.235197248
"347.2217","N/A","Positive","[M+H]+","1","OMFXVFTZEKFJBZ","C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO","C21H30O4",NA,NA,"OMFXVFTZEKFJBZ-HJTSIMOOSA-N",NA,NA,NA,"MLS001074095-01!50-22-6%%CCMSLIB00000085263","2","307168",NA,NA,NA,NA,NA,NA,NA,46411,"GNPS","Drug",188,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",346.2143854514
"837.5318","N/A","Positive","[M+H]+","1","RXZBMPWDPOLZGW","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O","C41H76N2O15",NA,NA,"RXZBMPWDPOLZGW-HEWSMUCTSA-N",NA,NA,NA,"Roxithromycin_50eV%%CCMSLIB00005723262","2","12193351.156526",NA,NA,NA,NA,NA,NA,NA,47965,"GNPS","Impurity",90,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",836.5245457815
"359.1853","N/A","Positive","[M+H]+","1","XOFYZVNMUHMLCC","CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO","C21H26O5",NA,NA,"XOFYZVNMUHMLCC-UHFFFAOYSA-N",NA,NA,NA,"MLS002638114-01!53-03-2%%CCMSLIB00000085992","2","176036",NA,NA,NA,NA,NA,NA,NA,46634,"GNPS","Drug",183,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",358.1779999451
"313.1911","N/A","Positive","[M+H]+","1","FSVJFNAIGNNGKK","O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2","C19H24N2O2",NA,NA,"FSVJFNAIGNNGKK-UHFFFAOYSA-N",NA,NA,NA,"MMV002529%%CCMSLIB00004722017","2","131690.737781",NA,NA,NA,NA,NA,NA,NA,46684,"GNPS","Drug",52,"consensus","Organoheterocyclic compounds","Tetrahydroisoquinolines","",312.183754025
"266.1751","N/A","Positive","[M+H]+","1","CEMAWMOMDPGJMB","CC(C)NCC(COc1ccccc1OCC=C)O","C15H23NO3",NA,NA,"CEMAWMOMDPGJMB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU220906%%CCMSLIB00005772259","2","2744072",NA,NA,NA,NA,NA,NA,NA,41010,"GNPS","Drug",21,"consensus","Benzenoids","Phenol ethers","",265.1677696098
"405.2636","N/A","Positive","[M+H]+","1","PCZOHLXUXFIOCF","CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12","C24H36O5",NA,NA,"PCZOHLXUXFIOCF-BXMDZJJMSA-N",NA,NA,NA,"MLS000069585-01!%%CCMSLIB00000084933","2","86860",NA,NA,NA,NA,NA,NA,NA,46301,"GNPS","Impurity",165,"consensus","Organoheterocyclic compounds","Lactones","Delta valerolactones",404.2562502661
"297.1849","N/A","Positive","[M+H]+","1","BFYIZQONLCFLEV","C[C@@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]2CCC1=O","C20H24O2",NA,NA,"BFYIZQONLCFLEV-DAELLWKTSA-N",NA,NA,NA,"EXEMESTANE%%CCMSLIB00000079118","2","547700",NA,NA,NA,NA,NA,NA,NA,46105,"GNPS","Drug",188,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",296.1776060146
"564.3085","N/A","Positive","[M+H]+","1","BIDNLKIUORFRQP","O=C(CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)N2C[C@@H](C[C@H]2C(O)=O)C3CCCCC3","C30H46NO7P",NA,NA,"BIDNLKIUORFRQP-FKDWWROVSA-N",NA,NA,NA,"Massbank:AU224709%%CCMSLIB00005777129","2","26156",NA,NA,NA,NA,NA,NA,NA,42620,"GNPS","Impurity",16,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",563.3011653465
"232.1308","N/A","Positive","[M+H]+","1","DBGIVFWFUFKIQN","CCNC(C)CC1=CC=CC(=C1)C(F)(F)F","C12H16F3N",NA,NA,"DBGIVFWFUFKIQN-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET060005%%CCMSLIB00000578547","2","113261987.4",NA,NA,NA,NA,NA,NA,NA,42789,"GNPS","Drug",11,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",231.1234601188
"408.1254","N/A","Positive","[M+H]+","1","MFFMDFFZMYYVKS","c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N","C16H15F6N5O",NA,NA,"MFFMDFFZMYYVKS-SECBINFHSA-N",NA,NA,NA,"Massbank:AU225703%%CCMSLIB00005777096","2","123812",NA,NA,NA,NA,NA,NA,NA,42606,"GNPS","Impurity",16,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",407.1180553296
"183.0781","N/A","Positive","[M+H]+","1","DQWPFSLDHJDLRL","CCOP(=O)(OCC)OCC","C6H15O4P",NA,NA,"DQWPFSLDHJDLRL-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM883101%%CCMSLIB00000842082","2","760655239.625",NA,NA,NA,NA,NA,NA,NA,42991,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",182.0707714799
"304.202","N/A","Positive","[M+H]+","1","SYOKIDBDQMKNDQ","C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N","C17H25N3O2",NA,NA,"SYOKIDBDQMKNDQ-XWTIBIIYSA-N",NA,NA,NA,"Vildagliptin","2","1547",NA,NA,NA,NA,NA,NA,NA,22185,"MASSBANK_EU","Impurity",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",303.1946530623
"294.1965","N/A","Positive","[M+H]+","1","QXAITBQSYVNQDR","CN(C=NC1=C(C)C=C(C)C=C1)C=NC1=C(C)C=C(C)C=C1","C19H23N3",NA,NA,"QXAITBQSYVNQDR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU302303%%CCMSLIB00005776647","2","18196",NA,NA,NA,NA,NA,NA,NA,42454,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Xylenes",293.1891737539
"253.0309","N/A","Positive","[M+H]+","1","HOKKPVIRMVDYPB","ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1","C10H9ClN4S",NA,NA,"HOKKPVIRMVDYPB-GXDHUFHOSA-N",NA,NA,NA,"Thiacloprid","2","3393",NA,NA,NA,NA,NA,NA,NA,27107,"MASSBANK_EU","Drug",20,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Halopyridines",252.0236207097
"256.0596","N/A","Positive","[M+H]+","1","YWTYJOPNNQFBPC","[O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2","C9H10ClN5O2",NA,NA,"YWTYJOPNNQFBPC-UHFFFAOYSA-N",NA,NA,NA,"MLS001304087-01!Imidacloprid138261-41-3%%CCMSLIB00000085129","2","70088",NA,NA,NA,NA,NA,NA,NA,46364,"GNPS","Drug",171,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",255.0522783012
"216.101","N/A","Positive","[M+H]+","1","MXWJVTOOROXGIU","CCNc1nc(Cl)nc(NC(C)C)n1","C8H14ClN5",NA,NA,"MXWJVTOOROXGIU-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM841401%%CCMSLIB00000841744","2","884565963.75",NA,NA,NA,NA,NA,NA,NA,42876,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Triazines","1,3,5-triazines",215.0937491854
"279.0273","N/A","Positive","[M+H]+","1","PNVJTZOFSHSLTO","COP(=S)(OC)Oc1ccc(SC)c(C)c1","C10H15O3PS2",NA,NA,"PNVJTZOFSHSLTO-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM848001%%CCMSLIB00000841812","2","85474300.339842",NA,NA,NA,NA,NA,NA,NA,42880,"GNPS","Drug",55,"consensus","Organic acids and derivatives","Organic thiophosphoric acids and derivatives","Thiophosphoric acid esters",278.0199982378
"404.1241","N/A","Positive","[M+H]+","1","WFDXOXNFNRHQEC","CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC","C22H17N3O5",NA,NA,"WFDXOXNFNRHQEC-GHRIWEEISA-N",NA,NA,NA,"Azoxystrobin","2","1012",NA,NA,NA,NA,NA,NA,NA,27077,"MASSBANK_EU","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenyl-beta-methoxyacrylates",403.1167966718
"192.1383","N/A","Positive","[M+H]+","1","MMOXZBCLCQITDF","CCN(CC)C(=O)c1cccc(C)c1","C12H17NO",NA,NA,"MMOXZBCLCQITDF-UHFFFAOYSA-N",NA,NA,NA,"""MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3""%%CCMSLIB00000086136","2","143020",NA,NA,NA,NA,NA,NA,NA,46661,"GNPS","Drug",95,"consensus","Benzenoids","Benzene and substituted derivatives","Toluenes",191.130990173
"138.0913","N/A","Positive","[M+H]+","1","DZGWFCGJZKJUFP","C1=CC(=CC=C1CCN)O","C8H11NO",NA,NA,"DZGWFCGJZKJUFP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS036405%%CCMSLIB00000214813","2","1831",NA,NA,NA,NA,NA,NA,NA,47275,"GNPS","Impurity",4,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",137.0840399804
"295.1288","N/A","Positive","[M+H]+","1","IAOZJIPTCAWIRG","C(C[C@@H](C(N[C@H](C(OC)=O)CC1=CC=CC=C1)=O)N)(O)=O","C14H18N2O5",NA,NA,"IAOZJIPTCAWIRG-QWRGUYRKSA-N",NA,NA,NA,"Aspartame%%CCMSLIB00000078403","2","361980",NA,NA,NA,NA,NA,NA,NA,45857,"GNPS","Drug",153,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",294.1215476987
"136.1121","N/A","Positive","[M+H]+","1","LRTFPLFDLJYEKT","CC(C)C1=CC=C(N)C=C1","C9H13N",NA,NA,"LRTFPLFDLJYEKT-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM882201%%CCMSLIB00000842072","2","45651896.257812",NA,NA,NA,NA,NA,NA,NA,42987,"GNPS","Drug",12,"consensus","Benzenoids","Benzene and substituted derivatives","Cumenes",135.1047754225
"229.1223","N/A","Positive","[M+H]+","1","IISBACLAFKSPIT","CC(C)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2","C15H16O2",NA,NA,"IISBACLAFKSPIT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EA016314%%CCMSLIB00000207173","2","15557.6",NA,NA,NA,NA,NA,NA,NA,29774,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",228.1150057578
"256.0209","N/A","Positive","[M+H]+","1","JNMRHUJNCSQMMB","C1(C=CC(=CC=1)N)S(=O)(=O)NC2SC=CN=2","C9H9N3O2S2",NA,NA,"JNMRHUJNCSQMMB-UHFFFAOYSA-N",NA,NA,NA,"Sulfathiazole%%CCMSLIB00000078578","2","243012",NA,NA,NA,NA,NA,NA,NA,45923,"GNPS","Drug",141,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",255.0135939287
"734.4685","N/A","Positive","[M+H]+","1","ULGZDMOVFRHVEP","C1[C@H](C([C@@H]([C@@H](O)[C@@]([C@H](OC([C@@H]([C@H]([C@@H]([C@@H](O[C@@H]2[C@@H]([C@@H](CC(C)O2)N(C)C)O)[C@@]1(C)O)C)O[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(OC)C)C)=O)CC)(O)C)C)=O)C","C37H67NO13",NA,NA,"ULGZDMOVFRHVEP-IKHZKFQISA-N",NA,NA,NA,"Erythromycin%%CCMSLIB00000078217","2","1679768",NA,NA,NA,NA,NA,NA,NA,45753,"GNPS","Impurity",180,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",733.4612172432
"291.1452","N/A","Positive","[M+H]+","1","IEDVJHCEMCRBQM","COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC","C14H18N4O3",NA,NA,"IEDVJHCEMCRBQM-UHFFFAOYSA-N",NA,NA,NA,"MLS001201740-01!%%CCMSLIB00000085074","2","814060",NA,NA,NA,NA,NA,NA,NA,46350,"GNPS","Drug",191,"consensus","Benzenoids","Phenol ethers","Anisoles",290.1378664649
"231.1016","N/A","Positive","[M+H]+","1","CMWTZPSULFXXJA","COC1=CC=C2C=C(C=CC2=C1)C(C)C(O)=O","C14H14O3",NA,NA,"CMWTZPSULFXXJA-UHFFFAOYSA-N",NA,NA,NA,"NCGC00021127-04!NAPROXEN%%CCMSLIB00000078683","2","76368",NA,NA,NA,NA,NA,NA,NA,45950,"GNPS","Impurity",142,"consensus","Benzenoids","Naphthalenes","",230.0942703157
"207.138","N/A","Positive","[M+H]+","1","HEFNNWSXXWATRW","CC(C)CC1=CC=C(C=C1)C(C)C(=O)O","C13H18O2",NA,NA,"HEFNNWSXXWATRW-UHFFFAOYSA-N",NA,NA,NA,"Ibuprofen%%CCMSLIB00000424946","2","7016",NA,NA,NA,NA,NA,NA,NA,44268,"GNPS","Drug",19,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",206.130655822
"362.1154","N/A","Positive","[M+H]+","1","IIBYAHWJQTYFKB","CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O","C19H20ClNO4",NA,NA,"IIBYAHWJQTYFKB-UHFFFAOYSA-N",NA,NA,NA,"MLS001148205-01!41859-67-0%%CCMSLIB00000084955","2","268772",NA,NA,NA,NA,NA,NA,NA,46307,"GNPS","Drug",123,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxyacetic acid derivatives",361.1080618456
"229.0859","N/A","Positive","[M+H]+","1","DXGLGDHPHMLXJC","COc1ccc(C(=O)c2ccccc2)c(O)c1","C14H12O3",NA,NA,"DXGLGDHPHMLXJC-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM862902%%CCMSLIB00000841947","2","241634930.773436",NA,NA,NA,NA,NA,NA,NA,42953,"GNPS","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",228.0786202515
"195.0877","N/A","Positive","[M+H]+","1","RYYVLZVUVIJVGH","CN1C=NC2=C1C(=O)N(C(=O)N2C)C","C8H10N4O2",NA,NA,"RYYVLZVUVIJVGH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS004506%%CCMSLIB00000212526","2","1653",NA,NA,NA,NA,NA,NA,NA,46768,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",194.080351586
"242.1434","N/A","Positive","[M+H]+","1","IROINLKCQGIITA","CCNc1nc(NC(C)(C)C)nc(SC)n1","C10H19N5S",NA,NA,"IROINLKCQGIITA-UHFFFAOYSA-N",NA,NA,NA,"MLS001066371-01!Terbutryn886-50-0%%CCMSLIB00000084989","2","653128",NA,NA,NA,NA,NA,NA,NA,46322,"GNPS","Drug",152,"consensus","Organoheterocyclic compounds","Triazines","1,3,5-triazines",241.1360923259
"307.1113","N/A","Positive","[M+H]+","1","RFHAOTPXVQNOHP","OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F","C13H12F2N6O",NA,NA,"RFHAOTPXVQNOHP-UHFFFAOYSA-N",NA,NA,NA,"MLS001165780-01!Fluconazole86386-73-4%%CCMSLIB00000085015","2","220216",NA,NA,NA,NA,NA,NA,NA,46330,"GNPS","Drug",143,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",306.1040414385
"189.1022","N/A","Positive","[M+H]+","1","VEQOALNAAJBPNY","CN1N(C(=O)C=C1C)c1ccccc1","C11H12N2O",NA,NA,"VEQOALNAAJBPNY-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM854601%%CCMSLIB00000841878","2","540698446.03125",NA,NA,NA,NA,NA,NA,NA,42915,"GNPS","Impurity",40,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",188.0949390177
"384.0824","N/A","Positive","[M+H]+","1","IQPSEEYGBUAQFF","COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC","C16H15F2N3O4S",NA,NA,"IQPSEEYGBUAQFF-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM833601%%CCMSLIB00000841677","2","21399937.816408",NA,NA,NA,NA,NA,NA,NA,42871,"GNPS","Impurity",22,"consensus","Organoheterocyclic compounds","Benzimidazoles","Sulfinylbenzimidazoles",383.0751090755
"209.0267","N/A","Positive","[M+H]+","1","KVBGVZZKJNLNJU","OS(C1=CC2=C(C=CC=C2)C=C1)(=O)=O","C10H8O3S",NA,NA,"KVBGVZZKJNLNJU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EA065314%%CCMSLIB00000208631","2","512641.9",NA,NA,NA,NA,NA,NA,NA,30268,"GNPS","Drug",4,"consensus","Benzenoids","Naphthalenes","Naphthalene sulfonic acids and derivatives",208.0193908131
"425.1871","N/A","Positive","[M+H]+","1","KDLRVYVGXIQJDK","CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O","C18H33ClN2O5S",NA,NA,"KDLRVYVGXIQJDK-UHFFFAOYSA-N",NA,NA,NA,"MLS001183714-01!Clindamycin%%CCMSLIB00000085464","2","841216",NA,NA,NA,NA,NA,NA,NA,46476,"GNPS","Impurity",137,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",424.1798465802
"232.1444","N/A","Positive","[M+H]+","1","RMMXTBMQSGEXHJ","N1(N(C(C(=C1C)N(C)C)=O)C2C=CC=CC=2)C","C13H17N3O",NA,NA,"RMMXTBMQSGEXHJ-UHFFFAOYSA-N",NA,NA,NA,"Amidopyrine%%CCMSLIB00000078610","2","38028",NA,NA,NA,NA,NA,NA,NA,45931,"GNPS","Impurity",78,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",231.1371381834
"131.0251","N/A","Positive","[M+H]+","1","GHASVSINZRGABV","FC1=CNC(=O)NC1=O","C4H3FN2O2",NA,NA,"GHASVSINZRGABV-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EA256614%%CCMSLIB00000209651","2","575504.3626",NA,NA,NA,NA,NA,NA,NA,30404,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",130.0178315509
"261.0321","N/A","Positive","[M+H]+","1","CMSMOCZEIVJLDB","C1COP(NC1)(=O)N(CCCl)CCCl","C7H15Cl2N2O2P",NA,NA,"CMSMOCZEIVJLDB-UHFFFAOYSA-N",NA,NA,NA,"Clafen%%CCMSLIB00000078053","2","201060",NA,NA,NA,NA,NA,NA,NA,45671,"GNPS","Drug",165,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Nitrogen mustard compounds",260.0247956661
"331.015","N/A","Positive","[M+H]+","1","ZZUFCTLCJUWOSV","NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl","C12H11ClN2O5S",NA,NA,"ZZUFCTLCJUWOSV-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM850104%%CCMSLIB00000841833","2","1489198.200438",NA,NA,NA,NA,NA,NA,NA,42890,"GNPS","Drug",16,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",330.007695874
"297.9718","N/A","Positive","[M+H]+","1","JZUFKLXOESDKRF","NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1","C7H8ClN3O4S2",NA,NA,"JZUFKLXOESDKRF-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01928-1864%%CCMSLIB00000426330","2","1213.826",NA,NA,NA,NA,NA,NA,NA,43819,"GNPS","Drug",30,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",296.9644508508
"269.1051","N/A","Positive","[M+H]+","1","YHXISWVBGDMDLQ","Clc1ccc(cc1)C(=O)NCCN2CCOCC2","C13H17ClN2O2",NA,NA,"YHXISWVBGDMDLQ-UHFFFAOYSA-N",NA,NA,NA,"MLS001240195-01!4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide%%CCMSLIB00000085718","2","710748",NA,NA,NA,NA,NA,NA,NA,46552,"GNPS","Drug",139,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",268.0978315103
"609.2807","N/A","Positive","[M+H]+","1","QEVHRUUCFGRFIF","CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6","C33H40N2O9",NA,NA,"QEVHRUUCFGRFIF-MDEJGZGSSA-N",NA,NA,NA,"MLS002154046-01!50-55-5%%CCMSLIB00000084857","2","1842688",NA,NA,NA,NA,NA,NA,NA,46287,"GNPS","Drug",196,"consensus","Alkaloids and derivatives","Yohimbine alkaloids","",608.2733568933
"261.0321","N/A","Positive","[M+H]+","1","HOMGKSMUEGBAAB","ClCCNP1(=O)OCCCN1CCCl","C7H15Cl2N2O2P",NA,NA,"HOMGKSMUEGBAAB-UHFFFAOYSA-N",NA,NA,NA,"MLS002154021-01!Ifosfamide3778-73-2%%CCMSLIB00000085950","2","103092",NA,NA,NA,NA,NA,NA,NA,46620,"GNPS","Drug",144,"consensus","Organoheterocyclic compounds","Oxazaphosphinanes","Isofamides",260.0247956661
"293.1051","N/A","Positive","[M+H]+","1","OWEGWHBOCFMBLP","CC(C)(C)C(=O)C(N1C=CN=C1)Oc1ccc(Cl)cc1","C15H17ClN2O2",NA,NA,"OWEGWHBOCFMBLP-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM818301%%CCMSLIB00000841578","2","404134233.125",NA,NA,NA,NA,NA,NA,NA,42851,"GNPS","Drug",34,"consensus","Benzenoids","Phenol ethers","",292.0978315103
"287.0582","N/A","Positive","[M+H]+","1","ADIMAYPTOBDMTL","C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O","C15H11ClN2O2",NA,NA,"ADIMAYPTOBDMTL-UHFFFAOYSA-N",NA,NA,NA,"Oxazepam%%CCMSLIB00004722171","2","244325.131103",NA,NA,NA,NA,NA,NA,NA,44321,"GNPS","Impurity",43,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",286.0508813177
"166.1226","N/A","Positive","[M+H]+","1","KWGRBVOPPLSCSI","CN[C@H](C)[C@H](O)c1ccccc1","C10H15NO",NA,NA,"KWGRBVOPPLSCSI-SCZZXKLOSA-N",NA,NA,NA,"""MLS000069657-01!(1R,2R)-(-)-PSEUDOEPHEDRINE""%%CCMSLIB00000085937","2","11148",NA,NA,NA,NA,NA,NA,NA,46617,"GNPS","Drug",44,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",165.1153401088
"425.153","N/A","Positive","[M+H]+","1","OROAFUQRIXKEMV","CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O","C23H24N2O4S",NA,NA,"OROAFUQRIXKEMV-PDGQHHTCSA-N",NA,NA,NA,"Massbank:EA277614%%CCMSLIB00000210910","2","605323.3",NA,NA,NA,NA,NA,NA,NA,30675,"GNPS","Drug",17,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",424.1456539592
"361.201","N/A","Positive","[M+H]+","1","OIGNJSKKLXVSLS","CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO","C21H28O5",NA,NA,"OIGNJSKKLXVSLS-UHFFFAOYSA-N",NA,NA,NA,"MLS002638110-01!PREDNISOLONE50-24-8%%CCMSLIB00000086041","2","305252",NA,NA,NA,NA,NA,NA,NA,46642,"GNPS","Impurity",186,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",360.1936500093
"202.2165","N/A","Positive","[M+H]+","1","ZRKZFNZPJKEWPC","CCCCCCCCCC[N+](C)(C)[O-]","C12H27NO",NA,NA,"ZRKZFNZPJKEWPC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU068404%%CCMSLIB00005766570","2","32564553.771484",NA,NA,NA,NA,NA,NA,NA,39794,"GNPS","Drug",12,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Aminoxides",201.209240494
"482.1756","N/A","Positive","[M+H]+","1","BPRHUIZQVSMCRT","c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C","C22H28FN3O6S",NA,NA,"BPRHUIZQVSMCRT-YXWZHEERSA-N",NA,NA,NA,"Massbank:EA280214%%CCMSLIB00000211158","2","639068.2",NA,NA,NA,NA,NA,NA,NA,30730,"GNPS","Impurity",34,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",481.168260537
"240.115","N/A","Positive","[M+H]+","1","SNPPWIUOZRMYNY","CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1","C13H18ClNO",NA,NA,"SNPPWIUOZRMYNY-UHFFFAOYSA-N",NA,NA,NA,"Amfebutamone%%CCMSLIB00000078995","2","38876",NA,NA,NA,NA,NA,NA,NA,46030,"GNPS","Drug",59,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",239.1076679151
"321.1333","N/A","Positive","[M+H]+","1","HPNSFSBZBAHARI","COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O","C17H20O6",NA,NA,"HPNSFSBZBAHARI-WTKPLQERSA-N",NA,NA,NA,"MLS001074701-01!(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic%%CCMSLIB00000079956","2","153940",NA,NA,NA,NA,NA,NA,NA,46225,"GNPS","Impurity",142,"consensus","Organoheterocyclic compounds","Isocoumarans","Isobenzofuranones",320.1259643746
"197.084","N/A","Positive","[M+H]+","1","VHFVKMTVMIZMIK","Clc1cccc(c1)N1CCNCC1","C10H13ClN2",NA,NA,"VHFVKMTVMIZMIK-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET130005%%CCMSLIB00000578762","2","37324625",NA,NA,NA,NA,NA,NA,NA,42804,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",196.0767021377
"342.17","N/A","Positive","[M+H]+","1","DQCKKXVULJGBQN","[H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1","C20H23NO4",NA,NA,"DQCKKXVULJGBQN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771542","2","95102.186218",NA,NA,NA,NA,NA,NA,NA,40915,"GNPS","Drug",129,"consensus","Benzenoids","Phenanthrenes and derivatives","",341.1626842319
"343.0399","N/A","Positive","[M+H]+","1","WYEMLYFITZORAB","Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl","C18H12Cl2N2O",NA,NA,"WYEMLYFITZORAB-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM843603%%CCMSLIB00000841766","2","163366949.675782",NA,NA,NA,NA,NA,NA,NA,42877,"GNPS","Drug",31,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",342.0326444377
"274.2529","N/A","Positive","[M+H]+","1","MGNFYQILYYYUBS","CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C","C19H31N",NA,NA,"MGNFYQILYYYUBS-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM846103%%CCMSLIB00000841793","2","1333390343.375",NA,NA,NA,NA,NA,NA,NA,42878,"GNPS","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",273.2456260003
"314.9853","N/A","Positive","[M+H]+","1","ICUTUKXCWQYESQ","ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1","C13H9Cl3N2O",NA,NA,"ICUTUKXCWQYESQ-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM880703%%CCMSLIB00000842057","2","91603526.328125",NA,NA,NA,NA,NA,NA,NA,42985,"GNPS","Drug",12,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",313.9780220514
"192.0768","N/A","Positive","[M+H]+","1","TWFZGCMQGLPBSX","COC(=O)NC1=NC2=CC=CC=C2N1","C9H9N3O2",NA,NA,"TWFZGCMQGLPBSX-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM879201%%CCMSLIB00000842042","2","271023320.375",NA,NA,NA,NA,NA,NA,NA,42981,"GNPS","Impurity",5,"consensus","Organoheterocyclic compounds","Benzimidazoles","2-benzimidazolylcarbamic acid esters",191.0694525487
"804.4893","N/A","Positive","[M+H]+","1","QJJXYPPXXYFBGM","CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC","C44H69NO12",NA,NA,"QJJXYPPXXYFBGM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ280704%%CCMSLIB00005736390","2","4423854.496031",NA,NA,NA,NA,NA,NA,NA,35018,"GNPS","Impurity",199,"consensus","Phenylpropanoids and polyketides","Macrolide lactams","",803.4819526853
"374.1135","N/A","Positive","[M+H]+","1","BOFQWVMAQOTZIW","C1=CC(=CC=C1C(O)=O)N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O","C21H15N3O4",NA,NA,"BOFQWVMAQOTZIW-UHFFFAOYSA-N",NA,NA,NA,"Deferasirox%%CCMSLIB00000078246","2","935800",NA,NA,NA,NA,NA,NA,NA,45773,"GNPS","Drug",87,"consensus","Organoheterocyclic compounds","Azoles","Triazoles",373.1062319855
"258.1084","N/A","Positive","[M+H]+","1","BNQDCRGUHNALGH","O=C(NNCc1c(O)c(O)c(O)cc1)C(N)CO","C10H15N3O5",NA,NA,"BNQDCRGUHNALGH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ285304%%CCMSLIB00005736684","2","5356094.375001",NA,NA,NA,NA,NA,NA,NA,35075,"GNPS","Drug",15,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",257.1011466076
"245.088","N/A","Positive","[M+H]+","1","IWUCXVSUMQZMFG","c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N","C8H12N4O5",NA,NA,"IWUCXVSUMQZMFG-AFCXAGJDSA-N",NA,NA,NA,"Massbank:EQ286005%%CCMSLIB00005736747","2","3652490.78613",NA,NA,NA,NA,NA,NA,NA,35094,"GNPS","Impurity",20,"consensus","Nucleosides, nucleotides, and analogues","Triazole ribonucleosides and ribonucleotides","",244.0807455165
"241.1699","N/A","Positive","[M+H]+","1","IJHNSHDBIRRJRN","CN(C)CCC(c1ccccc1)c1ccccn1","C16H20N2",NA,NA,"IJHNSHDBIRRJRN-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET150005%%CCMSLIB00000578844","2","103883098",NA,NA,NA,NA,NA,NA,NA,42808,"GNPS","Impurity",15,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pheniramines",240.1626246524
"163.123","N/A","Positive","[M+H]+","1","SNICXCGAKADSCV","CN1CCCC1C2=CN=CC=C2","C10H14N2",NA,NA,"SNICXCGAKADSCV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS013604%%CCMSLIB00000213013","2","4198",NA,NA,NA,NA,NA,NA,NA,46877,"GNPS","Drug",25,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyrrolidinylpyridines",162.1156744598
"260.1757","N/A","Positive","[M+H]+","1","INDBQLZJXZLFIT","COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1","C15H21N3O",NA,NA,"INDBQLZJXZLFIT-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET160005%%CCMSLIB00000578854","2","9686243",NA,NA,NA,NA,NA,NA,NA,42813,"GNPS","Drug",29,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",259.1684383118
"180.1383","N/A","Positive","[M+H]+","1","VLPIATFUUWWMKC","CC(N)COc1c(C)cccc1C","C11H17NO",NA,NA,"VLPIATFUUWWMKC-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET090005%%CCMSLIB00000578621","2","13893606.5969",NA,NA,NA,NA,NA,NA,NA,42796,"GNPS","Drug",18,"consensus","Benzenoids","Phenol ethers","",179.130990173
"326.2326","N/A","Positive","[M+H]+","1","VHYCDWMUTMEGQY","CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1","C18H31NO4",NA,NA,"VHYCDWMUTMEGQY-UHFFFAOYSA-N",NA,NA,NA,"BISOPROLOL%%CCMSLIB00000079009","2","242732",NA,NA,NA,NA,NA,NA,NA,46040,"GNPS","Drug",145,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",325.2252844887
"380.2544","N/A","Positive","[M+H]+","1","JOATXPAWOHTVSZ","CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C","C20H33N3O4",NA,NA,"JOATXPAWOHTVSZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ301505%%CCMSLIB00005735885","2","324696156.8125",NA,NA,NA,NA,NA,NA,NA,34913,"GNPS","Drug",33,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",379.2470825633
"271.1805","N/A","Positive","[M+H]+","1","HCFDWZZGGLSKEP","CN(C)CCOC(C)(c1ccccc1)c2ccccn2","C17H22N2O",NA,NA,"HCFDWZZGGLSKEP-UHFFFAOYSA-N",NA,NA,NA,"Doxylamine%%CCMSLIB00000079106","2","638420",NA,NA,NA,NA,NA,NA,NA,46098,"GNPS","Drug",36,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",270.1731893387
"282.0736","N/A","Positive","[M+H]+","1","LPEPZBJOKDYZAD","OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F","C14H10F3NO2",NA,NA,"LPEPZBJOKDYZAD-UHFFFAOYSA-N",NA,NA,NA,"MLS001148610-01!530-78-9%%CCMSLIB00000085954","2","1315412",NA,NA,NA,NA,NA,NA,NA,46621,"GNPS","Drug",194,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",281.0663391704
"271.0997","N/A","Positive","[M+H]+","1","YLCXGBZIZBEVPZ","CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3","C16H15ClN2",NA,NA,"YLCXGBZIZBEVPZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ302205%%CCMSLIB00005735981","2","871650038.53125",NA,NA,NA,NA,NA,NA,NA,34937,"GNPS","Drug",83,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",270.0923522019
"358.2377","N/A","Positive","[M+H]+","1","XIQVNETUBQGFHX","CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O","C22H31NO3",NA,NA,"XIQVNETUBQGFHX-UHFFFAOYSA-N",NA,NA,NA,"Oxybutynine","2","5491",NA,NA,NA,NA,NA,NA,NA,27463,"MASSBANK_EU","Drug",43,"consensus","Benzenoids","Benzene and substituted derivatives","",357.2303698666
"369.2384","N/A","Positive","[M+H]+","1","IPVQLZZIHOAWMC","CCC[C@H](N[C@@H](C)C(=O)N1[C@@H](C[C@@H]2CCCC[C@@H]21)C(=O)O)C(=O)OCC","C19H32N2O5",NA,NA,"IPVQLZZIHOAWMC-QXKUPLGCSA-N",NA,NA,NA,"MLS002154153-01!Perindopril82834-16-0%%CCMSLIB00000085419","2","600176",NA,NA,NA,NA,NA,NA,NA,46464,"GNPS","Impurity",131,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",368.2310981481
"329.153","N/A","Positive","[M+H]+","1","JTVPZMFULRWINT","CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C","C15H24N2O4S",NA,NA,"JTVPZMFULRWINT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU227804%%CCMSLIB00005776025","2","4287384",NA,NA,NA,NA,NA,NA,NA,42249,"GNPS","Drug",20,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonyl compounds",328.1456539592
"264.0608","N/A","Positive","[M+H]+","1","PHWBOXQYWZNQIN","Clc1ccccc1CN2CCc3sccc3C2","C14H14ClNS",NA,NA,"PHWBOXQYWZNQIN-UHFFFAOYSA-N",NA,NA,NA,"Ticlopidine%%CCMSLIB00000079262","2","661036",NA,NA,NA,NA,NA,NA,NA,46185,"GNPS","Drug",129,"consensus","Organoheterocyclic compounds","Thienopyridines","",263.0535238546
"245.2012","N/A","Positive","[M+H]+","1","HUCJFAOMUPXHDK","CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C","C16H24N2",NA,NA,"HUCJFAOMUPXHDK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ303104%%CCMSLIB00005735671","2","1986444636.125",NA,NA,NA,NA,NA,NA,NA,34867,"GNPS","Drug",25,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",244.1939247808
"362.0038","N/A","Positive","[M+H]+","1","NUFNQYOELLVIPL","Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F","C14H7ClF3NO5",NA,NA,"NUFNQYOELLVIPL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ303204%%CCMSLIB00005734536","2","493926.999025",NA,NA,NA,NA,NA,NA,NA,34605,"GNPS","Drug",48,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",360.9964606504
"202.0863","N/A","Positive","[M+H]+","1","CVXBEEMKQHEXEN","CNC(=O)Oc1cccc2ccccc12","C12H11NO2",NA,NA,"CVXBEEMKQHEXEN-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM848601%%CCMSLIB00000841819","2","103676443.453125",NA,NA,NA,NA,NA,NA,NA,42881,"GNPS","Drug",9,"consensus","Benzenoids","Naphthalenes","",201.0789546025
"220.9532","N/A","Positive","[M+H]+","1","OEBRKCOSUFCWJD","COP(=O)(OC)OC=C(Cl)Cl","C4H7Cl2O4P",NA,NA,"OEBRKCOSUFCWJD-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM847202%%CCMSLIB00000841804","2","45929151.052732",NA,NA,NA,NA,NA,NA,NA,42879,"GNPS","Drug",15,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",219.9458766431
"375.1339","N/A","Positive","[M+H]+","1","PCCSBWNGDMYFCW","O=C2OC(C(=O)N2Nc1ccccc1)(c4ccc(Oc3ccccc3)cc4)C","C22H18N2O4",NA,NA,"PCCSBWNGDMYFCW-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ304902%%CCMSLIB00005736538","2","213752.497925",NA,NA,NA,NA,NA,NA,NA,35049,"GNPS","Drug",21,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",374.1266330766
"297.1849","N/A","Positive","[M+H]+","1","BFPYWIDHMRZLRN","Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C","C20H24O2",NA,NA,"BFPYWIDHMRZLRN-UHFFFAOYSA-N",NA,NA,NA,"17a-Ethynylestradiol","2","4224",NA,NA,NA,NA,NA,NA,NA,22131,"MASSBANK_EU","Impurity",93,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",296.1776060146
"129.0102","N/A","Positive","[M+H]+","1","WXNZTHHGJRFXKQ","Oc1ccc(Cl)cc1","C6H5ClO",NA,NA,"WXNZTHHGJRFXKQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ306605%%CCMSLIB00005736183","2","35758.500243",NA,NA,NA,NA,NA,NA,NA,34983,"GNPS","Drug",13,"consensus","Benzenoids","Phenols","Halophenols",128.0028684926
"308.1856","N/A","Positive","[M+H]+","1","OWYLAEYXIQKAOL","COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1","C17H25NO4",NA,NA,"OWYLAEYXIQKAOL-UHFFFAOYSA-N",NA,NA,NA,"Buflomedil%%CCMSLIB00000079034","2","59772",NA,NA,NA,NA,NA,NA,NA,46057,"GNPS","Drug",120,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",307.1783342961
"368.0466","N/A","Positive","[M+H]+","1","QYIYFLOTGYLRGG","N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3","C15H14ClN3O4S",NA,NA,"QYIYFLOTGYLRGG-GPCCPHFNSA-N",NA,NA,NA,"""(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic%%CCMSLIB00000079052","2","49800",NA,NA,NA,NA,NA,NA,NA,46068,"GNPS","Impurity",143,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",367.0393303534
"323.0196","N/A","Positive","[M+H]+","1","WIIZWVCIJKGZOK","OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-]","C11H12Cl2N2O5",NA,NA,"WIIZWVCIJKGZOK-RKDXNWHRSA-N",NA,NA,NA,"MLS001055372-01!%%CCMSLIB00000079503","2","31356",NA,NA,NA,NA,NA,NA,NA,46205,"GNPS","Drug",134,"consensus","Benzenoids","Benzene and substituted derivatives","Nitrobenzenes",322.0123029261
"251.1642","N/A","Positive","[M+H]+","1","HEMJJKBWTPKOJG","CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1","C15H22O3",NA,NA,"HEMJJKBWTPKOJG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU269102%%CCMSLIB00005774143","2","15588",NA,NA,NA,NA,NA,NA,NA,41627,"GNPS","Drug",7,"consensus","Benzenoids","Phenol ethers","",250.1568705725
"310.2013","N/A","Positive","[M+H]+","1","VWPOSFSPZNDTMJ","CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12","C17H27NO4",NA,NA,"VWPOSFSPZNDTMJ-UCWKZMIHSA-N",NA,NA,NA,"MLS001148087-01!%%CCMSLIB00000085589","2","803072",NA,NA,NA,NA,NA,NA,NA,46510,"GNPS","Drug",171,"consensus","Benzenoids","Tetralins","",309.1939843603
"362.1511","N/A","Positive","[M+H]+","1","GSDSWSVVBLHKDQ","C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O","C18H20FN3O4",NA,NA,"GSDSWSVVBLHKDQ-JTQLQIEISA-N",NA,NA,NA,"MMV687798%%CCMSLIB00004722092","2","400156.807643",NA,NA,NA,NA,NA,NA,NA,46693,"GNPS","Drug",89,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",361.143760346
"391.0862","N/A","Positive","[M+H]+","1","RLLPVAHGXHCWKJ","Cl/C(Cl)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C","C21H20Cl2O3",NA,NA,"RLLPVAHGXHCWKJ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ307405%%CCMSLIB00005736733","2","11016274.763671",NA,NA,NA,NA,NA,NA,NA,35090,"GNPS","Drug",46,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",390.0789259283
"304.1404","N/A","Positive","[M+H]+","1","JOHZPMXAZQZXHR","O=C(O)\C2=C\N(c1nc(ncc1C2=O)N3CCNCC3)CC","C14H17N5O3",NA,NA,"JOHZPMXAZQZXHR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ307503%%CCMSLIB00005735822","2","215570253.953125",NA,NA,NA,NA,NA,NA,NA,34895,"GNPS","Drug",26,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",303.133115438
"143.0815","N/A","Positive","[M+H]+","1","GMZVRMREEHBGGF","O=C1N(CC(=O)N)CCC1","C6H10N2O2",NA,NA,"GMZVRMREEHBGGF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ307602%%CCMSLIB00005734673","2","38716068.867188",NA,NA,NA,NA,NA,NA,NA,34636,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",142.0742035756
"843.5213","N/A","Positive","[M+H]+","1","ACTOXUHEUCPTEW","O=CC[C@@H]4[C@H](OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C2O)C)[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC3OC(C)C(N(C)C)CC3)[C@H](C)C4","C43H74N2O14",NA,NA,"ACTOXUHEUCPTEW-JMRHEKERSA-N",NA,NA,NA,"Massbank:EQ307705%%CCMSLIB00005736109","2","93872.601135",NA,NA,NA,NA,NA,NA,NA,34968,"GNPS","Drug",17,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",842.5139810952
"321.1357","N/A","Positive","[M+H]+","1","IDYZIJYBMGIQMJ","CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3","C15H17FN4O3",NA,NA,"IDYZIJYBMGIQMJ-UHFFFAOYSA-N",NA,NA,NA,"MLS000069645-01!ENOXACIN%%CCMSLIB00000085947","2","415440",NA,NA,NA,NA,NA,NA,NA,46619,"GNPS","Drug",187,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Naphthyridines",320.1284446328
"366.1118","N/A","Positive","[M+H]+","1","LSQZJLSUYDQPKJ","[C@H]1(C(N2[C@]1(SC([C@@H]2C(=O)O)(C)C)[H])=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N","C16H19N3O5S",NA,NA,"LSQZJLSUYDQPKJ-PUHVVEEASA-N",NA,NA,NA,"Amoxicillin%%CCMSLIB00000078536","2","683044",NA,NA,NA,NA,NA,NA,NA,45909,"GNPS","Impurity",179,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",365.104517426
"391.1936","N/A","Positive","[M+H]+","1","OCJYIGYOJCODJL","Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4cccc(c4)C","C25H27ClN2",NA,NA,"OCJYIGYOJCODJL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ308403%%CCMSLIB00005736497","2","567908050.5",NA,NA,NA,NA,NA,NA,NA,35043,"GNPS","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",390.1862525871
"289.2162","N/A","Positive","[M+H]+","1","FMGSKLZLMKYGDP","C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]2CCC1=O","C19H28O2",NA,NA,"FMGSKLZLMKYGDP-USOAJAOKSA-N",NA,NA,NA,"MLS001333231-01!DEHYDROEPIANDROSTERONE53-43-0%%CCMSLIB00000084942","2","53988",NA,NA,NA,NA,NA,NA,NA,46304,"GNPS","Drug",170,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",288.208906143
"318.0018","N/A","Positive","[M+H]+","1","LMNZTLDVJIUSHT","COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O","C11H12NO4PS2",NA,NA,"LMNZTLDVJIUSHT-UHFFFAOYSA-N",NA,NA,NA,"MLS001074294-01!Fosmet732-11-6%%CCMSLIB00000085901","2","52564",NA,NA,NA,NA,NA,NA,NA,46606,"GNPS","Drug",151,"consensus","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",316.9945117688
"288.0856","N/A","Positive","[M+H]+","1","SGOIRFVFHAKUTI","O=P(O)(O)CO[C@H](C)Cn1c2ncnc(c2nc1)N","C9H14N5O4P",NA,NA,"SGOIRFVFHAKUTI-ZCFIWIBFSA-N",NA,NA,NA,"Massbank:EQ310503%%CCMSLIB00005736014","2","110407032.429688",NA,NA,NA,NA,NA,NA,NA,34946,"GNPS","Drug",30,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",287.0783164738
"248.05","N/A","Positive","[M+H]+","1","XQSPYNMVSIKCOC","FC=1\C(=N/C(=O)N(C=1)[C@H]2O[C@H](SC2)CO)\N","C8H10FN3O3S",NA,NA,"XQSPYNMVSIKCOC-NTSWFWBYSA-N",NA,NA,NA,"Massbank:EQ310601%%CCMSLIB00005736330","2","77354244.710938",NA,NA,NA,NA,NA,NA,NA,35008,"GNPS","Impurity",5,"consensus","Nucleosides, nucleotides, and analogues","Nucleoside and nucleotide analogues","3'-thia pyrimidine nucleosides",247.0426660929
"130.0411","N/A","Positive","[M+H]+","1","XRECTZIEBJDKEO","FC=1\C=N/C(=O)NC=1N","C4H4FN3O",NA,NA,"XRECTZIEBJDKEO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ312104%%CCMSLIB00005734801","2","7736204.109375",NA,NA,NA,NA,NA,NA,NA,34671,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",129.0338159661
"552.4007","N/A","Positive","[M+H]+","1","UXOWGYHJODZGMF","COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1","C30H53N3O6",NA,NA,"UXOWGYHJODZGMF-QORCZRPOSA-N",NA,NA,NA,"Massbank:EQ312305%%CCMSLIB00005734504","2","1306956.289063",NA,NA,NA,NA,NA,NA,NA,34597,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",551.3934124495
"222.1125","N/A","Positive","[M+H]+","1","IMWZZHHPURKASS","CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1","C12H15NO3",NA,NA,"IMWZZHHPURKASS-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ312705%%CCMSLIB00005735085","2","13887465.328125",NA,NA,NA,NA,NA,NA,NA,34742,"GNPS","Drug",20,"consensus","Benzenoids","Phenol ethers","",221.105169353
"308.1104","N/A","Positive","[M+H]+","1","FUSNMLFNXJSCDI","C1(N(C(OC2=CC=C3C(=C2)C=CC=C3)=S)C)=CC(=CC=C1)C","C19H17NOS",NA,NA,"FUSNMLFNXJSCDI-UHFFFAOYSA-N",NA,NA,NA,"Tolnaftate%%CCMSLIB00000078410","2","210412",NA,NA,NA,NA,NA,NA,NA,45861,"GNPS","Drug",161,"consensus","Benzenoids","Naphthalenes","",307.103060863
"237.0982","N/A","Positive","[M+H]+","1","BXZVVICBKDXVGW","O=C3/N=C\Nc1c3ncn1[C@@H]2O[C@@H](CC2)CO","C10H12N4O3",NA,NA,"BXZVVICBKDXVGW-NKWVEPMBSA-N",NA,NA,NA,"Massbank:EQ313501%%CCMSLIB00005736580","2","5987985.500001",NA,NA,NA,NA,NA,NA,NA,35057,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","Purine 2',3'-dideoxyribonucleosides",236.0909162723
"370.0832","N/A","Positive","[M+H]+","1","MJIHNNLFOKEZEW","C1=CC=C2C(=C1)N=C(N2)S(CC3=NC=CC(=C3C)OCC(F)(F)F)=O","C16H14F3N3O2S",NA,NA,"MJIHNNLFOKEZEW-UHFFFAOYSA-N",NA,NA,NA,"Lansoprazole%%CCMSLIB00000078114","2","1589332",NA,NA,NA,NA,NA,NA,NA,45706,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Benzimidazoles","Sulfinylbenzimidazoles",369.0758579992
"926.5108","N/A","Positive","[M+H]+","1","VQOXZBDYSJBXMA","CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O","C47H75NO17",NA,NA,"VQOXZBDYSJBXMA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ314004%%CCMSLIB00005735835","2","90114289.420902",NA,NA,NA,NA,NA,NA,NA,34902,"GNPS","Drug",199,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",925.5034759884
"221.1648","N/A","Positive","[M+H]+","1","MVFGUOIZUNYYSO","C1=CC=CC(=C1C)NC(C(NCCC)C)=O","C13H20N2O",NA,NA,"MVFGUOIZUNYYSO-UHFFFAOYSA-N",NA,NA,NA,"Prilocaine%%CCMSLIB00000078210","2","124336",NA,NA,NA,NA,NA,NA,NA,45750,"GNPS","Drug",158,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",220.1575392745
"349.1329","N/A","Positive","[M+H]+","1","NGBFQHCMQULJNZ","CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2","C16H20N4O3S",NA,NA,"NGBFQHCMQULJNZ-UHFFFAOYSA-N",NA,NA,NA,"MLS001195611-01!TORASEMIDE%%CCMSLIB00000085625","2","1306132",NA,NA,NA,NA,NA,NA,NA,46523,"GNPS","Drug",196,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinesulfonamides",348.1255872191
"180.1747","N/A","Positive","[M+H]+","1","UBCHPRBFMUDMNC","C1C2CC3CC1(CC(C2)C3)C(N)C","C12H21N",NA,NA,"UBCHPRBFMUDMNC-UHFFFAOYSA-N",NA,NA,NA,"Rimantadine%%CCMSLIB00000078361","2","1052552",NA,NA,NA,NA,NA,NA,NA,45838,"GNPS","Drug",105,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",179.1673756793
"116.1434","N/A","Positive","[M+H]+","1","VSRBKQFNFZQRBM","NC(C)CCCCC","C7H17N",NA,NA,"VSRBKQFNFZQRBM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ315301%%CCMSLIB00005735728","2","68540201",NA,NA,NA,NA,NA,NA,NA,34879,"GNPS","Drug",4,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",115.1360755509
"223.154","N/A","Positive","[M+H]+","1","ZUHZGEOKBKGPSW","COCCOCCOCCOCCOC","C10H22O5",NA,NA,"ZUHZGEOKBKGPSW-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM883701%%CCMSLIB00000842089","2","62061009.660156",NA,NA,NA,NA,NA,NA,NA,42992,"GNPS","Drug",6,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",222.1466998167
"167.9936","N/A","Positive","[M+H]+","1","YXIWHUQXZSMYRE","SC1=NC2=CC=CC=C2S1","C7H5NS2",NA,NA,"YXIWHUQXZSMYRE-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM878502%%CCMSLIB00000842034","2","113730577.34375",NA,NA,NA,NA,NA,NA,NA,42977,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Benzothiazoles","",166.9863165457
"361.201","N/A","Positive","[M+H]+","1","MFYSYFVPBJMHGN","C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO","C21H28O5",NA,NA,"MFYSYFVPBJMHGN-ZPOLXVRWSA-N",NA,NA,NA,"MLS001076142-01!%%CCMSLIB00000085485","2","297076",NA,NA,NA,NA,NA,NA,NA,46479,"GNPS","Impurity",191,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",360.1936500093
"204.1383","N/A","Positive","[M+H]+","1","DNTGGZPQPQTDQF","CCN(C(=O)/C=C/C)c1ccccc1C","C13H17NO",NA,NA,"DNTGGZPQPQTDQF-XBXARRHUSA-N",NA,NA,NA,"MLS002222307-01!N-Ethyl-o-crotonotoluidide483-63-6%%CCMSLIB00000084985","2","51100",NA,NA,NA,NA,NA,NA,NA,46319,"GNPS","Drug",134,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",203.130990173
"458.1922","N/A","Positive","[M+H]+","1","DYKFCLLONBREIL","[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2","C23H27N3O7",NA,NA,"DYKFCLLONBREIL-KVUCHLLUSA-N",NA,NA,NA,"Massbank:EQ320507%%CCMSLIB00005736458","2","68267970.784172",NA,NA,NA,NA,NA,NA,NA,35034,"GNPS","Drug",199,"consensus","Phenylpropanoids and polyketides","Tetracyclines","",457.184876237
"415.1322","N/A","Positive","[M+H]+","1","GPXLMGHLHQJAGZ","CCOC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2C=C1","C21H22N2O5S",NA,NA,"GPXLMGHLHQJAGZ-JTDSTZFVSA-N",NA,NA,NA,"Massbank:EQ320604%%CCMSLIB00005736302","2","351893155.59375",NA,NA,NA,NA,NA,NA,NA,35003,"GNPS","Drug",50,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",414.1249185171
"402.1118","N/A","Positive","[M+H]+","1","UWYHMGVUTGAWSP","CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1","C19H19N3O5S",NA,NA,"UWYHMGVUTGAWSP-JKIFEVAISA-N",NA,NA,NA,"Massbank:EQ320707%%CCMSLIB00005735193","2","75962436.416015",NA,NA,NA,NA,NA,NA,NA,34765,"GNPS","Drug",85,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",401.104517426
"445.1605","N/A","Positive","[M+H]+","1","OFVLGDICTFRJMM","C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O","C22H24N2O8",NA,NA,"OFVLGDICTFRJMM-WESIUVDSSA-N",NA,NA,NA,"Massbank:EQ323501%%CCMSLIB00005732835","2","116103928.011719",NA,NA,NA,NA,NA,NA,NA,34242,"GNPS","Drug",10,"consensus","Phenylpropanoids and polyketides","Tetracyclines","",444.1532417576
"547.1064","N/A","Positive","[M+H]+","1","ORFOPKXBNMVMKC","O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N)C[n+]4ccccc4)C([O-])=O","C22H22N6O7S2",NA,NA,"ORFOPKXBNMVMKC-KZBLUZIOSA-N",NA,NA,NA,"Massbank:EQ323804%%CCMSLIB00005734380","2","4456972.801273",NA,NA,NA,NA,NA,NA,NA,34561,"GNPS","Impurity",178,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",546.0991144721
"229.0859","N/A","Positive","[M+H]+","1","LUKBXSAWLPMMSZ","C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O","C14H12O3",NA,NA,"LUKBXSAWLPMMSZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS078909%%CCMSLIB00000217491","2","1709",NA,NA,NA,NA,NA,NA,NA,47723,"GNPS","Drug",5,"consensus","Phenylpropanoids and polyketides","Stilbenes","",228.0786202515
"471.3469","N/A","Positive","[M+H]+","1","MPDGHEJMBKOTSU","CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O","C30H46O4",NA,NA,"MPDGHEJMBKOTSU-YKLVYJNSSA-N",NA,NA,NA,"MLS001146949-01!18-BETA-GLYCYRRHETINIC%%CCMSLIB00000085646","2","1615852",NA,NA,NA,NA,NA,NA,NA,46531,"GNPS","Drug",194,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",470.339585965
"294.2064","N/A","Positive","[M+H]+","1","DQKXQSGTHWVTAD","CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2","C17H27NO3",NA,NA,"DQKXQSGTHWVTAD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ327308%%CCMSLIB00005736063","2","264440645.875",NA,NA,NA,NA,NA,NA,NA,34955,"GNPS","Drug",45,"consensus","Benzenoids","Phenol ethers","",293.1990697382
"265.1699","N/A","Positive","[M+H]+","1","UEQUQVLFIPOEMF","CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42","C18H20N2",NA,NA,"UEQUQVLFIPOEMF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ327406%%CCMSLIB00005736046","2","1207104035.15625",NA,NA,NA,NA,NA,NA,NA,34952,"GNPS","Drug",131,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",264.1626246524
"312.1958","N/A","Positive","[M+H]+","1","AZFLJNIPTRTECV","C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O","C20H25NO2",NA,NA,"AZFLJNIPTRTECV-FUMNGEBKSA-N",NA,NA,NA,"Dienogest","2","1229",NA,NA,NA,NA,NA,NA,NA,22139,"MASSBANK_EU","Drug",26,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Oxosteroids",311.1885050519
"204.1019","N/A","Positive","[M+H]+","1","AJXPJJZHWIXJCJ","CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2","C12H13NO2",NA,NA,"AJXPJJZHWIXJCJ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ328506%%CCMSLIB00005736281","2","192827555.249999",NA,NA,NA,NA,NA,NA,NA,34999,"GNPS","Drug",45,"consensus","Organoheterocyclic compounds","Pyrrolidines","Phenylpyrrolidines",203.0946046667
"268.104","N/A","Positive","[M+H]+","1","HBOMLICNUCNMMY","CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]","C10H13N5O4",NA,NA,"HBOMLICNUCNMMY-XLPZGREQSA-N",NA,NA,NA,"Massbank:EQ328702%%CCMSLIB00005732546","2","49858462.863282",NA,NA,NA,NA,NA,NA,NA,34162,"GNPS","Drug",14,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","Pyrimidine 2',3'-dideoxyribonucleosides",267.0967299317
"254.1248","N/A","Positive","[M+H]+","1","JNTOCHDNEULJHD","C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N","C10H15N5O3",NA,NA,"JNTOCHDNEULJHD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ328804%%CCMSLIB00005733196","2","584470746.125",NA,NA,NA,NA,NA,NA,NA,34319,"GNPS","Drug",13,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",253.1174653738
"234.1852","N/A","Positive","[M+H]+","1","JLICHNCFTLFZJN","CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O","C15H23NO",NA,NA,"JLICHNCFTLFZJN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ329003%%CCMSLIB00005736685","2","2053032585.375",NA,NA,NA,NA,NA,NA,NA,35076,"GNPS","Drug",32,"consensus","Organoheterocyclic compounds","Azepanes","",233.1779403656
"338.1511","N/A","Positive","[M+H]+","1","TYZROVQLWOKYKF","CC(=O)NC[C@@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2","C16H20FN3O4",NA,NA,"TYZROVQLWOKYKF-CYBMUJFWSA-N",NA,NA,NA,"MMV687803%%CCMSLIB00004722021","2","315237.922747",NA,NA,NA,NA,NA,NA,NA,46687,"GNPS","Drug",196,"consensus","Organoheterocyclic compounds","Oxazinanes","Morpholines",337.143760346
"316.0347","N/A","Positive","[M+H]+","1","XPOQHMRABVBWPR","C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F","C14H9ClF3NO2",NA,NA,"XPOQHMRABVBWPR-ZDUSSCGKSA-N",NA,NA,NA,"Efavirenz","2","6588",NA,NA,NA,NA,NA,NA,NA,22125,"MASSBANK_EU","Drug",97,"consensus","Organoheterocyclic compounds","Benzoxazines","",315.0273668483
"452.1928","N/A","Positive","[M+H]+","1","RUZYUOTYCVRMRZ","COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@H]4COc5ccccc5O4","C23H25N5O5",NA,NA,"RUZYUOTYCVRMRZ-HXUWFJFHSA-N",NA,NA,NA,"MLS001165720-01!doxazosin%%CCMSLIB00000085981","2","3278048",NA,NA,NA,NA,NA,NA,NA,46631,"GNPS","Drug",193,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",451.185544939
"349.2162","N/A","Positive","[M+H]+","1","NAVMQTYZDKMPEU","C12=C(C=C(C(=C1)C)C(C3=CC=C(C=C3)C(=O)O)=C)C(CCC2(C)C)(C)C","C24H28O2",NA,NA,"NAVMQTYZDKMPEU-UHFFFAOYSA-N",NA,NA,NA,"Bexarotene%%CCMSLIB00000078433","2","84284",NA,NA,NA,NA,NA,NA,NA,45871,"GNPS","Drug",147,"consensus","Lipids and lipid-like molecules","Prenol lipids","Retinoids",348.208906143
"310.2165","N/A","Positive","[M+H]+","1","JTUQXGZRVLWBCR","CC(COc1ccccc1Cc2ccccc2)N3CCCCC3","C21H27NO",NA,NA,"JTUQXGZRVLWBCR-UHFFFAOYSA-N",NA,NA,NA,"BENPROPERINE%%CCMSLIB00000078923","2","702340",NA,NA,NA,NA,NA,NA,NA,45975,"GNPS","Drug",93,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",309.209240494
"154.0863","N/A","Positive","[M+H]+","1","VYFYYTLLBUKUHU","NCCC1=CC=C(O)C(O)=C1","C8H11NO2",NA,NA,"VYFYYTLLBUKUHU-UHFFFAOYSA-N",NA,NA,NA,"DOPAMINE%%CCMSLIB00005884064","2","197391.314328",NA,NA,NA,NA,NA,NA,NA,44958,"GNPS","Drug",30,"consensus","Benzenoids","Phenols","Benzenediols",153.0789546025
"268.104","N/A","Positive","[M+H]+","1","OIRDTQYFTABQOQ","C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O","C10H13N5O4",NA,NA,"OIRDTQYFTABQOQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS117105%%CCMSLIB00000220057","2","1321",NA,NA,NA,NA,NA,NA,NA,47894,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",267.0967299317
"237.1598","N/A","Positive","[M+H]+","1","PTVWPYVOOKLBCG","OCC(O)CN1CCN(CC1)c2ccccc2","C13H20N2O2",NA,NA,"PTVWPYVOOKLBCG-UHFFFAOYSA-N",NA,NA,NA,"MLS001146968-01!(+/-)-DROPROPIZINE%%CCMSLIB00000086171","2","39892",NA,NA,NA,NA,NA,NA,NA,46671,"GNPS","Drug",152,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",236.1524538966
"281.2475","N/A","Positive","[M+H]+","1","OYHQOLUKZRVURQ","CCCCCC=CCC=CCCCCCCCC(=O)O","C18H32O2",NA,NA,"OYHQOLUKZRVURQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS027803%%CCMSLIB00000214179","2","1983",NA,NA,NA,NA,NA,NA,NA,47113,"GNPS","Drug",4,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",280.2402062714
"326.9934","N/A","Positive","[M+H]+","1","RJMUSRYZPJIFPJ","Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]","C13H8Cl2N2O4",NA,NA,"RJMUSRYZPJIFPJ-UHFFFAOYSA-N",NA,NA,NA,"MLS002154181-01!50-65-7%%CCMSLIB00000085765","2","155452",NA,NA,NA,NA,NA,NA,NA,46569,"GNPS","Drug",142,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",325.9860881756
"224.1281","N/A","Positive","[M+H]+","1","MXJWRABVEGLYDG","CCCCOc1ccc(CC(=O)NO)cc1","C12H17NO3",NA,NA,"MXJWRABVEGLYDG-UHFFFAOYSA-N",NA,NA,NA,"MLS001148632-01!2438-72-4%%CCMSLIB00000085307","2","28912",NA,NA,NA,NA,NA,NA,NA,46427,"GNPS","Drug",86,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylacetamides",223.1208194172
"184.0968","N/A","Positive","[M+H]+","1","UCTWMZQNUQWSLP","CNC[C@H](O)C1=CC=C(O)C(O)=C1","C9H13NO3",NA,NA,"UCTWMZQNUQWSLP-VIFPVBQESA-N",NA,NA,NA,"EPINEPHRINE%%CCMSLIB00005884776","2","67142.900537",NA,NA,NA,NA,NA,NA,NA,45394,"GNPS","Impurity",98,"consensus","Benzenoids","Phenols","Benzenediols",183.0895192888
"261.1809","N/A","Positive","[M+H]+","1","OFZCIYFFPZCNJE","CCCC(C)(COC(=O)N)COC(=O)NC(C)C","C12H24N2O4",NA,NA,"OFZCIYFFPZCNJE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ332704%%CCMSLIB00005735464","2","149884096.34375",NA,NA,NA,NA,NA,NA,NA,34828,"GNPS","Drug",14,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",260.1735832692
"274.1802","N/A","Positive","[M+H]+","1","WDEFBBTXULIOBB","O=C(OCC)C2(c1ccccc1)[C@@H](\C=C/CC2)N(C)C","C17H23NO2",NA,NA,"WDEFBBTXULIOBB-LDCVWXEPSA-N",NA,NA,NA,"Massbank:EQ332905%%CCMSLIB00005732450","2","1800922973.9375",NA,NA,NA,NA,NA,NA,NA,34145,"GNPS","Drug",45,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",273.1728549877
"289.1102","N/A","Positive","[M+H]+","1","IQWYAQCHYZHJOS","CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3","C16H17ClN2O",NA,NA,"IQWYAQCHYZHJOS-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ333003%%CCMSLIB00005736367","2","1326859993.5625",NA,NA,NA,NA,NA,NA,NA,35013,"GNPS","Drug",87,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",288.1029168882
"248.1645","N/A","Positive","[M+H]+","1","XADCESSVHJOZHK","CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2","C15H21NO2",NA,NA,"XADCESSVHJOZHK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ333101%%CCMSLIB00005735483","2","2081086457.25",NA,NA,NA,NA,NA,NA,NA,34832,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",247.1572049235
"300.1594","N/A","Positive","[M+H]+","1","LLPOLZWFYMWNKH","CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4","C18H21NO3",NA,NA,"LLPOLZWFYMWNKH-CMKMFDCUSA-N",NA,NA,NA,"Massbank:EQ333203%%CCMSLIB00005736317","2","584844126.90625",NA,NA,NA,NA,NA,NA,NA,35006,"GNPS","Drug",61,"consensus","Alkaloids and derivatives","Morphinans","",299.1521195456
"290.1751","N/A","Positive","[M+H]+","1","RKUNBYITZUJHSG","CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c3ccccc3","C17H23NO3",NA,NA,"RKUNBYITZUJHSG-FXUDXRNXSA-N",NA,NA,NA,"MLS001304011-01!%%CCMSLIB00000085361","2","326392",NA,NA,NA,NA,NA,NA,NA,46444,"GNPS","Drug",133,"consensus","Alkaloids and derivatives","Tropane alkaloids","",289.1677696098
"137.0458","N/A","Positive","[M+H]+","1","OFCNXPDARWKPPY","C1=NNC2=C1C(=NC=N2)O","C5H4N4O",NA,NA,"OFCNXPDARWKPPY-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ333603%%CCMSLIB00005735542","2","86829534.625",NA,NA,NA,NA,NA,NA,NA,34840,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Pyrazolopyrimidines","Pyrazolo[3,4-d]pyrimidines",136.0384867713
"168.1019","N/A","Positive","[M+H]+","1","SONNWYBIRXJNDC","CNCC(C1=CC(=CC=C1)O)O","C9H13NO2",NA,NA,"SONNWYBIRXJNDC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS002004%%CCMSLIB00000212405","2","3332",NA,NA,NA,NA,NA,NA,NA,46730,"GNPS","Drug",17,"consensus","Benzenoids","Phenols","1-hydroxy-4-unsubstituted benzenoids",167.0946046667
"340.2271","N/A","Positive","[M+H]+","1","XLMALTXPSGQGBX","CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C","C22H29NO2",NA,NA,"XLMALTXPSGQGBX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ334405%%CCMSLIB00005733431","2","410319189.96875",NA,NA,NA,NA,NA,NA,NA,34365,"GNPS","Impurity",12,"consensus","Phenylpropanoids and polyketides","Stilbenes","",339.2198051803
"390.2136","N/A","Positive","[M+H]+","1","WNMJYKCGWZFFKR","COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3","C19H27N5O4",NA,NA,"WNMJYKCGWZFFKR-UHFFFAOYSA-N",NA,NA,NA,"ALFUZOSIN%%CCMSLIB00000079006","2","1064116",NA,NA,NA,NA,NA,NA,NA,46039,"GNPS","Drug",96,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",389.2062803811
"180.1747","N/A","Positive","[M+H]+","1","BUGYDGFZZOZRHP","C[C@@]1(C[C@@H]2C[C@]3(C)C1)C[C@](N)(C2)C3","C12H21N",NA,NA,"BUGYDGFZZOZRHP-CDECOKDKSA-N",NA,NA,NA,"""(3R,5S)-3,5-dimethyladamantan-1-amine""%%CCMSLIB00000078941","2","661872",NA,NA,NA,NA,NA,NA,NA,45989,"GNPS","Drug",62,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",179.1673756793
"301.1466","N/A","Positive","[M+H]+","1","WFNAKBGANONZEQ","CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","C18H21ClN2",NA,NA,"WFNAKBGANONZEQ-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:ET010005%%CCMSLIB00000578451","2","84301704.6",NA,NA,NA,NA,NA,NA,NA,42779,"GNPS","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",300.1393023945
"360.0512","N/A","Positive","[M+H]+","1","OYIKARCXOQLFHF","FC(F)(F)c(c3)cc(S(C)(=O)=O)c(c3)C(=O)c(c2)c(on2)C(C1)C1","C15H12F3NO4S",NA,NA,"OYIKARCXOQLFHF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:WA000020%%CCMSLIB00005750056","2","3944",NA,NA,NA,NA,NA,NA,NA,36268,"GNPS","Drug",44,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",359.0438891688
"362.0401","N/A","Positive","[M+H]+","1","GOCUAJYOYBLQRH","CC(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O","C15H11ClF3NO4",NA,NA,"GOCUAJYOYBLQRH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU038405%%CCMSLIB00005766501","2","2289213.68567",NA,NA,NA,NA,NA,NA,NA,39784,"GNPS","Drug",91,"consensus","Benzenoids","Benzene and substituted derivatives","2-phenoxypropionic acids",361.0328461567
"181.0495","N/A","Positive","[M+H]+","1","BSYNRYMUTXBXSQ","CC(=O)OC1=CC=CC=C1C(O)=O","C9H8O4",NA,NA,"BSYNRYMUTXBXSQ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01879-1777%%CCMSLIB00000426471","2","243.405",NA,NA,NA,NA,NA,NA,NA,43878,"GNPS","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",180.0422347452
"288.1747","N/A","Positive","[M+H]+","1","OZGNYLLQHRPOBR","CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32","C21H21N",NA,NA,"OZGNYLLQHRPOBR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ358105%%CCMSLIB00005735222","2","1476916540.4375",NA,NA,NA,NA,NA,NA,NA,34775,"GNPS","Drug",11,"consensus","Benzenoids","Naphthalenes","",287.1673756793
"292.206","N/A","Positive","[M+H]+","1","DOMXUEMWDBAQBQ","CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21","C21H25N",NA,NA,"DOMXUEMWDBAQBQ-UHFFFAOYSA-N",NA,NA,NA,"Terbinafine","2","1782",NA,NA,NA,NA,NA,NA,NA,22268,"MASSBANK_EU","Impurity",28,"consensus","Benzenoids","Naphthalenes","",291.1986758077
"208.1332","N/A","Positive","[M+H]+","1","PVXVWWANJIWJOO","CCNC(C)CC1=CC2=C(C=C1)OCO2","C12H17NO2",NA,NA,"PVXVWWANJIWJOO-UHFFFAOYSA-N",NA,NA,NA,"3,4-Methylenedioxyethylamphetamine%%CCMSLIB00004679316","2","653023.776566",NA,NA,NA,NA,NA,NA,NA,44303,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Benzodioxoles","",207.1259047951
"233.0921","N/A","Positive","[M+H]+","1","DDBREPKUVSBGFI","CCC1(C(=O)NC(O)=NC1=O)c1ccccc1","C12H12N2O3",NA,NA,"DDBREPKUVSBGFI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU104603%%CCMSLIB00005766742","2","4732935.388428",NA,NA,NA,NA,NA,NA,NA,39817,"GNPS","Impurity",9,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",232.0847682619
"130.0863","N/A","Positive","[M+H]+","1","PJDFLNIOAUIZSL","C=CC(CCC(=O)O)N","C6H11NO2",NA,NA,"PJDFLNIOAUIZSL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ362605%%CCMSLIB00005736306","2","12652188.092774",NA,NA,NA,NA,NA,NA,NA,35004,"GNPS","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",129.0789546025
"251.139","N/A","Positive","[M+H]+","1","VPPJLAIAVCUEMN","CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1","C13H18N2O3",NA,NA,"VPPJLAIAVCUEMN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ362702%%CCMSLIB00005735812","2","518555765.9375",NA,NA,NA,NA,NA,NA,NA,34892,"GNPS","Drug",18,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",250.1317184545
"356.0121","N/A","Positive","[M+H]+","1","OTVAEFIXJLOWRX","CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl","C12H15Cl2NO5S",NA,NA,"OTVAEFIXJLOWRX-NXEZZACHSA-N",NA,NA,NA,"MLS001332640-01!Thiamphenicol15318-45-3%%CCMSLIB00000085456","2","47660",NA,NA,NA,NA,NA,NA,NA,46475,"GNPS","Drug",176,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonyl compounds",355.0047747072
"340.1061","N/A","Positive","[M+H]+","1","KJADKKWYZYXHBB","CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1","C12H21NO8S",NA,NA,"KJADKKWYZYXHBB-XBWDGYHZSA-N",NA,NA,NA,"TOPIRAMATE%%CCMSLIB00000078944","2","23792",NA,NA,NA,NA,NA,NA,NA,45991,"GNPS","Drug",72,"consensus","Organoheterocyclic compounds","Dioxolopyrans","",339.0987633461
"212.1182","N/A","Positive","[M+H]+","1","JQSHBVHOMNKWFT","C1C2CNCC1C3=CC4=NC=CN=C4C=C23","C13H13N3",NA,NA,"JQSHBVHOMNKWFT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ363604%%CCMSLIB00005734253","2","647093540.703125",NA,NA,NA,NA,NA,NA,NA,34536,"GNPS","Drug",22,"consensus","Organoheterocyclic compounds","Benzazepines","",211.1109234329
"358.0077","N/A","Positive","[M+H]+","1","AYIRNRDRBQJXIF","CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl","C12H14Cl2FNO4S",NA,NA,"AYIRNRDRBQJXIF-NXEZZACHSA-N",NA,NA,NA,"MLS002154071-01!Florfenicol73231-34-2%%CCMSLIB00000086188","2","29612",NA,NA,NA,NA,NA,NA,NA,46679,"GNPS","Drug",142,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonyl compounds",357.000438253
"350.1169","N/A","Positive","[M+H]+","1","AVKUERGKIZMTKX","OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C","C16H19N3O4S",NA,NA,"AVKUERGKIZMTKX-NJBDSQKTSA-N",NA,NA,NA,"Ampicillin_50eV%%CCMSLIB00005723277","2","4503294.739102",NA,NA,NA,NA,NA,NA,NA,47977,"GNPS","Impurity",115,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",349.1096028039
"364.0962","N/A","Positive","[M+H]+","1","BOEGTKLJZSQCCD","CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O","C16H17N3O5S",NA,NA,"BOEGTKLJZSQCCD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ366202%%CCMSLIB00005734496","2","42681866.093748",NA,NA,NA,NA,NA,NA,NA,34595,"GNPS","Impurity",45,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",363.0888673618
"470.0339","N/A","Positive","[M+H]+","1","YFAGHNZHGGCZAX","CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O","C19H17Cl2N3O5S",NA,NA,"YFAGHNZHGGCZAX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ366506%%CCMSLIB00005735758","2","21917557.101562",NA,NA,NA,NA,NA,NA,NA,34884,"GNPS","Drug",134,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",469.0265727818
"279.1591","N/A","Positive","[M+H]+","1","DOIRQSBPFJWKBE","CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC","C16H22O4",NA,NA,"DOIRQSBPFJWKBE-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM822401%%CCMSLIB00000841614","2","17572080.828126",NA,NA,NA,NA,NA,NA,NA,42860,"GNPS","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",278.1517851946
"195.0652","N/A","Positive","[M+H]+","1","NIQCNGHVCWTJSM","COC(=O)C1=C(C=CC=C1)C(=O)OC","C10H10O4",NA,NA,"NIQCNGHVCWTJSM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU097806%%CCMSLIB00005766971","2","675206.494385",NA,NA,NA,NA,NA,NA,NA,39846,"GNPS","Drug",17,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",194.0578848094
"407.221","N/A","Positive","[M+H]+","1","OJMMVQQUTAEWLP","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","C18H34N2O6S",NA,NA,"OJMMVQQUTAEWLP-HZUSHKNOSA-N",NA,NA,NA,"Lincomycin%%CCMSLIB00000077092","2","118856",NA,NA,NA,NA,NA,NA,NA,46200,"GNPS","Drug",99,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",406.2137335244
"139.039","N/A","Positive","[M+H]+","1","YGSDEFSMJLZEOE","C1=CC=C(C(=C1)C(=O)O)O","C7H6O3",NA,NA,"YGSDEFSMJLZEOE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS095908%%CCMSLIB00000219053","2","1629",NA,NA,NA,NA,NA,NA,NA,47784,"GNPS","Impurity",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",138.0316700589
"312.1343","N/A","Positive","[M+H]+","1","CABMTIJINOIHOD","CC(C)C1(C)N=C(NC1=O)C1=NC2=C(C=CC=C2)C=C1C(O)=O","C17H17N3O3",NA,NA,"CABMTIJINOIHOD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU125202%%CCMSLIB00005766904","2","20965318.074219",NA,NA,NA,NA,NA,NA,NA,39842,"GNPS","Drug",27,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",311.1269674276
"180.1019","N/A","Positive","[M+H]+","1","NGBBVGZWCFBOGO","CC(CC1=CC2=C(C=C1)OCO2)N","C10H13NO2",NA,NA,"NGBBVGZWCFBOGO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ371508%%CCMSLIB00005735101","2","364790738.640625",NA,NA,NA,NA,NA,NA,NA,34747,"GNPS","Drug",38,"consensus","Organoheterocyclic compounds","Benzodioxoles","",179.0946046667
"240.9956","N/A","Positive","[M+H]+","1","KUAZQDVKQLNFPE","CN(C)C(=S)SSC(=S)N(C)C","C6H12N2S4",NA,NA,"KUAZQDVKQLNFPE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:EQ372409%%CCMSLIB00005736081","2","3571265.27075",NA,NA,NA,NA,NA,NA,NA,34959,"GNPS","Drug",15,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",239.9883071556
"245.0808","N/A","Positive","[M+H]+","1","MEZZCSHVIGVWFI","COc1ccc(C(=O)c2ccccc2O)c(O)c1","C14H12O4",NA,NA,"MEZZCSHVIGVWFI-UHFFFAOYSA-N",NA,NA,NA,"MLS002154056-01!Dioxybenzone131-53-3%%CCMSLIB00000085563","2","72540",NA,NA,NA,NA,NA,NA,NA,46503,"GNPS","Drug",139,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",244.0735348736
"275.0485","N/A","Positive","[M+H]+","1","UVCJGUGAGLDPAA","OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1","C13H10N2O3S",NA,NA,"UVCJGUGAGLDPAA-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM878701%%CCMSLIB00000842037","2","39383182.101562",NA,NA,NA,NA,NA,NA,NA,42978,"GNPS","Drug",10,"consensus","Organoheterocyclic compounds","Benzimidazoles","Phenylbenzimidazoles",274.0411888877
"397.0218","N/A","Positive","[M+Na]+","1","BAQAVOSOZGMPRM","C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O","C12H19Cl3O8",NA,NA,"BAQAVOSOZGMPRM-QBMZZYIRSA-N",NA,NA,NA,"Massbank:TUE00662%%CCMSLIB00005755173","2","65396",NA,NA,NA,NA,NA,NA,NA,37716,"GNPS","Drug",5,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",396.0145267167
"353.186","N/A","Positive","[M+H]+","1","GRTOGORTSDXSFK","COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC21","C21H24N2O3",NA,NA,"GRTOGORTSDXSFK-UHFFFAOYSA-N",NA,NA,NA,"MLS000111555-01!%%CCMSLIB00000079416","2","1200632",NA,NA,NA,NA,NA,NA,NA,46201,"GNPS","Drug",195,"consensus","Alkaloids and derivatives","Yohimbine alkaloids","",352.1786686471
"271.0601","N/A","Positive","[M+H]+","1","KZNIFHPLKGYRTM","C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O","C15H10O5",NA,NA,"KZNIFHPLKGYRTM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS039304%%CCMSLIB00000215070","2","2355",NA,NA,NA,NA,NA,NA,NA,47345,"GNPS","Drug",11,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",270.0527994315
"245.0954","N/A","Positive","[M+H]+","1","YBJHBAHKTGYVGT","OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12","C10H16N2O3S",NA,NA,"YBJHBAHKTGYVGT-ZKWXMUAHSA-N",NA,NA,NA,"MLS001066402-01!%%CCMSLIB00000080354","2","43792",NA,NA,NA,NA,NA,NA,NA,46237,"GNPS","Impurity",149,"consensus","Organoheterocyclic compounds","Biotin and derivatives","",244.0881390803
"255.0652","N/A","Positive","[M+H]+","1","RTIXKCRFFJGDFG","Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3","C15H10O4",NA,NA,"RTIXKCRFFJGDFG-UHFFFAOYSA-N",NA,NA,NA,"MLS000697728-01!%%CCMSLIB00000080328","2","230368",NA,NA,NA,NA,NA,NA,NA,46236,"GNPS","Drug",149,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",254.0578848094
"147.0441","N/A","Positive","[M+H]+","1","ZYGHJZDHTFUPRJ","C1=CC=C2C(=C1)C=CC(=O)O2","C9H6O2",NA,NA,"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",NA,NA,NA,"coumarin%%CCMSLIB00005463861","2","3541",NA,NA,NA,NA,NA,NA,NA,44331,"GNPS","Drug",31,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","",146.0367554368
"271.0601","N/A","Positive","[M+H]+","1","RHMXXJGYXNZAPX","CC1=CC(O)=C2C(C(C3=CC(O)=CC(O)=C3C2=O)=O)=C1","C15H10O5",NA,NA,"RHMXXJGYXNZAPX-UHFFFAOYSA-N",NA,NA,NA,"Emodin%%CCMSLIB00004751461","2","462849.064303",NA,NA,NA,NA,NA,NA,NA,46698,"GNPS","Drug",52,"consensus","Benzenoids","Anthracenes","Anthraquinones",270.0527994315
"291.0863","N/A","Positive","[M+H]+","1","PFTAWBLQPZVEMU","C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O","C15H14O6",NA,NA,"PFTAWBLQPZVEMU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS045704%%CCMSLIB00000215918","2","2545",NA,NA,NA,NA,NA,NA,NA,47450,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",290.079014182
"287.055","N/A","Positive","[M+H]+","1","XHEFDIBZLJXQHF","O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC3=CC(O)=CC=C13","C15H10O6",NA,NA,"XHEFDIBZLJXQHF-UHFFFAOYSA-N",NA,NA,NA,"Fisetin_120054%%CCMSLIB00000478050","2","493960",NA,NA,NA,NA,NA,NA,NA,44270,"GNPS","Drug",95,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",286.0477140536
"1109.6102","N/A","Positive","[M+H]+","1","GZYPWOGIYAIIPV","CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C","C54H92O23",NA,NA,"GZYPWOGIYAIIPV-JBDTYSNRSA-N",NA,NA,NA,"Massbank:PR303716%%CCMSLIB00005748850","2","2733",NA,NA,NA,NA,NA,NA,NA,36170,"GNPS","Drug",55,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",1108.6029152615
"1079.5997","N/A","Positive","[M+H]+","1","NODILNFGTFIURN","CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C","C53H90O22",NA,NA,"NODILNFGTFIURN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR303907%%CCMSLIB00005749520","2","10907",NA,NA,NA,NA,NA,NA,NA,36217,"GNPS","Drug",30,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",1078.5923505752
"213.1022","N/A","Positive","[M+H]+","1","BXNJHAXVSOCGBA","COC1=CC2=C(C=C1)C3=CC=NC(=C3[NH]2)C","C13H12N2O",NA,NA,"BXNJHAXVSOCGBA-UHFFFAOYSA-N",NA,NA,NA,"NCGC00016435-05!HARMINE%%CCMSLIB00000078721","2","708100",NA,NA,NA,NA,NA,NA,NA,45951,"GNPS","Drug",149,"consensus","Alkaloids and derivatives","Harmala alkaloids","",212.0949390177
"303.0863","N/A","Positive","[M+H]+","1","AIONOLUJZLIMTK","COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O","C16H14O6",NA,NA,"AIONOLUJZLIMTK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS078009%%CCMSLIB00000217438","2","3504",NA,NA,NA,NA,NA,NA,NA,47713,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Flavonoids","O-methylated flavonoids",302.079014182
"465.1028","N/A","Positive","[M+H]+","1","OVSQVDMCBVZWGM","C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O","C21H20O12",NA,NA,"OVSQVDMCBVZWGM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS046512%%CCMSLIB00000216072","2","2965",NA,NA,NA,NA,NA,NA,NA,47461,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",464.0954521072
"319.0448","N/A","Positive","[M+H]+","1","IKMDFBPHZNJCSN","C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O","C15H10O8",NA,NA,"IKMDFBPHZNJCSN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS040610%%CCMSLIB00000215197","2","2178",NA,NA,NA,NA,NA,NA,NA,47358,"GNPS","Drug",9,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",318.0375432978
"273.0757","N/A","Positive","[M+H]+","1","FTVWIRXFELQLPI","C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O","C15H12O5",NA,NA,"FTVWIRXFELQLPI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS085709%%CCMSLIB00000218123","2","3225",NA,NA,NA,NA,NA,NA,NA,47759,"GNPS","Drug",7,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",272.0684494957
"585.2906","N/A","Positive","[M+H]+","1","LPMXVESGRSUGHW","CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O","C29H44O12",NA,NA,"LPMXVESGRSUGHW-UHFFFAOYSA-N",NA,NA,NA,"MLS002702983-01!%%CCMSLIB00000079543","2","174232",NA,NA,NA,NA,NA,NA,NA,46206,"GNPS","Drug",192,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",584.2832528776
"303.0499","N/A","Positive","[M+H]+","1","REFJWTPEDVJJIY","C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O","C15H10O7",NA,NA,"REFJWTPEDVJJIY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS040903%%CCMSLIB00000215235","2","1287",NA,NA,NA,NA,NA,NA,NA,47364,"GNPS","Drug",5,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",302.0426286757
"249.0902","N/A","Positive","[M+H]+","1","WKSAUQYGYAYLPV","CCc1nc(N)nc(N)c1c2ccc(Cl)cc2","C12H13ClN4",NA,NA,"WKSAUQYGYAYLPV-UHFFFAOYSA-N",NA,NA,NA,"MLS001148621-01!58-14-0%%CCMSLIB00000085146","2","1476704",NA,NA,NA,NA,NA,NA,NA,46369,"GNPS","Drug",186,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",248.0828501481
"243.1016","N/A","Positive","[M+H]+","1","QZPQTZZNNJUOLS","O=C(C1=CC=CC=C1C2=C3CCC(C)(C)O2)C3=O","C15H14O3",NA,NA,"QZPQTZZNNJUOLS-UHFFFAOYSA-N",NA,NA,NA,"beta-lapachone%%CCMSLIB00000081246","2","2578163",NA,NA,NA,NA,NA,NA,NA,27728,"GNPS","Drug",34,"consensus","Organoheterocyclic compounds","Naphthopyrans","Naphthopyranones",242.0942703157
"280.1656","N/A","Positive","[M+H]+","1","XCGYUJZMCCFSRP","CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+](=O)[O-]","C14H21N3O3",NA,NA,"XCGYUJZMCCFSRP-UHFFFAOYSA-N",NA,NA,NA,"MLS000756891-01!Oxamniquine%%CCMSLIB00000085979","2","1836188",NA,NA,NA,NA,NA,NA,NA,46630,"GNPS","Drug",188,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Nitroquinolines and derivatives",279.158267556
"283.154","N/A","Positive","[M+H]+","1","BLUAFEHZUWYNDE","C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4","C15H22O5",NA,NA,"BLUAFEHZUWYNDE-NNWCWBAJSA-N",NA,NA,NA,"MLS001097650-01!%%CCMSLIB00000080460","2","90000",NA,NA,NA,NA,NA,NA,NA,46241,"GNPS","Impurity",147,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",282.1466998167
"589.1916","N/A","Positive","[M+H]+","1","VJJPUSNTGOMMGY","COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26","C29H32O13",NA,NA,"VJJPUSNTGOMMGY-MRVIYFEKSA-N",NA,NA,NA,"MLS002153463-01!%%CCMSLIB00000085936","2","682144",NA,NA,NA,NA,NA,NA,NA,46616,"GNPS","Impurity",187,"consensus","Lignans, neolignans and related compounds","Lignan lactones","Podophyllotoxins",588.1842671145
"328.1842","N/A","Positive","[M+H]+","1","YZQNFFLGIYEXMM","CN(C)CC(N(C)C)CN(c21)c(c3)c(ccc3)Sc(cccc2)1","C19H25N3S",NA,NA,"YZQNFFLGIYEXMM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:FIO00444%%CCMSLIB00000215753","2","267833",NA,NA,NA,NA,NA,NA,NA,31373,"GNPS","Drug",21,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",327.1768945081
"400.215","N/A","Positive","[M+H]+","1","GPKJTRJOBQGKQK","CCN(CC)CCCC(C)Nc(c21)c(c3)c(ccc(OC)3)nc(cc(Cl)cc2)1","C23H30ClN3O",NA,NA,"GPKJTRJOBQGKQK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:FIO00469%%CCMSLIB00000215803","2","61127",NA,NA,NA,NA,NA,NA,NA,31386,"GNPS","Drug",38,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Benzoquinolines",399.2077163107
"611.197","N/A","Positive","[M+H]+","1","QUQPHWDTPGMPEX","CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O","C28H34O15",NA,NA,"QUQPHWDTPGMPEX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS084910%%CCMSLIB00000217948","2","1412",NA,NA,NA,NA,NA,NA,NA,47753,"GNPS","Impurity",3,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",610.1897464229
"165.091","N/A","Positive","[M+H]+","1","RRAFCDWBNXTKKO","C=CCc(c1)cc(OC)c(O)c1","C10H12O2",NA,NA,"RRAFCDWBNXTKKO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:FIO00505%%CCMSLIB00000215852","2","7077",NA,NA,NA,NA,NA,NA,NA,31399,"GNPS","Drug",8,"consensus","Benzenoids","Phenols","Methoxyphenols",164.0837056294
"148.0393","N/A","Positive","[M+H]+","1","JXDYKVIHCLTXOP","C1=CC=C2C(=C1)C(=O)C(=O)N2","C8H5NO2",NA,NA,"JXDYKVIHCLTXOP-UHFFFAOYSA-N",NA,NA,NA,"Isatin","2","408.297781",NA,NA,NA,NA,NA,NA,NA,3734,"MASSBANK_MONA","Drug",16,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",147.0320044099
"124.0393","N/A","Positive","[M+H]+","1","PVNIIMVLHYAWGP","C1=CC(=CN=C1)C(=O)O","C6H5NO2",NA,NA,"PVNIIMVLHYAWGP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS007603%%CCMSLIB00000212686","2","3976",NA,NA,NA,NA,NA,NA,NA,46818,"GNPS","Drug",11,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",123.0320044099
"611.1607","N/A","Positive","[M+H]+","1","IKGXIBQEEMLURG","CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O","C27H30O16",NA,NA,"IKGXIBQEEMLURG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS045412%%CCMSLIB00000215885","2","2054",NA,NA,NA,NA,NA,NA,NA,47435,"GNPS","Drug",6,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",610.1533609166
"355.1024","N/A","Positive","[M+H]+","1","CWVRJTMFETXNAD","C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O","C16H18O9",NA,NA,"CWVRJTMFETXNAD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS063607%%CCMSLIB00000216636","2","1298",NA,NA,NA,NA,NA,NA,NA,47562,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",354.0950581767
"205.0972","N/A","Positive","[M+H]+","1","QIVBCDIJIAJPQS","C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N","C11H12N2O2",NA,NA,"QIVBCDIJIAJPQS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS005504%%CCMSLIB00000212589","2","3477",NA,NA,NA,NA,NA,NA,NA,46791,"GNPS","Drug",18,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",204.0898536398
"209.0921","N/A","Positive","[M+H]+","1","YGPSJZOEDVAXAB","C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N","C10H12N2O3",NA,NA,"YGPSJZOEDVAXAB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS006601%%CCMSLIB00000212622","2","1748",NA,NA,NA,NA,NA,NA,NA,46801,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",208.0847682619
"190.0499","N/A","Positive","[M+H]+","1","HCZHHEIFKROPDY","C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O","C10H7NO3",NA,NA,"HCZHHEIFKROPDY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS102006%%CCMSLIB00000219366","2","2757",NA,NA,NA,NA,NA,NA,NA,47835,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",189.0425690962
"154.0499","N/A","Positive","[M+H]+","1","WJXSWCUQABXPFS","C1=CC(=C(C(=C1)O)N)C(=O)O","C7H7NO3",NA,NA,"WJXSWCUQABXPFS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS057306%%CCMSLIB00000216404","2","2715",NA,NA,NA,NA,NA,NA,NA,47533,"GNPS","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",153.0425690962
"168.0291","N/A","Positive","[M+H]+","1","GJAWHXHKYYXBSV","OC(=O)C1=CC=CN=C1C(O)=O","C7H5NO4",NA,NA,"GJAWHXHKYYXBSV-UHFFFAOYSA-N",NA,NA,NA,"PYRIDINE-2,3-DICARBOXYLATE%%CCMSLIB00005884016","2","462203.404798",NA,NA,NA,NA,NA,NA,NA,44928,"GNPS","Drug",29,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",167.0218336541
"180.1019","N/A","Positive","[M+H]+","1","CPJSUEIXXCENMM","CCOc1ccc(NC(=O)C)cc1","C10H13NO2",NA,NA,"CPJSUEIXXCENMM-UHFFFAOYSA-N",NA,NA,NA,"MLS001304971-01!N-(4-ethoxyphenyl)acetamide62-44-2%%CCMSLIB00000085608","2","58004",NA,NA,NA,NA,NA,NA,NA,46513,"GNPS","Drug",123,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",179.0946046667
"287.055","N/A","Positive","[M+H]+","1","IYRMWMYZSQPJKC","C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O","C15H10O6",NA,NA,"IYRMWMYZSQPJKC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS040204%%CCMSLIB00000215147","2","2031",NA,NA,NA,NA,NA,NA,NA,47351,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",286.0477140536
"285.0757","N/A","Positive","[M+H]+","1","WUADCCWRTIWANL","COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O","C16H12O5",NA,NA,"WUADCCWRTIWANL-UHFFFAOYSA-N",NA,NA,NA,"MLS001148446-01!491-80-5%%CCMSLIB00000084748","2","366256",NA,NA,NA,NA,NA,NA,NA,46249,"GNPS","Drug",182,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","O-methylated isoflavonoids",284.0684494957
"118.0863","N/A","Positive","[M+H]+","1","KZSNJWFQEVHDMF","CC(C)C(C(=O)O)N","C5H11NO2",NA,NA,"KZSNJWFQEVHDMF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS029004%%CCMSLIB00000214282","2","2027",NA,NA,NA,NA,NA,NA,NA,47150,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",117.0789546025
"132.1019","N/A","Positive","[M+H]+","1","ROHFNLRQFUQHCH","CC(C)CC(C(=O)O)N","C6H13NO2",NA,NA,"ROHFNLRQFUQHCH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS005205%%CCMSLIB00000212562","2","1771",NA,NA,NA,NA,NA,NA,NA,46779,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",131.0946046667
"132.1019","N/A","Positive","[M+H]+","1","AGPKZVBTJJNPAG","CCC(C)C(C(=O)O)N","C6H13NO2",NA,NA,"AGPKZVBTJJNPAG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS097503%%CCMSLIB00000219124","2","3748",NA,NA,NA,NA,NA,NA,NA,47786,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",131.0946046667
"106.0499","N/A","Positive","[M+H]+","1","MTCFGRXMJLQNBG","C(C(C(=O)O)N)O","C3H7NO3",NA,NA,"MTCFGRXMJLQNBG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS028803%%CCMSLIB00000214268","2","1692",NA,NA,NA,NA,NA,NA,NA,47143,"GNPS","Impurity",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",105.0425690962
"120.0655","N/A","Positive","[M+H]+","1","AYFVYJQAPQTCCC","CC(C(C(=O)O)N)O","C4H9NO3",NA,NA,"AYFVYJQAPQTCCC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS069503%%CCMSLIB00000216982","2","1729",NA,NA,NA,NA,NA,NA,NA,47614,"GNPS","Drug",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",119.0582191604
"166.0863","N/A","Positive","[M+H]+","1","COLNVLDHVKWLRT","C1=CC=C(C=C1)CC(C(=O)O)N","C9H11NO2",NA,NA,"COLNVLDHVKWLRT-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS005406%%CCMSLIB00000212581","2","2665",NA,NA,NA,NA,NA,NA,NA,46787,"GNPS","Impurity",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",165.0789546025
"182.0812","N/A","Positive","[M+H]+","1","OUYCCCASQSFEME","C1=CC(=CC=C1CC(C(=O)O)N)O","C9H11NO3",NA,NA,"OUYCCCASQSFEME-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS005605%%CCMSLIB00000212598","2","2224",NA,NA,NA,NA,NA,NA,NA,46796,"GNPS","Impurity",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",181.0738692246
"175.119","N/A","Positive","[M+H]+","1","ODKSFYDXXFIFQN","C(CC(C(=O)O)N)CN=C(N)N","C6H14N4O2",NA,NA,"ODKSFYDXXFIFQN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS065606%%CCMSLIB00000216764","2","1690",NA,NA,NA,NA,NA,NA,NA,47580,"GNPS","Drug",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",174.1116517144
"156.0768","N/A","Positive","[M+H]+","1","HNDVDQJCIGZPNO","C1=C(NC=N1)CC(C(=O)O)N","C6H9N3O2",NA,NA,"HNDVDQJCIGZPNO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS071803%%CCMSLIB00000217170","2","2412",NA,NA,NA,NA,NA,NA,NA,47662,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",155.0694525487
"147.1128","N/A","Positive","[M+H]+","1","KDXKERNSBIXSRK","C(CCN)CC(C(=O)O)N","C6H14N2O2",NA,NA,"KDXKERNSBIXSRK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS071905%%CCMSLIB00000217182","2","2903",NA,NA,NA,NA,NA,NA,NA,47666,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",146.105503704
"176.103","N/A","Positive","[M+H]+","1","RHGKLRLOHDJJDR","C(CC(C(=O)O)N)CNC(=O)N","C6H13N3O3",NA,NA,"RHGKLRLOHDJJDR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS118905%%CCMSLIB00000220194","2","1385",NA,NA,NA,NA,NA,NA,NA,47898,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",175.0956672992
"122.027","N/A","Positive","[M+H]+","1","XUJNEKJLAYXESH","N[C@@H](CS)C(O)=O","C3H7NO2S",NA,NA,"XUJNEKJLAYXESH-REOHCLBHSA-N",NA,NA,NA,"CYSTEINE%%CCMSLIB00005883645","2","135422.759327",NA,NA,NA,NA,NA,NA,NA,44622,"GNPS","Impurity",61,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",121.0197251641
"150.0583","N/A","Positive","[M+H]+","1","FFEARJCKVFRZRR","CSCCC(C(=O)O)N","C5H11NO2S",NA,NA,"FFEARJCKVFRZRR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS005304%%CCMSLIB00000212570","2","2565",NA,NA,NA,NA,NA,NA,NA,46783,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",149.0510252925
"241.0311","N/A","Positive","[M+H]+","1","LEVWYRKDKASIDU","C(C(C(=O)O)N)SSCC(C(=O)O)N","C6H12N2O4S2",NA,NA,"LEVWYRKDKASIDU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS027003%%CCMSLIB00000214100","2","2082",NA,NA,NA,NA,NA,NA,NA,47098,"GNPS","Impurity",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",240.023824264
"116.0706","N/A","Positive","[M+H]+","1","ONIBWKKTOPOVIA","C1CC(NC1)C(=O)O","C5H9NO2",NA,NA,"ONIBWKKTOPOVIA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS028606%%CCMSLIB00000214253","2","1542",NA,NA,NA,NA,NA,NA,NA,47137,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",115.0633045383
"134.0448","N/A","Positive","[M+H]+","1","CKLJMWTZIZZHCS","C(C(C(=O)O)N)C(=O)O","C4H7NO4",NA,NA,"CKLJMWTZIZZHCS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS026801%%CCMSLIB00000214084","2","1279",NA,NA,NA,NA,NA,NA,NA,47092,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",133.0374837183
"133.0608","N/A","Positive","[M+H]+","1","DCXYFEDJOCDNAF","C(C(C(=O)O)N)C(=O)N","C4H8N2O3",NA,NA,"DCXYFEDJOCDNAF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS026703%%CCMSLIB00000214082","2","2764",NA,NA,NA,NA,NA,NA,NA,47091,"GNPS","Drug",13,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",132.0534681335
"148.0604","N/A","Positive","[M+H]+","1","WHUUTDBJXJRKMK","C(CC(=O)O)C(C(=O)O)N","C5H9NO4",NA,NA,"WHUUTDBJXJRKMK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS027204%%CCMSLIB00000214128","2","2678",NA,NA,NA,NA,NA,NA,NA,47102,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",147.0531337825
"147.0764","N/A","Positive","[M+H]+","1","ZDXPYRJPNDTMRX","C(CC(=O)N)C(C(=O)O)N","C5H10N2O3",NA,NA,"ZDXPYRJPNDTMRX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS027304%%CCMSLIB00000214135","2","1972",NA,NA,NA,NA,NA,NA,NA,47106,"GNPS","Impurity",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",146.0691181977
"132.1019","N/A","Positive","[M+H]+","1","SLXKOJJOQWFEFD","C(CCC(=O)O)CCN","C6H13NO2",NA,NA,"SLXKOJJOQWFEFD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS039204%%CCMSLIB00000215061","2","2059",NA,NA,NA,NA,NA,NA,NA,47343,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",131.0946046667
"146.1652","N/A","Positive","[M+H]+","1","ATHGHQPFGPMSJY","C(CCNCCCN)CN","C7H19N3",NA,NA,"ATHGHQPFGPMSJY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS034103%%CCMSLIB00000214632","2","1688",NA,NA,NA,NA,NA,NA,NA,47233,"GNPS","Drug",6,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",145.1578736255
"203.223","N/A","Positive","[M+H]+","1","PFNFFQXMRSDOHW","C(CCNCCCN)CNCCCN","C10H26N4",NA,NA,"PFNFFQXMRSDOHW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS034204%%CCMSLIB00000214640","2","2173",NA,NA,NA,NA,NA,NA,NA,47236,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",202.2157228554
"176.0706","N/A","Positive","[M+H]+","1","SEOVTRFCIGRIMH","C1=CC=C2C(=C1)C(=CN2)CC(=O)O","C10H9NO2",NA,NA,"SEOVTRFCIGRIMH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS025505%%CCMSLIB00000213946","2","2381",NA,NA,NA,NA,NA,NA,NA,47071,"GNPS","Drug",6,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",175.0633045383
"275.139","N/A","Positive","[M+H]+","1","AZEGJHGXTSUPPG","CC(C)[C@H](N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O","C15H18N2O3",NA,NA,"AZEGJHGXTSUPPG-AWEZNQCLSA-N",NA,NA,NA,"Massbank:PR304067%%CCMSLIB00005748522","2","1203",NA,NA,NA,NA,NA,NA,NA,36133,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",274.1317184545
"216.088","N/A","Positive","[M+H]+","1","QANMHLXAZMSUEX","C(Nc1[nH]cnc2ncnc12)c3ccco3","C10H9N5O",NA,NA,"QANMHLXAZMSUEX-UHFFFAOYSA-N",NA,NA,NA,"MLS000101228-01!Kinetin525-79-1%%CCMSLIB00000084774","2","23756",NA,NA,NA,NA,NA,NA,NA,46258,"GNPS","Drug",78,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",215.080685937
"275.0914","N/A","Positive","[M+H]+","1","VGEREEWJJVICBM","OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1","C15H14O5",NA,NA,"VGEREEWJJVICBM-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB03306-2233%%CCMSLIB00000426945","2","206.762",NA,NA,NA,NA,NA,NA,NA,44103,"GNPS","Drug",7,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","Chalcones and dihydrochalcones",274.0840995599
"287.055","N/A","Positive","[M+H]+","1","IQPNAANSBPBGFQ","C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O","C15H10O6",NA,NA,"IQPNAANSBPBGFQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS040410%%CCMSLIB00000215176","2","2091",NA,NA,NA,NA,NA,NA,NA,47354,"GNPS","Drug",6,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",286.0477140536
"255.0652","N/A","Positive","[M+H]+","1","ZQSIJRDFPHDXIC","C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O","C15H10O4",NA,NA,"ZQSIJRDFPHDXIC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS039704%%CCMSLIB00000215094","2","4738",NA,NA,NA,NA,NA,NA,NA,47348,"GNPS","Drug",25,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","Isoflav-2-enes",254.0578848094
"221.0921","N/A","Positive","[M+H]+","1","LDCYZAJDBXYCGN","N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O","C11H12N2O3",NA,NA,"LDCYZAJDBXYCGN-VIFPVBQESA-N",NA,NA,NA,"MLS002153452-01!5-Hydroxy-L-tryptophan145224-90-4%%CCMSLIB00000085728","2","34760",NA,NA,NA,NA,NA,NA,NA,46557,"GNPS","Drug",134,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",220.0847682619
"177.1022","N/A","Positive","[M+H]+","1","QZAYGJVTTNCVMB","C1=CC2=C(C=C1O)C(=CN2)CCN","C10H12N2O",NA,NA,"QZAYGJVTTNCVMB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS003403%%CCMSLIB00000212458","2","1631",NA,NA,NA,NA,NA,NA,NA,46745,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",176.0949390177
"419.1337","N/A","Positive","[M+H]+","1","AFHJQYHRLPMKHU","c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O","C21H22O9",NA,NA,"AFHJQYHRLPMKHU-OSYMLPPYSA-N",NA,NA,NA,"Massbank:NA002029%%CCMSLIB00005770946","2","165116.700195",NA,NA,NA,NA,NA,NA,NA,40639,"GNPS","Drug",4,"consensus","Benzenoids","Anthracenes","",418.1263583051
"355.154","N/A","Positive","[M+H]+","1","ORXQGKIUCDPEAJ","CC(C)=CCc(c(O)1)c(O)c(C(=O)C=Cc(c2)ccc(O)c2)c(OC)c1","C21H22O5",NA,NA,"ORXQGKIUCDPEAJ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:FIO01080%%CCMSLIB00005778079","2","1029982",NA,NA,NA,NA,NA,NA,NA,42746,"GNPS","Drug",13,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","Chalcones and dihydrochalcones",354.1466998167
"395.1489","N/A","Positive","[M+H]+","1","JUVIOZPCNVVQFO","CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC","C23H22O6",NA,NA,"JUVIOZPCNVVQFO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PB005743%%CCMSLIB00000222263","2","52902.896",NA,NA,NA,NA,NA,NA,NA,33039,"GNPS","Drug",115,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","Rotenoids",394.1416144388
"217.0495","N/A","Positive","[M+H]+","1","BGEBZHIAGXMEMV","COc1c2ccoc2cc3oc(=O)ccc13","C12H8O4",NA,NA,"BGEBZHIAGXMEMV-UHFFFAOYSA-N",NA,NA,NA,"MLS002454380-01!%%CCMSLIB00000080227","2","90492",NA,NA,NA,NA,NA,NA,NA,46233,"GNPS","Drug",136,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Furanocoumarins",216.0422347452
"625.2127","N/A","Positive","[M+H]+","1","FDHNLHLOJLLXDH","CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O","C29H36O15",NA,NA,"FDHNLHLOJLLXDH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PB006243%%CCMSLIB00000222528","2","15425.421",NA,NA,NA,NA,NA,NA,NA,33099,"GNPS","Drug",37,"consensus","","","",624.2053964871
"307.0812","N/A","Positive","[M+H]+","1","XMOCLSLCDHWDHP","O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1","C15H14O7",NA,NA,"XMOCLSLCDHWDHP-IUODEOHRSA-N",NA,NA,NA,"Massbank:NA001138%%CCMSLIB00005770528","2","165122.402344",NA,NA,NA,NA,NA,NA,NA,40552,"GNPS","Drug",3,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",306.0739288041
"145.1699","N/A","Positive","[M+H]+","1","PWGJDPKCLMLPJW","NCCCCCCCCN","C8H20N2",NA,NA,"PWGJDPKCLMLPJW-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755237","2","507172.993896",NA,NA,NA,NA,NA,NA,NA,37737,"GNPS","Drug",4,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",144.1626246524
"138.055","N/A","Positive","[M+H]+","1","XFDUHJPVQKIXHO","NC1=CC=CC(=C1)C(O)=O","C7H7NO2",NA,NA,"XFDUHJPVQKIXHO-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01891-1799%%CCMSLIB00000427117","2","244.799",NA,NA,NA,NA,NA,NA,NA,44172,"GNPS","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",137.0476544741
"298.0968","N/A","Positive","[M+H]+","1","WUUGFSXJNOTRMR","CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O","C11H15N5O3S",NA,NA,"WUUGFSXJNOTRMR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS067506%%CCMSLIB00000216912","2","2181",NA,NA,NA,NA,NA,NA,NA,47604,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides","5'-deoxy-5'-thionucleosides",297.0895360638
"341.0867","N/A","Positive","[M+H]+","1","XHCADAYNFIFUHF","C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O","C15H16O9",NA,NA,"XHCADAYNFIFUHF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS125112%%CCMSLIB00000220619","2","1841",NA,NA,NA,NA,NA,NA,NA,47924,"GNPS","Drug",4,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Coumarin glycosides",340.0794081125
"152.0567","N/A","Positive","[M+H]+","1","UYTPUPDQBNUYGX","C1=NC2=C(N1)C(=O)N=C(N2)N","C5H5N5O",NA,NA,"UYTPUPDQBNUYGX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS024002%%CCMSLIB00000213782","2","1684",NA,NA,NA,NA,NA,NA,NA,47041,"GNPS","Impurity",5,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",151.0493858086
"220.1193","N/A","Positive","[M+H]+","1","UZKQTCBAMSWPJD","CC(=CCNC1=NC=NC2=C1NC=N2)CO","C10H13N5O",NA,NA,"UZKQTCBAMSWPJD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS073104%%CCMSLIB00000217211","2","2667",NA,NA,NA,NA,NA,NA,NA,47677,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",219.1119860654
"665.1242","N/A","Positive","[M+H]+","1","BAWFJGJZGIEFAR","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N","C21H28N7O14P2",NA,NA,"BAWFJGJZGIEFAR-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS038606%%CCMSLIB00000215023","2","1677",NA,NA,NA,NA,NA,NA,NA,47328,"GNPS","Drug",8,"consensus","Nucleosides, nucleotides, and analogues","(5'->5')-dinucleotides","",664.1169226646
"183.0863","N/A","Positive","[M+H]+","1","FBPFZTCFMRRESA","C(C(C(C(C(CO)O)O)O)O)O","C6H14O6",NA,NA,"FBPFZTCFMRRESA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS119601%%CCMSLIB00000220216","2","2610",NA,NA,NA,NA,NA,NA,NA,47900,"GNPS","Impurity",8,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",182.079014182
"181.0707","N/A","Positive","[M+H]+","1","WQZGKKKJIJFFOK","OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O","C6H12O6",NA,NA,"WQZGKKKJIJFFOK-DVKNGEFBSA-N",NA,NA,NA,"HMDB:HMDB03345-2254%%CCMSLIB00000426932","2","197.133",NA,NA,NA,NA,NA,NA,NA,44100,"GNPS","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",180.0633641178
"204.1244","N/A","Positive","[M+H]+","1","HYVABZIGRDEKCD","CC(=CCNC1=NC=NC2=C1NC=N2)C","C10H13N5",NA,NA,"HYVABZIGRDEKCD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS003705%%CCMSLIB00000212475","2","2569",NA,NA,NA,NA,NA,NA,NA,46749,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",203.1170714433
"165.0757","N/A","Positive","[M+Na]+","1","PNNNRSAQSRJVSB","C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O","C6H12O5",NA,NA,"PNNNRSAQSRJVSB-BXKVDMCESA-N",NA,NA,NA,"Massbank:CE000428%%CCMSLIB00000205836","2","292595.943605",NA,NA,NA,NA,NA,NA,NA,29393,"GNPS","Drug",15,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",164.0684494957
"343.1235","N/A","Positive","[M+H]+","1","DLRVVLDZNNYCBX","C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O","C12H22O11",NA,NA,"DLRVVLDZNNYCBX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS124502%%CCMSLIB00000220560","2","1708",NA,NA,NA,NA,NA,NA,NA,47917,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",342.1161875493
"336.1666","N/A","Positive","[M+H]+","1","USVMJSALORZVDV","CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)C","C15H21N5O4",NA,NA,"USVMJSALORZVDV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS073806%%CCMSLIB00000217236","2","3097",NA,NA,NA,NA,NA,NA,NA,47683,"GNPS","Drug",12,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",335.1593301885
"343.1235","N/A","Positive","[M+H]+","1","HDTRYLNUVZCQOY","C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O","C12H22O11",NA,NA,"HDTRYLNUVZCQOY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS020209%%CCMSLIB00000213575","2","2307",NA,NA,NA,NA,NA,NA,NA,46987,"GNPS","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",342.1161875493
"343.1235","N/A","Positive","[M+H]+","1","GUBGYTABKSRVRQ","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O","C12H22O11",NA,NA,"GUBGYTABKSRVRQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS037903%%CCMSLIB00000214980","2","3027",NA,NA,NA,NA,NA,NA,NA,47320,"GNPS","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",342.1161875493
"104.0706","N/A","Positive","[M+H]+","1","BTCSSZJGUNDROE","C(CC(=O)O)CN","C4H9NO2",NA,NA,"BTCSSZJGUNDROE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS038905%%CCMSLIB00000215050","2","2070",NA,NA,NA,NA,NA,NA,NA,47338,"GNPS","Impurity",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",103.0633045383
"132.0655","N/A","Positive","[M+H]+","1","PMMYEEVYMWASQN","C1C(CNC1C(=O)O)O","C5H9NO3",NA,NA,"PMMYEEVYMWASQN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS036203%%CCMSLIB00000214790","2","2917",NA,NA,NA,NA,NA,NA,NA,47271,"GNPS","Drug",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",131.0582191604
"136.0427","N/A","Positive","[M+H]+","1","FFFHZYDWPBMWHY","NC(CCS)C(O)=O","C4H9NO2S",NA,NA,"FFFHZYDWPBMWHY-UHFFFAOYSA-N",NA,NA,NA,"HOMOCYSTEINE%%CCMSLIB00005883932","2","158126.478731",NA,NA,NA,NA,NA,NA,NA,44880,"GNPS","Drug",69,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",135.0353752283
"245.0768","N/A","Positive","[M+H]+","1","DRTQHJPVMGBUCF","C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O","C9H12N2O6",NA,NA,"DRTQHJPVMGBUCF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS036504%%CCMSLIB00000214823","2","1824",NA,NA,NA,NA,NA,NA,NA,47277,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","",244.0695121282
"308.0911","N/A","Positive","[M+H]+","1","RWSXRVCMGQZWBV","C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N","C10H17N3O6S",NA,NA,"RWSXRVCMGQZWBV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS027405%%CCMSLIB00000214143","2","2742",NA,NA,NA,NA,NA,NA,NA,47109,"GNPS","Drug",19,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",307.0837819839
"154.0169","N/A","Positive","[M+H]+","1","ADVPTQAUNPRNPO","N[C@H](C(O)=O)CS(O)=O","C3H7NO4S",NA,NA,"ADVPTQAUNPRNPO-REOHCLBHSA-N",NA,NA,NA,"Massbank:KO002536%%CCMSLIB00000217567","2","737624.5",NA,NA,NA,NA,NA,NA,NA,31810,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",153.0095544083
"168.9897","N/A","Positive","[M+H]+","1","DTBNBXWJWCWCIK","C=C(C(=O)O)OP(=O)(O)O","C3H5O6P",NA,NA,"DTBNBXWJWCWCIK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS062101%%CCMSLIB00000216552","2","1889",NA,NA,NA,NA,NA,NA,NA,47542,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",167.9823504031
"120.0655","N/A","Positive","[M+H]+","1","UKAUYVFTDYCKQA","C(CO)C(C(=O)O)N","C4H9NO3",NA,NA,"UKAUYVFTDYCKQA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS062803%%CCMSLIB00000216593","2","3020",NA,NA,NA,NA,NA,NA,NA,47549,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",119.0582191604
"132.0768","N/A","Positive","[M+H]+","1","CVSVTCORWBXHQV","CN(CC(=O)O)C(=N)N","C4H9N3O2",NA,NA,"CVSVTCORWBXHQV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS018406%%CCMSLIB00000213412","2","1659",NA,NA,NA,NA,NA,NA,NA,46955,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",131.0694525487
"133.0972","N/A","Positive","[M+H]+","1","AHLPHDHHMVZTML","C(CC(C(=O)O)N)CN","C5H12N2O2",NA,NA,"AHLPHDHHMVZTML-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS028504%%CCMSLIB00000214241","2","1230",NA,NA,NA,NA,NA,NA,NA,47133,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",132.0898536398
"198.0761","N/A","Positive","[M+H]+","1","WTDRDQBEARUVNC","C1=CC(=C(C=C1CC(C(=O)O)N)O)O","C9H11NO4",NA,NA,"WTDRDQBEARUVNC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS015502%%CCMSLIB00000213210","2","1727",NA,NA,NA,NA,NA,NA,NA,46891,"GNPS","Impurity",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",197.0687838467
"613.1592","N/A","Positive","[M+H]+","1","YPZRWBKMTBYPTK","C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N","C20H32N6O12S2",NA,NA,"YPZRWBKMTBYPTK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS023512%%CCMSLIB00000213741","2","1917",NA,NA,NA,NA,NA,NA,NA,47029,"GNPS","Impurity",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",612.1519379036
"399.1445","N/A","Positive","[M+H]+","1","MEFKEPWMEQBLKI","C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O","C15H22N6O5S",NA,NA,"MEFKEPWMEQBLKI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS090903%%CCMSLIB00000218539","2","1644",NA,NA,NA,NA,NA,NA,NA,47776,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides","5'-deoxy-5'-thionucleosides",398.1372145379
"330.0598","N/A","Positive","[M+H]+","1","IVOMOUWHDPKRLL","C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O","C10H12N5O6P",NA,NA,"IVOMOUWHDPKRLL-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS016512%%CCMSLIB00000213305","2","1318",NA,NA,NA,NA,NA,NA,NA,46914,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Cyclic purine nucleotides",329.0524956538
"348.0704","N/A","Positive","[M+H]+","1","UDMBCSSLTHHNCD","C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O","C10H14N5O7P",NA,NA,"UDMBCSSLTHHNCD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS011011%%CCMSLIB00000212847","2","1887",NA,NA,NA,NA,NA,NA,NA,46844,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",347.0630603401
"404.0255","N/A","Positive","[M+H]+","1","ZWIADYZPOWUWEW","C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O","C9H15N3O11P2",NA,NA,"ZWIADYZPOWUWEW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS019005%%CCMSLIB00000213495","2","1313",NA,NA,NA,NA,NA,NA,NA,46964,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",403.0181573602
"153.0757","N/A","Positive","[M+H]+","1","HEBKCHPVOIAQTA","C(C(C(C(CO)O)O)O)O","C5H12O5",NA,NA,"HEBKCHPVOIAQTA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS055001%%CCMSLIB00000216377","2","2341",NA,NA,NA,NA,NA,NA,NA,47527,"GNPS","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",152.0684494957
"786.1644","N/A","Positive","[M+H]+","1","VWWQXMAJTJZDQX","CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2","C27H33N9O15P2",NA,NA,"VWWQXMAJTJZDQX-UYBVJOGSSA-N",NA,NA,NA,"HMDB:HMDB01248-1483%%CCMSLIB00000426279","2","488.605",NA,NA,NA,NA,NA,NA,NA,43798,"GNPS","Drug",14,"consensus","Nucleosides, nucleotides, and analogues","Flavin nucleotides","",785.1571104576
"385.1289","N/A","Positive","[M+H]+","1","ZJUKTBDSGOFHSH","C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O","C14H20N6O5S",NA,NA,"ZJUKTBDSGOFHSH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033606%%CCMSLIB00000214594","2","3343",NA,NA,NA,NA,NA,NA,NA,47224,"GNPS","Drug",7,"consensus","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides","5'-deoxy-5'-thionucleosides",384.1215644737
"227.1139","N/A","Positive","[M+H]+","1","CQOVPNPJLQNMDC","C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN","C9H14N4O3",NA,NA,"CQOVPNPJLQNMDC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS097805%%CCMSLIB00000219148","2","1565",NA,NA,NA,NA,NA,NA,NA,47793,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Peptidomimetics","Hybrid peptides",226.1065663365
"666.132","N/A","Positive","[M+H]+","1","BOPGDPNILDQYTO","C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O","C21H29N7O14P2",NA,NA,"BOPGDPNILDQYTO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS067101%%CCMSLIB00000216884","2","2126",NA,NA,NA,NA,NA,NA,NA,47598,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","(5'->5')-dinucleotides","",665.1247476967
"261.037","N/A","Positive","[M+H]+","1","NBSCHQHZLSJFNQ","C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","C6H13O9P",NA,NA,"NBSCHQHZLSJFNQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS078509%%CCMSLIB00000217464","2","1524",NA,NA,NA,NA,NA,NA,NA,47717,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",260.0296945262
"193.0343","N/A","Positive","[M+H]+","1","ODBLHEXUDAPZAU","OC(C(CC(O)=O)C(O)=O)C(O)=O","C6H8O7",NA,NA,"ODBLHEXUDAPZAU-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00193-310%%CCMSLIB00000427124","2","948.519",NA,NA,NA,NA,NA,NA,NA,44173,"GNPS","Drug",39,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Tricarboxylic acids and derivatives",192.0269786115
"137.0458","N/A","Positive","[M+H]+","1","FDGQSTZJBFJUBT","C1=NC2=C(N1)C(=O)N=CN2","C5H4N4O",NA,NA,"FDGQSTZJBFJUBT-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS025203%%CCMSLIB00000213929","2","3886",NA,NA,NA,NA,NA,NA,NA,47068,"GNPS","Impurity",17,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",136.0384867713
"130.0863","N/A","Positive","[M+H]+","1","NILQLFBWTXNUOE","C1CCC(C1)(C(=O)O)N","C6H11NO2",NA,NA,"NILQLFBWTXNUOE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS000404%%CCMSLIB00000212320","2","2763",NA,NA,NA,NA,NA,NA,NA,46708,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",129.0789546025
"195.0652","N/A","Positive","[M+H]+","1","KSEBMYQBYZTDHS","COC1=C(C=CC(=C1)C=CC(=O)O)O","C10H10O4",NA,NA,"KSEBMYQBYZTDHS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS103902%%CCMSLIB00000219481","2","1733",NA,NA,NA,NA,NA,NA,NA,47852,"GNPS","Drug",5,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",194.0578848094
"214.0629","N/A","Positive","[M+H]+","1","KPYSYYIEGFHWSV","C1=CC(=CC=C1C(CC(=O)O)CN)Cl","C10H12ClNO2",NA,NA,"KPYSYYIEGFHWSV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS001706%%CCMSLIB00000212386","2","1831",NA,NA,NA,NA,NA,NA,NA,46722,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",213.0556323446
"181.076","N/A","Positive","[M+H]+","1","DGEZNRSVGBDHLK","C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1","C12H8N2",NA,NA,"DGEZNRSVGBDHLK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS002105%%CCMSLIB00000212412","2","3708",NA,NA,NA,NA,NA,NA,NA,46732,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Phenanthrolines","",180.0687242672
"177.0546","N/A","Positive","[M+H]+","1","HSHNITRMYYLLCV","CC1=CC(=O)OC2=C1C=CC(=C2)O","C10H8O3",NA,NA,"HSHNITRMYYLLCV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS007009%%CCMSLIB00000212649","2","1629",NA,NA,NA,NA,NA,NA,NA,46810,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Hydroxycoumarins",176.0473201231
"138.055","N/A","Positive","[M+H]+","1","RWZYAGGXGHYGMB","C1=CC=C(C(=C1)C(=O)O)N","C7H7NO2",NA,NA,"RWZYAGGXGHYGMB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS004206%%CCMSLIB00000212512","2","1810",NA,NA,NA,NA,NA,NA,NA,46761,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",137.0476544741
"180.0866","N/A","Positive","[M+H]+","1","MSWZFWKMSRAUBD","C(C1C(C(C(C(O1)O)N)O)O)O","C6H13NO5",NA,NA,"MSWZFWKMSRAUBD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS019901%%CCMSLIB00000213565","2","2198",NA,NA,NA,NA,NA,NA,NA,46985,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",179.079348533
"169.0972","N/A","Positive","[M+H]+","1","NHZMQXZHNVQTQA","CC1=NC=C(C(=C1O)CN)CO","C8H12N2O2",NA,NA,"NHZMQXZHNVQTQA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS009904%%CCMSLIB00000212784","2","2050",NA,NA,NA,NA,NA,NA,NA,46832,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridoxamines",168.0898536398
"133.0648","N/A","Positive","[M+H]+","1","KJPRLNWUNMBNBZ","O=C\C=C\C1=CC=CC=C1","C9H8O",NA,NA,"KJPRLNWUNMBNBZ-QPJJXVBHSA-N",NA,NA,NA,"HMDB:HMDB03441-2311%%CCMSLIB00000426686","2","342.724",NA,NA,NA,NA,NA,NA,NA,43981,"GNPS","Drug",9,"consensus","Phenylpropanoids and polyketides","Cinnamaldehydes","",132.0574908789
"260.053","N/A","Positive","[M+H]+","1","XHMJOUIAFHJHBW","C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O","C6H14NO8P",NA,NA,"XHMJOUIAFHJHBW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS011902%%CCMSLIB00000212899","2","2535",NA,NA,NA,NA,NA,NA,NA,46856,"GNPS","Drug",11,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",259.0456789414
"225.0757","N/A","Positive","[M+H]+","1","PCMORTLOPMLEFB","COC1=CC(=CC(=C1O)OC)C=CC(=O)O","C11H12O5",NA,NA,"PCMORTLOPMLEFB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS108802%%CCMSLIB00000219758","2","1891",NA,NA,NA,NA,NA,NA,NA,47874,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",224.0684494957
"688.1562","N/A","Positive","[M+H]+","1","KDTSHFARGAKYJN","CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O","C21H35N7O13P2S",NA,NA,"KDTSHFARGAKYJN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS015910%%CCMSLIB00000213245","2","3277",NA,NA,NA,NA,NA,NA,NA,46903,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",687.1488539572
"181.0495","N/A","Positive","[M+H]+","1","QAIPRVGONGVQAS","C1=CC(=C(C=C1C=CC(=O)O)O)O","C9H8O4",NA,NA,"QAIPRVGONGVQAS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS044608%%CCMSLIB00000215820","2","1471",NA,NA,NA,NA,NA,NA,NA,47419,"GNPS","Drug",3,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",180.0422347452
"489.1146","N/A","Positive","[M+H]+","1","RZZPDXZPRHQOCG","C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O","C14H26N4O11P2",NA,NA,"RZZPDXZPRHQOCG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS070706%%CCMSLIB00000217054","2","1643",NA,NA,NA,NA,NA,NA,NA,47632,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",488.1073067185
"823.4111","N/A","Positive","[M+H]+","1","LPLVUJXQOOQHMX","CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C","C42H62O16",NA,NA,"LPLVUJXQOOQHMX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS044012%%CCMSLIB00000215776","2","3522",NA,NA,NA,NA,NA,NA,NA,47412,"GNPS","Drug",10,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",822.4037619438
"284.0989","N/A","Positive","[M+H]+","1","NYHBQMYGNKIUIF","C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N","C10H13N5O5",NA,NA,"NYHBQMYGNKIUIF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS024106%%CCMSLIB00000213797","2","3351",NA,NA,NA,NA,NA,NA,NA,47045,"GNPS","Drug",11,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",283.0916445538
"269.088","N/A","Positive","[M+H]+","1","UGQMRVRMYYASKQ","C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O","C10H12N4O5",NA,NA,"UGQMRVRMYYASKQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS025609%%CCMSLIB00000213964","2","1276",NA,NA,NA,NA,NA,NA,NA,47075,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",268.0807455165
"349.0544","N/A","Positive","[M+H]+","1","GRSZFWQUAKGDAV","C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O","C10H13N4O8P",NA,NA,"GRSZFWQUAKGDAV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS025812%%CCMSLIB00000213997","2","2010",NA,NA,NA,NA,NA,NA,NA,47081,"GNPS","Drug",6,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",348.0470759249
"162.1125","N/A","Positive","[M+H]+","1","PHIQHXFUZVPYII","C[N+](C)(C)CC(CC(=O)[O-])O","C7H15NO3",NA,NA,"PHIQHXFUZVPYII-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS071705%%CCMSLIB00000217164","2","2632",NA,NA,NA,NA,NA,NA,NA,47660,"GNPS","Drug",11,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",161.105169353
"142.0975","N/A","Positive","[M+H]+","1","ZQISRDCJNBUVMM","C1=C(NC=N1)CC(CO)N","C6H11N3O",NA,NA,"ZQISRDCJNBUVMM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS027504%%CCMSLIB00000214155","2","2015",NA,NA,NA,NA,NA,NA,NA,47112,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",141.0901879908
"132.1019","N/A","Positive","[M+H]+","1","LRQKBLKVPFOOQJ","CCCCC(C(=O)O)N","C6H13NO2",NA,NA,"LRQKBLKVPFOOQJ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS028304%%CCMSLIB00000214224","2","2738",NA,NA,NA,NA,NA,NA,NA,47126,"GNPS","Drug",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",131.0946046667
"168.1747","N/A","Positive","[M+H]+","1","IMYZQPCYWPFTAG","CC1(C2CCC(C2)C1(C)NC)C","C11H21N",NA,NA,"IMYZQPCYWPFTAG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS029605%%CCMSLIB00000214308","2","2585",NA,NA,NA,NA,NA,NA,NA,47160,"GNPS","Drug",13,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",167.1673756793
"165.0546","N/A","Positive","[M+H]+","1","PMOWTIHVNWZYFI","C1=CC=C(C(=C1)C=CC(=O)O)O","C9H8O3",NA,NA,"PMOWTIHVNWZYFI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS031403%%CCMSLIB00000214429","2","2989",NA,NA,NA,NA,NA,NA,NA,47188,"GNPS","Drug",15,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",164.0473201231
"157.0244","N/A","Positive","[M+H]+","1","PXQPEWDEAKTCGB","C1=C(NC(=O)NC1=O)C(=O)O","C5H4N2O4",NA,NA,"PXQPEWDEAKTCGB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS031707%%CCMSLIB00000214456","2","1948",NA,NA,NA,NA,NA,NA,NA,47193,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",156.0170826272
"518.1704","N/A","Positive","[M+H]+","1","IVBHGBMCVLDMKU","CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O","C23H27N5O7S",NA,NA,"IVBHGBMCVLDMKU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS032208%%CCMSLIB00000214489","2","1990",NA,NA,NA,NA,NA,NA,NA,47200,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",517.1630949374
"140.0342","N/A","Positive","[M+H]+","1","BTJIUGUIPKRLHP","C1=CC(=CC=C1[N+](=O)[O-])O","C6H5NO3",NA,NA,"BTJIUGUIPKRLHP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS032508%%CCMSLIB00000214526","2","1391",NA,NA,NA,NA,NA,NA,NA,47201,"GNPS","Impurity",3,"consensus","Benzenoids","Phenols","Nitrophenols",139.026919032
"220.0005","N/A","Positive","[M+H]+","1","XZKIHKMTEMTJQX","C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O","C6H6NO6P",NA,NA,"XZKIHKMTEMTJQX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS070404%%CCMSLIB00000217036","2","1629",NA,NA,NA,NA,NA,NA,NA,47627,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",218.9932494404
"190.0458","N/A","Positive","[M+H]+","1","ASNFTDCKZKHJSW","C(C(C(=O)O)N)N1C(=O)NC(=O)O1","C5H7N3O5",NA,NA,"ASNFTDCKZKHJSW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033303%%CCMSLIB00000214568","2","1553",NA,NA,NA,NA,NA,NA,NA,47214,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",189.0385463508
"180.0325","N/A","Positive","[M+H]+","1","GBFLZEXEOZUWRN","C(C(C(=O)O)N)SCC(=O)O","C5H9NO4S",NA,NA,"GBFLZEXEOZUWRN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033801%%CCMSLIB00000214606","2","1303",NA,NA,NA,NA,NA,NA,NA,47227,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",179.0252044725
"127.0502","N/A","Positive","[M+H]+","1","RWQNBRDOKXIBIV","CC1=CNC(=O)NC1=O","C5H6N2O2",NA,NA,"RWQNBRDOKXIBIV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS036102%%CCMSLIB00000214782","2","1819",NA,NA,NA,NA,NA,NA,NA,47269,"GNPS","Impurity",5,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",126.0429034472
"608.0888","N/A","Positive","[M+H]+","1","LFTYTUAZOPRMMI","CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O","C17H27N3O17P2",NA,NA,"LFTYTUAZOPRMMI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS037010%%CCMSLIB00000214897","2","2448",NA,NA,NA,NA,NA,NA,NA,47301,"GNPS","Drug",8,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine nucleotide sugars",607.081545478
"104.0706","N/A","Positive","[M+H]+","1","FUOOLUPWFVMBKG","CC(C)(C(=O)O)N","C4H9NO2",NA,NA,"FUOOLUPWFVMBKG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS037503%%CCMSLIB00000214951","2","1458",NA,NA,NA,NA,NA,NA,NA,47312,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",103.0633045383
"335.0639","N/A","Positive","[M+H]+","1","DAYLJWODMCOQEW","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N","C11H15N2O8P",NA,NA,"DAYLJWODMCOQEW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS038706%%CCMSLIB00000215038","2","3079",NA,NA,NA,NA,NA,NA,NA,47334,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Pyridine nucleotides","Nicotinamide nucleotides",334.0565779787
"132.0655","N/A","Positive","[M+H]+","1","ZGXJTSGNIOSYLO","C(CC(=O)O)C(=O)CN","C5H9NO3",NA,NA,"ZGXJTSGNIOSYLO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS039102%%CCMSLIB00000215054","2","3190",NA,NA,NA,NA,NA,NA,NA,47340,"GNPS","Drug",15,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",131.0582191604
"417.118","N/A","Positive","[M+H]+","1","HKEAFJYKMMKDOR","C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O","C21H20O9",NA,NA,"HKEAFJYKMMKDOR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS043012%%CCMSLIB00000215613","2","1746",NA,NA,NA,NA,NA,NA,NA,47372,"GNPS","Drug",5,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","Isoflavonoid C-glycosides",416.1107082409
"417.118","N/A","Positive","[M+H]+","1","KYQZWONCHDNPDP","C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O","C21H20O9",NA,NA,"KYQZWONCHDNPDP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS043811%%CCMSLIB00000215752","2","1324",NA,NA,NA,NA,NA,NA,NA,47401,"GNPS","Drug",4,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","Isoflavonoid O-glycosides",416.1107082409
"306.2064","N/A","Positive","[M+H]+","1","YKPUWZUDDOIDPM","CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC","C18H27NO3",NA,NA,"YKPUWZUDDOIDPM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS044106%%CCMSLIB00000215788","2","1996",NA,NA,NA,NA,NA,NA,NA,47416,"GNPS","Drug",7,"consensus","Benzenoids","Phenols","Methoxyphenols",305.1990697382
"165.0546","N/A","Positive","[M+H]+","1","NGSWKAQJJWESNS","C1=CC(=CC=C1C=CC(=O)O)O","C9H8O3",NA,NA,"NGSWKAQJJWESNS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS114303%%CCMSLIB00000219906","2","2834",NA,NA,NA,NA,NA,NA,NA,47887,"GNPS","Drug",7,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",164.0473201231
"139.0502","N/A","Positive","[M+H]+","1","LOIYMIARKYCTBW","C1=C(NC=N1)C=CC(=O)O","C6H6N2O2",NA,NA,"LOIYMIARKYCTBW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS047305%%CCMSLIB00000216106","2","2614",NA,NA,NA,NA,NA,NA,NA,47465,"GNPS","Drug",10,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",138.0429034472
"148.0604","N/A","Positive","[M+H]+","1","VZXPDPZARILFQX","CC(=O)OCC(C(=O)O)N","C5H9NO4",NA,NA,"VZXPDPZARILFQX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS047704%%CCMSLIB00000216138","2","2705",NA,NA,NA,NA,NA,NA,NA,47475,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",147.0531337825
"348.0704","N/A","Positive","[M+H]+","1","LTFMZDNNPPEQNG","C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O","C10H14N5O7P",NA,NA,"LTFMZDNNPPEQNG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS048008%%CCMSLIB00000216154","2","1777",NA,NA,NA,NA,NA,NA,NA,47481,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine deoxyribonucleotides",347.0630603401
"248.0318","N/A","Positive","[M+H]+","1","NGVDGCNFYWLIFO","CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O","C8H10NO6P",NA,NA,"NGVDGCNFYWLIFO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS062003%%CCMSLIB00000216548","2","1392",NA,NA,NA,NA,NA,NA,NA,47541,"GNPS","Drug",5,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridine carboxaldehydes",247.0245495688
"168.0655","N/A","Positive","[M+H]+","1","RADKZDMFGJYCBB","CC1=NC=C(C(=C1O)C=O)CO","C8H9NO3",NA,NA,"RADKZDMFGJYCBB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS049203%%CCMSLIB00000216191","2","2056",NA,NA,NA,NA,NA,NA,NA,47489,"GNPS","Drug",10,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridine carboxaldehydes",167.0582191604
"277.1394","N/A","Positive","[M+H]+","1","ZDGJAHTZVHVLOT","C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N","C11H20N2O6",NA,NA,"ZDGJAHTZVHVLOT-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS050207%%CCMSLIB00000216220","2","1321",NA,NA,NA,NA,NA,NA,NA,47493,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",276.132112385
"165.0757","N/A","Positive","[M+H]+","1","SHZGCJCMOBCMKK","C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O","C6H12O5",NA,NA,"SHZGCJCMOBCMKK-DHVFOXMCSA-N",NA,NA,NA,"HMDB:HMDB00174-276%%CCMSLIB00000427246","2","184.208",NA,NA,NA,NA,NA,NA,NA,44223,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",164.0684494957
"220.1179","N/A","Positive","[M+H]+","1","GHOKWGTUZJEAQD","CC(C)(CO)C(C(=O)NCCC(=O)O)O","C9H17NO5",NA,NA,"GHOKWGTUZJEAQD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS100608%%CCMSLIB00000219297","2","2719",NA,NA,NA,NA,NA,NA,NA,47819,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",219.1106486614
"144.0478","N/A","Positive","[M+H]+","1","BKAWJIRCKVUVED","CC1=C(SC=N1)CCO","C6H9NOS",NA,NA,"BKAWJIRCKVUVED-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS065206%%CCMSLIB00000216738","2","2309",NA,NA,NA,NA,NA,NA,NA,47575,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Azoles","Thiazoles",143.0404606062
"131.1291","N/A","Positive","[M+H]+","1","QYPPJABKJHAVHS","C(CCN=C(N)N)CN","C5H14N4",NA,NA,"QYPPJABKJHAVHS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS066003%%CCMSLIB00000216800","2","2041",NA,NA,NA,NA,NA,NA,NA,47584,"GNPS","Drug",8,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",130.1218224702
"339.07","N/A","Positive","[M+H]+","1","NOTGFIUVDGNKRI","C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N","C9H15N4O8P",NA,NA,"NOTGFIUVDGNKRI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS066206%%CCMSLIB00000216821","2","2028",NA,NA,NA,NA,NA,NA,NA,47590,"GNPS","Drug",7,"consensus","Nucleosides, nucleotides, and analogues","Imidazole ribonucleosides and ribonucleotides","1-ribosyl-imidazolecarboxamides",338.0627259891
"269.0808","N/A","Positive","[M+H]+","1","HKQYGTCOTHHOMP","COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O","C16H12O4",NA,NA,"HKQYGTCOTHHOMP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS068010%%CCMSLIB00000216938","2","1726",NA,NA,NA,NA,NA,NA,NA,47608,"GNPS","Drug",4,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","O-methylated isoflavonoids",268.0735348736
"324.0591","N/A","Positive","[M+H]+","1","IERHLVCPSMICTF","C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O","C9H14N3O8P",NA,NA,"IERHLVCPSMICTF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS071010%%CCMSLIB00000217093","2","1878",NA,NA,NA,NA,NA,NA,NA,47636,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",323.0518269518
"364.0653","N/A","Positive","[M+H]+","1","RQFCJASXJCIDSX","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N","C10H14N5O8P",NA,NA,"RQFCJASXJCIDSX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS071411%%CCMSLIB00000217150","2","1687",NA,NA,NA,NA,NA,NA,NA,47656,"GNPS","Drug",6,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",363.0579749622
"251.0696","N/A","Positive","[M+H]+","1","RITKHVBHSGLULN","C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N","C8H14N2O5S",NA,NA,"RITKHVBHSGLULN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS074804%%CCMSLIB00000217280","2","1610",NA,NA,NA,NA,NA,NA,NA,47689,"GNPS","Impurity",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",250.0623182603
"118.0863","N/A","Positive","[M+H]+","1","JJMDCOVWQOJGCB","C(CCN)CC(=O)O","C5H11NO2",NA,NA,"JJMDCOVWQOJGCB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS075504%%CCMSLIB00000217339","2","2477",NA,NA,NA,NA,NA,NA,NA,47700,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",117.0789546025
"263.0526","N/A","Positive","[M+H]+","1","GACTWZZMVMUKNG","C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O","C6H15O9P",NA,NA,"GACTWZZMVMUKNG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS079211%%CCMSLIB00000217519","2","2499",NA,NA,NA,NA,NA,NA,NA,47730,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",262.0453445904
"150.1125","N/A","Positive","[M+H]+","1","GSEJCLTVZPLZKY","C(CO)N(CCO)CCO","C6H15NO3",NA,NA,"GSEJCLTVZPLZKY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS079904%%CCMSLIB00000217539","2","3996",NA,NA,NA,NA,NA,NA,NA,47734,"GNPS","Drug",9,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",149.105169353
"440.2772","N/A","Positive","[M+H]+","1","BWKILASWCLJPBO","CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O","C20H42NO7P",NA,NA,"BWKILASWCLJPBO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS081306%%CCMSLIB00000217623","2","4243",NA,NA,NA,NA,NA,NA,NA,47739,"GNPS","Drug",16,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphocholines",439.2698652181
"223.2056","N/A","Positive","[M+H]+","1","CRDAMVZIKSXKFV","CC(=CCCC(=CCCC(=CCO)C)C)C","C15H26O",NA,NA,"CRDAMVZIKSXKFV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS088104%%CCMSLIB00000218477","2","3197",NA,NA,NA,NA,NA,NA,NA,47768,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",222.1983414567
"163.0601","N/A","Positive","[M+H]+","1","NPOAOTPXWNWTSH","CC(O)(CC(O)=O)CC(O)=O","C6H10O5",NA,NA,"NPOAOTPXWNWTSH-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00355-568%%CCMSLIB00000426724","2","1146.464",NA,NA,NA,NA,NA,NA,NA,44000,"GNPS","Drug",30,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",162.0527994315
"115.0502","N/A","Positive","[M+H]+","1","OIVLITBTBDPEFK","C1CNC(=O)NC1=O","C4H6N2O2",NA,NA,"OIVLITBTBDPEFK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS099302%%CCMSLIB00000219227","2","2396",NA,NA,NA,NA,NA,NA,NA,47809,"GNPS","Drug",12,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",114.0429034472
"377.1456","N/A","Positive","[M+H]+","1","AUNGANRZJHBGPY","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O","C17H20N4O6",NA,NA,"AUNGANRZJHBGPY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS100404%%CCMSLIB00000219286","2","4626",NA,NA,NA,NA,NA,NA,NA,47816,"GNPS","Drug",22,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Alloxazines and isoalloxazines",376.1382603954
"153.0407","N/A","Positive","[M+H]+","1","HXNFUBHNUDHIGC","C1=C2C(=NC(=O)NC2=O)NN1","C5H4N4O2",NA,NA,"HXNFUBHNUDHIGC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS101002%%CCMSLIB00000219309","2","2390",NA,NA,NA,NA,NA,NA,NA,47824,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",152.0334013934
"118.0611","N/A","Positive","[M+H]+","1","BPMFZUMJYQTVII","C(C(=O)O)N=C(N)N","C3H7N3O2",NA,NA,"BPMFZUMJYQTVII-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS102502%%CCMSLIB00000219388","2","4642",NA,NA,NA,NA,NA,NA,NA,47842,"GNPS","Drug",14,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",117.0538024845
"139.039","N/A","Positive","[M+H]+","1","FJKROLUGYXJWQN","C1=CC(=CC=C1C(=O)O)O","C7H6O3",NA,NA,"FJKROLUGYXJWQN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS104008%%CCMSLIB00000219487","2","1368",NA,NA,NA,NA,NA,NA,NA,47854,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",138.0316700589
"190.071","N/A","Positive","[M+H]+","1","RFMMMVDNIPUKGG","CC(=O)NC(CCC(=O)O)C(=O)O","C7H11NO5",NA,NA,"RFMMMVDNIPUKGG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS104604%%CCMSLIB00000219523","2","1903",NA,NA,NA,NA,NA,NA,NA,47860,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",189.0636984688
"337.9022","N/A","Positive","[M+H]+","1","COESHZUDRKCEPA","C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N","C9H9Br2NO3",NA,NA,"COESHZUDRKCEPA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT210540%%CCMSLIB00000222593","2","1666",NA,NA,NA,NA,NA,NA,NA,43280,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",336.8948943604
"438.0557","N/A","Positive","[M+H]+","1","GMMLNKINDDUDCF","CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O","C12H23NO10S3",NA,NA,"GMMLNKINDDUDCF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS107512%%CCMSLIB00000219683","2","2328",NA,NA,NA,NA,NA,NA,NA,47872,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",437.0483840345
"224.1281","N/A","Positive","[M+H]+","1","GVEZIHKRYBHEFX","CC=CCC=CCCC(=O)C1C(O1)C(=O)N","C12H17NO3",NA,NA,"GVEZIHKRYBHEFX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS113004%%CCMSLIB00000219887","2","3200",NA,NA,NA,NA,NA,NA,NA,47884,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Epoxides","Oxirane carboxylic acids and derivatives",223.1208194172
"301.2162","N/A","Positive","[M+H]+","1","SHGAZHPCJJPHSC","CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C","C20H28O2",NA,NA,"SHGAZHPCJJPHSC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS124102%%CCMSLIB00000220555","2","3484",NA,NA,NA,NA,NA,NA,NA,47916,"GNPS","Impurity",18,"consensus","Lipids and lipid-like molecules","Prenol lipids","Retinoids",300.208906143
"397.3465","N/A","Positive","[M+H]+","1","MECHNRXZTMCUDQ","CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C","C28H44O",NA,NA,"MECHNRXZTMCUDQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS125304%%CCMSLIB00000220623","2","2421",NA,NA,NA,NA,NA,NA,NA,47926,"GNPS","Drug",17,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Vitamin D and derivatives",396.3391920345
"309.1121","N/A","Positive","[M+H]+","1","PJVWKTKQMONHTI","CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O","C19H16O4",NA,NA,"PJVWKTKQMONHTI-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM834702%%CCMSLIB00000841686","2","54390884.515626",NA,NA,NA,NA,NA,NA,NA,42873,"GNPS","Drug",29,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Hydroxycoumarins",308.104835002
"231.1492","N/A","Positive","[M+H]+","1","PXWLVJLKJGVOKE","CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1","C14H18N2O",NA,NA,"PXWLVJLKJGVOKE-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM855001%%CCMSLIB00000841883","2","1032311838.1875",NA,NA,NA,NA,NA,NA,NA,42918,"GNPS","Drug",43,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",230.1418892103
"249.1598","N/A","Positive","[M+H]+","1","JZQKKSLKJUAGIC","CC(C)NC[C@H](O)COc1cccc2[nH]ccc12","C14H20N2O2",NA,NA,"JZQKKSLKJUAGIC-NSHDSACASA-N",NA,NA,NA,"MLS001056774-01!S(?)-Pindolol%%CCMSLIB00000086181","2","199780",NA,NA,NA,NA,NA,NA,NA,46676,"GNPS","Drug",120,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",248.1524538966
"373.285","N/A","Positive","[M+H]+","1","DBEPLOCGEIEOCV","CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C","C23H36N2O2",NA,NA,"DBEPLOCGEIEOCV-WSBQPABSSA-N",NA,NA,NA,"MLS001165768-01!FINASTERIDE98319-26-7%%CCMSLIB00000084792","2","1291728",NA,NA,NA,NA,NA,NA,NA,46262,"GNPS","Drug",195,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",372.2776544102
"227.1543","N/A","Positive","[M+H]+","1","OUBMGJOQLXMSNT","CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1","C15H18N2",NA,NA,"OUBMGJOQLXMSNT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU242503%%CCMSLIB00005777052","2","1485912",NA,NA,NA,NA,NA,NA,NA,42591,"GNPS","Drug",32,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",226.1469745882
"273.1849","N/A","Positive","[M+H]+","1","VOXZDWNPVJITMN","[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","C18H24O2",NA,NA,"VOXZDWNPVJITMN-SFFUCWETSA-N",NA,NA,NA,"HMDB:HMDB00429-634%%CCMSLIB00000426838","2","363.534",NA,NA,NA,NA,NA,NA,NA,44053,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",272.1776060146
"299.2006","N/A","Positive","[M+H]+","1","VIKNJXKGJWUCNN","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C","C20H26O2",NA,NA,"VIKNJXKGJWUCNN-XGXHKTLJSA-N",NA,NA,NA,"Norethisterone / norethindrone","2","13240",NA,NA,NA,NA,NA,NA,NA,27083,"MASSBANK_EU","Impurity",111,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",298.1932560788
"167.0703","N/A","Positive","[M+H]+","1","NUVBSKCKDOMJSU","CCOC(=O)C1=CC=C(O)C=C1","C9H10O3",NA,NA,"NUVBSKCKDOMJSU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU236701%%CCMSLIB00005776493","2","40980",NA,NA,NA,NA,NA,NA,NA,42404,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",166.0629701873
"195.1016","N/A","Positive","[M+H]+","1","QFOHBWFCKVYLES","CCCCOC(=O)C1=CC=C(O)C=C1","C11H14O3",NA,NA,"QFOHBWFCKVYLES-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU236806%%CCMSLIB00005777213","2","23036",NA,NA,NA,NA,NA,NA,NA,42655,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",194.0942703157
"289.2162","N/A","Positive","[M+H]+","1","MUMGGOZAMZWBJJ","CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O","C19H28O2",NA,NA,"MUMGGOZAMZWBJJ-UHFFFAOYSA-N",NA,NA,NA,"MLS000113817-01!%%CCMSLIB00000080480","2","223940",NA,NA,NA,NA,NA,NA,NA,46242,"GNPS","Impurity",115,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",288.208906143
"269.1536","N/A","Positive","[M+H]+","1","RGLYKWWBQGJZGM","CC/C(=C(/CC)\c1ccc(O)cc1)/c2ccc(O)cc2","C18H20O2",NA,NA,"RGLYKWWBQGJZGM-ISLYRVAYSA-N",NA,NA,NA,"MLS000028447-01!%%CCMSLIB00000085010","2","54024",NA,NA,NA,NA,NA,NA,NA,46328,"GNPS","Drug",149,"consensus","Phenylpropanoids and polyketides","Stilbenes","",268.1463058862
"341.2111","N/A","Positive","[M+H]+","1","UJVLDDZCTMKXJK","CC12CCC3C(C=CC4=CC(=O)CCC34C)C1CCC21CCC(=O)O1","C22H28O3",NA,NA,"UJVLDDZCTMKXJK-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM873101%%CCMSLIB00000842000","2","249728193.656249",NA,NA,NA,NA,NA,NA,NA,42964,"GNPS","Drug",116,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",340.2038207651
"287.2006","N/A","Positive","[M+H]+","1","AEMFNILZOJDQLW","[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C","C19H26O2",NA,NA,"AEMFNILZOJDQLW-QAGGRKNESA-N",NA,NA,NA,"HMDB:HMDB00053-86%%CCMSLIB00000426343","2","434.5",NA,NA,NA,NA,NA,NA,NA,43827,"GNPS","Impurity",17,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",286.1932560788
"230.1751","N/A","Positive","[M+H]+","1","QLHULAHOXSSASE","CCC(C)OC(=O)N1CCCCC1CCO","C12H23NO3",NA,NA,"QLHULAHOXSSASE-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM882501%%CCMSLIB00000842075","2","687602316.1875",NA,NA,NA,NA,NA,NA,NA,42988,"GNPS","Drug",18,"consensus","Organoheterocyclic compounds","Piperidines","Piperidinecarboxylic acids and derivatives",229.1677696098
"327.1526","N/A","Positive","[M+H]+","1","NOSIYYJFMPDDSA","[H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1","C19H22N2OS",NA,NA,"NOSIYYJFMPDDSA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771527","2","24721.213777",NA,NA,NA,NA,NA,NA,NA,40906,"GNPS","Drug",13,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",326.1452600287
"417.2609","N/A","Positive","[M+H]+","1","IDBPHNDTYPBSNI","[H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1","C21H32N6O3",NA,NA,"IDBPHNDTYPBSNI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771587","2","24502.709077",NA,NA,NA,NA,NA,NA,NA,40941,"GNPS","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",416.2535649247
"256.0968","N/A","Positive","[M+H]+","1","SOYCMDCMZDHQFP","[H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1","C15H13NO3",NA,NA,"SOYCMDCMZDHQFP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771605","2","73911.812816",NA,NA,NA,NA,NA,NA,NA,40946,"GNPS","Drug",48,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",255.0895192888
"353.2224","N/A","Positive","[M+H]+","1","LKYQLAWMNBFNJT","[H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1","C22H28N2O2",NA,NA,"LKYQLAWMNBFNJT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771549","2","10618.66501",NA,NA,NA,NA,NA,NA,NA,40920,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",352.2150541534
"540.2875","N/A","Positive","[M+H]+","1","XZNUGFQTQHRASN","N[C@@H]1[C@@H](O[C@H]2O[C@H]3[C@@H](O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](N)[C@@H](CO)O4)[C@@H](NC)[C@H]3O)C[C@H]2N)[C@H](O)[C@@H](O)[C@H](N)C1","C21H41N5O11",NA,NA,"XZNUGFQTQHRASN-XQENGBIVSA-N",NA,NA,NA,"Apramycin_50eV%%CCMSLIB00005723253","2","1830249.293996",NA,NA,NA,NA,NA,NA,NA,47962,"GNPS","Drug",199,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",539.2802331852
"308.222","N/A","Positive","[M+H]+","1","NWIUTZDMDHAVTP","CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1","C18H29NO3",NA,NA,"NWIUTZDMDHAVTP-UHFFFAOYSA-N",NA,NA,NA,"1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol%%CCMSLIB00000079100","2","475448",NA,NA,NA,NA,NA,NA,NA,46094,"GNPS","Drug",123,"consensus","Benzenoids","Phenols","Tyrosols and derivatives",307.2147198024
"453.3363","N/A","Positive","[M+H]+","1","AHMMSNQYOPMLSX","[H]C(C(C([H])([H])[H])14)(C(C([H])(C([H])([H])C4([H])[H])2)([H])C(C([H])([H])C(=C([H])3)C2(C([H])([H])[H])C(=C(C(=O)3)[H])[H])([H])[H])C(C(C1(OC(C(C(C([H])([H])C([H])([H])C([H])([H])C(C(C(C([H])=C([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])([H])[H]","C30H44O3",NA,NA,"AHMMSNQYOPMLSX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771390","2","48053.939039",NA,NA,NA,NA,NA,NA,NA,40825,"GNPS","Drug",36,"consensus","","","",452.3290212787
"365.1166","N/A","Positive","[M+H]+","1","MAEIEVLCKWDQJH","CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O","C17H20N2O5S",NA,NA,"MAEIEVLCKWDQJH-UHFFFAOYSA-N",NA,NA,NA,"MLS001148265-01!%%CCMSLIB00000085571","2","479880",NA,NA,NA,NA,NA,NA,NA,46505,"GNPS","Drug",172,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",364.1092684529
"468.3108","N/A","Positive","[M+H]+","1","RMRJXGBAOAMLHD","C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]","C29H41NO4",NA,NA,"RMRJXGBAOAMLHD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771459","2","19276.123998",NA,NA,NA,NA,NA,NA,NA,40866,"GNPS","Drug",33,"consensus","Benzenoids","Phenanthrenes and derivatives","",467.3035348097
"386.2551","N/A","Positive","[M+H]+","1","QWCRAEMEVRGPNT","[H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1","C21H31N5O2",NA,NA,"QWCRAEMEVRGPNT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771438","2","24999.482895",NA,NA,NA,NA,NA,NA,NA,40856,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",385.2477512653
"387.3621","N/A","Positive","[M+H]+","1","HVYWMOMLDIMFJA","[H]C(C([H])([H])C([H])([H])C([H])([H])C(C(C4([H])[H])([H])C(C([H])([H])[H])(C3([H])[H])C(C4([H])[H])([H])C([H])(C([H])(C3([H])[H])1)C([H])([H])C([H])=C(C([H])([H])2)C1(C([H])([H])C([H])([H])C([H])(O[H])2)C([H])([H])[H])(C([H])([H])[H])[H])(C([H])([H])[H])C([H])([H])[H]","C27H46O",NA,NA,"HVYWMOMLDIMFJA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771541","2","14460.690979",NA,NA,NA,NA,NA,NA,NA,40914,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Cholestane steroids",386.3548420987
"469.0765","N/A","Positive","[M+H]+","1","IMZMKUWMOSJXDT","[H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1","C23H16O11",NA,NA,"IMZMKUWMOSJXDT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771547","2","36121.335139",NA,NA,NA,NA,NA,NA,NA,40919,"GNPS","Drug",48,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",468.0692373567
"549.3058","N/A","Positive","[M+H]+","1","XQCGNURMLWFQJR","C(OC(C([H])([H])1)([H])C(O[H])([H])C([H])(OC1(OC([H])(C([H])([H])2)C(C(O[H])(C([H])([H])6)C(C(C5(C6([H])[H])[H])([H])C([H])([H])C(C(C5(O[H])3)(C([H])([H])[H])C(C(=C([H])4)C(OC(=O)4)([H])[H])(C([H])([H])C3([H])[H])[H])([H])[H])(C([H])=O)C([H])([H])2)([H])[H])[H])C([H])([H])[H])([H])([H])[H]","C30H44O9",NA,NA,"XQCGNURMLWFQJR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771469","2","50353.347442",NA,NA,NA,NA,NA,NA,NA,40872,"GNPS","Drug",22,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",548.2985090113
"528.1864","N/A","Positive","[M+H]+","1","STQGQHZAVUOBTE","Oc(c34)c(c1c(O)c3c(c(c(OC)5)c(ccc5)c4=O)=O)C[C@](C(C)=O)(C[C@@H]1OC(C2)O[C@@H](C)[C@@H](O)[C@@H](N)2)O","C27H29NO10",NA,NA,"STQGQHZAVUOBTE-UHFFFAOYSA-N",NA,NA,NA,"Daunorubicin","2","1699",NA,NA,NA,NA,NA,NA,NA,27440,"MASSBANK_EU","Impurity",5,"consensus","Phenylpropanoids and polyketides","Anthracyclines","",527.1791221571
"584.2867","N/A","Positive","[M+H]+","1","LUZRJRNZXALNLM","[H]C(N13)(C(O4)(N(C(C(N([H])C(=O)C([H])(C([H])([H])5)C(N(C([H])(C8([H])[H])C5([H])c(c([H])7)c(c86)c(c([H])c7[H])n([H])c([H])6)C([H])([H])[H])([H])[H])4C([H])([H])[H])=O)C(C3=O)([H])C([H])([H])c(c2[H])c(c(c(c([H])2)[H])[H])[H])O[H])C([H])([H])C([H])([H])C1([H])[H]","C33H37N5O5",NA,NA,"LUZRJRNZXALNLM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771577","2","21368.425951",NA,NA,NA,NA,NA,NA,NA,40936,"GNPS","Drug",17,"consensus","Alkaloids and derivatives","Ergoline and derivatives","Lysergic acids and derivatives",583.2794453242
"324.1594","N/A","Positive","[M+H]+","1","ZXFQRFXLFWWKLX","[H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2","C20H21NO3",NA,NA,"ZXFQRFXLFWWKLX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771513","2","16248.532082",NA,NA,NA,NA,NA,NA,NA,40896,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Flavonoids","O-methylated flavonoids",323.1521195456
"453.2537","N/A","Positive","[M+H]+","1","HYPPXZBJBPSRLK","C(C(c(c4)cccc4)(c(c3)cccc3)CCN(C1)CCC(C(OCC)=O)(c(c2)cccc2)C1)#N","C30H32N2O2",NA,NA,"HYPPXZBJBPSRLK-UHFFFAOYSA-N",NA,NA,NA,"Diphenoxylate","2","9782",NA,NA,NA,NA,NA,NA,NA,27445,"MASSBANK_EU","Drug",80,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylacetonitriles",452.2463542818
"544.1813","N/A","Positive","[M+H]+","1","AOJJSUZBOXZQNB","COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO","C27H29NO11",NA,NA,"AOJJSUZBOXZQNB-VTZDEGQISA-N",NA,NA,NA,"EPIRUBICIN%%CCMSLIB00000078961","2","303612",NA,NA,NA,NA,NA,NA,NA,46006,"GNPS","Impurity",167,"consensus","Phenylpropanoids and polyketides","Anthracyclines","",543.1740367792
"377.2071","N/A","Positive","[M+H]+","1","GBXSMTUPTTWBMN","CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O","C20H28N2O5",NA,NA,"GBXSMTUPTTWBMN-XIRDDKMYSA-N",NA,NA,NA,"MassbankEU:SM861601%%CCMSLIB00000841937","2","271719401.859375",NA,NA,NA,NA,NA,NA,NA,42947,"GNPS","Impurity",29,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",376.1997980197
"349.1758","N/A","Positive","[M+H]+","1","LZFZMUMEGBBDTC","C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O","C18H24N2O5",NA,NA,"LZFZMUMEGBBDTC-QEJZJMRPSA-N",NA,NA,NA,"ENALAPRILAT%%CCMSLIB00000079116","2","133072",NA,NA,NA,NA,NA,NA,NA,46104,"GNPS","Impurity",143,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",348.1684978913
"280.1768","N/A","Positive","[M+H]+","1","AWKLBIOQCIORSB","[H]C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])n(c([H])2)c(C(=O)1)c(n2)N(C([H])([H])[H])C(=O)N(C([H])([H])[H])1","C13H21N5O2",NA,NA,"AWKLBIOQCIORSB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771515","2","101184.586762",NA,NA,NA,NA,NA,NA,NA,40897,"GNPS","Drug",57,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",279.1695009443
"304.1543","N/A","Positive","[M+H]+","1","LSLYOANBFKQKPT","[H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])(O[H])c(c([H])1)c([H])c(O[H])c([H])c(O[H])1","C17H21NO4",NA,NA,"LSLYOANBFKQKPT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771392","2","13052.264084",NA,NA,NA,NA,NA,NA,NA,40827,"GNPS","Impurity",4,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",303.1470341677
"442.147","N/A","Positive","[M+H]+","1","OVBPIULPVIDEAO","Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1","C19H19N7O6",NA,NA,"OVBPIULPVIDEAO-LBPRGKRZSA-N",NA,NA,NA,"MLS001304016-01!%%CCMSLIB00000079419","2","77800",NA,NA,NA,NA,NA,NA,NA,46202,"GNPS","Drug",164,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",441.1396573789
"302.1751","N/A","Positive","[M+H]+","1","BMUKKTUHUDJSNZ","[H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1","C18H23NO3",NA,NA,"BMUKKTUHUDJSNZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771593","2","52550.296274",NA,NA,NA,NA,NA,NA,NA,40943,"GNPS","Drug",36,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",301.1677696098
"430.2588","N/A","Positive","[M+H]+","1","VYVKHNNGDFVQGA","CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1","C25H35NO5",NA,NA,"VYVKHNNGDFVQGA-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM852303%%CCMSLIB00000841857","2","700772783.625",NA,NA,NA,NA,NA,NA,NA,42903,"GNPS","Drug",20,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",429.2514992392
"219.1339","N/A","Positive","[M+H]+","1","NPPQSCRMBWNHMW","[H]N([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])OC(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]","C9H18N2O4",NA,NA,"NPPQSCRMBWNHMW-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771531","2","14709.053963",NA,NA,NA,NA,NA,NA,NA,40908,"GNPS","Impurity",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",218.1266330766
"574.233","N/A","Positive","[M+H]+","1","YFGBQHOOROIVKG","[H]C([H])(c(c2[H])c(c(c(c2[H])O[H])[H])[H])C([H])(N([H])[H])C(N(C(C(N(C(C(N(C(C([H])([H])c(c1[H])c(c(c(c1[H])[H])[H])[H])([H])C(N(C([H])(C(=O)O[H])C([H])([H])C(SC([H])([H])[H])([H])[H])[H])=O)[H])=O)([H])[H])[H])=O)([H])[H])[H])=O","C27H35N5O7S",NA,NA,"YFGBQHOOROIVKG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771517","2","33338.554147",NA,NA,NA,NA,NA,NA,NA,40898,"GNPS","Drug",27,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",573.2256951942
"455.1786","N/A","Positive","[M+H]+","1","FBOZXECLQNJBKD","CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O","C20H22N8O5",NA,NA,"FBOZXECLQNJBKD-ZDUSSCGKSA-N",NA,NA,NA,"MLS002154208-01!Methotrexate59-05-2%%CCMSLIB00000085727","2","771900",NA,NA,NA,NA,NA,NA,NA,46556,"GNPS","Drug",169,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",454.1712918583
"340.202","N/A","Positive","[M+H]+","1","UNBRKDKAWYKMIV","CCC(CO)NC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34","C20H25N3O2",NA,NA,"UNBRKDKAWYKMIV-UHFFFAOYSA-N",NA,NA,NA,"MLS000756415-01!Methergine%%CCMSLIB00000085698","2","674924",NA,NA,NA,NA,NA,NA,NA,46546,"GNPS","Drug",186,"consensus","Alkaloids and derivatives","Ergoline and derivatives","Lysergic acids and derivatives",339.1946530623
"275.2006","N/A","Positive","[M+H]+","1","NPAGDVCDWIYMMC","C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@H]1O","C18H26O2",NA,NA,"NPAGDVCDWIYMMC-IZPLOLCNSA-N",NA,NA,NA,"19-Nortestosterone%%CCMSLIB00000079002","2","768404",NA,NA,NA,NA,NA,NA,NA,46036,"GNPS","Drug",181,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",274.1932560788
"309.054","N/A","Positive","[M+H]+","1","HYWYRSMBCFDLJT","CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]","C13H12N2O5S",NA,NA,"HYWYRSMBCFDLJT-UHFFFAOYSA-N",NA,NA,NA,"MLS001148268-01!51803-78-2%%CCMSLIB00000085268","2","115332",NA,NA,NA,NA,NA,NA,NA,46414,"GNPS","Drug",162,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",308.0466681961
"294.1125","N/A","Positive","[M+H]+","1","OFPXSFXSNFPTHF","OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3","C18H15NO3",NA,NA,"OFPXSFXSNFPTHF-UHFFFAOYSA-N",NA,NA,NA,"OXAPROZIN%%CCMSLIB00000078946","2","916952",NA,NA,NA,NA,NA,NA,NA,45993,"GNPS","Drug",152,"consensus","Organoheterocyclic compounds","Azoles","Oxazoles",293.105169353
"341.1985","N/A","Positive","[M+H]+","1","CQRKVVAGMJJJSR","C[N+]1(CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C","C21H26NO3",NA,NA,"CQRKVVAGMJJJSR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771244","2","24750.902969",NA,NA,NA,NA,NA,NA,NA,40738,"GNPS","Drug",19,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",340.1912447061
"459.2741","N/A","Positive","[M+H]+","1","HUMXXHTVHHLNRO","[H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O","C27H38O6",NA,NA,"HUMXXHTVHHLNRO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771539","2","80911.908016",NA,NA,NA,NA,NA,NA,NA,40912,"GNPS","Drug",101,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",458.2668149524
"218.1903","N/A","Positive","[M+H]+","1","OJCPSBCUMRIPFL","[H]C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)N(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])1","C15H23N",NA,NA,"OJCPSBCUMRIPFL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771525","2","11592.600007",NA,NA,NA,NA,NA,NA,NA,40904,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",217.1830257435
"377.2071","N/A","Positive","[M+H]+","1","ZTVQQQVZCWLTDF","[H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1","C20H28N2O5",NA,NA,"ZTVQQQVZCWLTDF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771355","2","28194.144975",NA,NA,NA,NA,NA,NA,NA,40806,"GNPS","Drug",25,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",376.1997980197
"333.1656","N/A","Positive","[M+H]+","1","UNFWWIHTNXNPBV","[H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1","C14H24N2O7",NA,NA,"UNFWWIHTNXNPBV-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771553","2","129617.103872",NA,NA,NA,NA,NA,NA,NA,40923,"GNPS","Drug",83,"consensus","Organoheterocyclic compounds","Dioxanes","1,4-dioxanes",332.1583271355
"582.2729","N/A","Positive","[M+H]+","1","UCSJYZPVAKXKNQ","[H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1","C21H39N7O12",NA,NA,"UCSJYZPVAKXKNQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771334","2","10590.408997",NA,NA,NA,NA,NA,NA,NA,40795,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",581.2656457535
"335.1754","N/A","Positive","[M+H]+","1","QMGVPVSNSZLJIA","[H]c(c([H])7)c([H])c(c(c([H])7)1)N(C(=O)5)C([H])(C([H])42)C1(C([H])([H])6)C([H])(N3C([H])([H])6)C([H])([H])C([H])(C(=C([H])C([H])([H])OC([H])(C([H])([H])5)4)C([H])([H])3)2","C21H22N2O2",NA,NA,"QMGVPVSNSZLJIA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771472","2","94844.103517",NA,NA,NA,NA,NA,NA,NA,40874,"GNPS","Drug",135,"consensus","Alkaloids and derivatives","Strychnos alkaloids","",334.1681039608
"387.2101","N/A","Positive","[M+H]+","1","GGCSSNBKKAUURC","[H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1","C22H30N2O2S",NA,NA,"GGCSSNBKKAUURC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771576","2","19306.600937",NA,NA,NA,NA,NA,NA,NA,40935,"GNPS","Drug",19,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",386.2027749076
"516.2989","N/A","Positive","[M+H]+","1","WBWWGRHZICKQGZ","C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C","C26H45NO7S",NA,NA,"WBWWGRHZICKQGZ-HZAMXZRMSA-N",NA,NA,NA,"Spectral%%CCMSLIB00005489814","2","102998",NA,NA,NA,NA,NA,NA,NA,44254,"GNPS","Drug",185,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",515.2916494944
"345.2424","N/A","Positive","[M+H]+","1","PDMMFKSKQVNJMI","[H]C([H])([H])C([H])([H])C(=O)OC([H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])([H])3)C(C([H])([H])[H])(C([H])([H])2)C(=C([H])C(=O)C([H])([H])2)C([H])([H])1","C22H32O3",NA,NA,"PDMMFKSKQVNJMI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005771404","2","51062.723707",NA,NA,NA,NA,NA,NA,NA,40834,"GNPS","Drug",47,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",344.2351208935
"265.1911","N/A","Positive","[M+H]+","1","GKCBAIGFKIBETG","CCCCNc1ccc(cc1)C(=O)OCCN(C)C","C15H24N2O2",NA,NA,"GKCBAIGFKIBETG-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM862001%%CCMSLIB00000841941","2","397079017.75",NA,NA,NA,NA,NA,NA,NA,42949,"GNPS","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",264.183754025
"181.072","N/A","Positive","[M+H]+","1","YAPQBXQYLJRXSA","CN1C=NC2=C1C(=O)NC(=O)N2C","C7H8N4O2",NA,NA,"YAPQBXQYLJRXSA-UHFFFAOYSA-N",NA,NA,NA,"THEOBROMINE%%CCMSLIB00005884722","2","2975347.471718",NA,NA,NA,NA,NA,NA,NA,45364,"GNPS","Drug",109,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",180.0647015218
"444.1774","N/A","Positive","[M+H]+","1","GFBKORZTTCHDGY","CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C/CCN4CCN(C)CC4)/c2c1","C23H29N3O2S2",NA,NA,"GFBKORZTTCHDGY-UWVJOHFNSA-N",NA,NA,NA,"MLS000028463-01!CIS-THIOTHIXENE%%CCMSLIB00000085866","2","1815808",NA,NA,NA,NA,NA,NA,NA,46600,"GNPS","Drug",187,"consensus","Organoheterocyclic compounds","Benzothiopyrans","1-benzothiopyrans",443.1700945707
"256.1808","N/A","Positive","[M+H]+","1","UFLGIAIHIAPJJC","CN(C)CCN(Cc1ccccc1)c2ccccn2","C16H21N3",NA,NA,"UFLGIAIHIAPJJC-UHFFFAOYSA-N",NA,NA,NA,"""N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine""%%CCMSLIB00000079210","2","593872",NA,NA,NA,NA,NA,NA,NA,46165,"GNPS","Drug",22,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylamines",255.1735236897
"863.2029","N/A","Positive","[M+NH4]+","1","IPQVTOJGNYVQEO","OC(=O)c(c8)cc(c(c38)C(c(c(C([H])(C([H])(c67)c(c(C(c(c(cc(c7)C(O)=O)O)6)=O)4)cccc4OC(C(O)5)OC(CO)C(C5O)O)3)2)c(ccc2)OC(C(O)1)OC(CO)C(C1O)O)=O)O","C42H38O20",NA,NA,"IPQVTOJGNYVQEO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:TY000201%%CCMSLIB00000223356","2","5428188",NA,NA,NA,NA,NA,NA,NA,33264,"GNPS","Drug",28,"consensus","Benzenoids","Anthracenes","Anthracenecarboxylic acids and derivatives",862.1956196618
"677.244","N/A","Positive","[M+H]+","1","TZJALUIVHRYQQB","COc1ccc(cc1)c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O","C33H40O15",NA,NA,"TZJALUIVHRYQQB-XLRXWWTNSA-N",NA,NA,NA,"ICARIIN%%CCMSLIB00000078936","2","357568",NA,NA,NA,NA,NA,NA,NA,45985,"GNPS","Drug",193,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",676.2366966155
"481.1704","N/A","Positive","[M+NH4]+","1","YKRGDOXKVOZESV","OCC(C(O)6)OC(C(O)C(O)6)OC(C1)(C(C)34)C(COC(=O)c(c5)cccc5)(C([H])2O4)C([H])1C(O)(C3)O2","C23H28O11",NA,NA,"YKRGDOXKVOZESV-UHFFFAOYSA-N",NA,NA,NA,"Massbank:TY000238%%CCMSLIB00000223361","2","136013375",NA,NA,NA,NA,NA,NA,NA,33266,"GNPS","Drug",28,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",480.1631377419
"191.1179","N/A","Positive","[M+H]+","1","ANJTVLIZGCUXLD","C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2","C11H14N2O",NA,NA,"ANJTVLIZGCUXLD-DTWKUNHWSA-N",NA,NA,NA,"Massbank:NA003385%%CCMSLIB00005770685","2","149226.203614",NA,NA,NA,NA,NA,NA,NA,40590,"GNPS","Drug",13,"consensus","Alkaloids and derivatives","Lupin alkaloids","Cytisine and derivatives",190.1105890819
"340.1543","N/A","Positive","[M+H]+","1","XQYZDYMELSJDRZ","COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC","C20H21NO4",NA,NA,"XQYZDYMELSJDRZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:NA003409%%CCMSLIB00005770454","2","4141897.903078",NA,NA,NA,NA,NA,NA,NA,40539,"GNPS","Drug",122,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","Benzylisoquinolines",339.1470341677
"235.2169","N/A","Positive","[M+H]+","1","SLRCCWJSBJZJBV","C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1","C15H26N2",NA,NA,"SLRCCWJSBJZJBV-ZQDZILKHSA-N",NA,NA,NA,"Massbank:NA000260%%CCMSLIB00005770917","2","41991.299012",NA,NA,NA,NA,NA,NA,NA,40635,"GNPS","Drug",3,"consensus","Alkaloids and derivatives","Lupin alkaloids","Sparteine, lupanine, and related alkaloids",234.209574845
"484.123","N/A","Positive","[M+H]+","1","YSEXMKHXIOCEJA","CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br","C24H26BrN3O3",NA,NA,"YSEXMKHXIOCEJA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:BML00301%%CCMSLIB00000204868","2","4557",NA,NA,NA,NA,NA,NA,NA,29107,"GNPS","Drug",44,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Indoloquinolines",483.1157303165
"276.1707","N/A","Positive","[M+H]+","1","PIJVFDBKTWXHHD","CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1","C15H21N3O2",NA,NA,"PIJVFDBKTWXHHD-HIFRSBDPSA-N",NA,NA,NA,"MLS001304022-01!%%CCMSLIB00000086126","2","341688",NA,NA,NA,NA,NA,NA,NA,46659,"GNPS","Drug",152,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Pyrroloindoles",275.1633529339
"327.2067","N/A","Positive","[M+H]+","1","LJOQGZACKSYWCH","CC[C@H]1CN2CCC1C[C@@H]2[C@H](O)c3ccnc4ccc(OC)cc34","C20H26N2O2",NA,NA,"LJOQGZACKSYWCH-DMHQBCLBSA-N",NA,NA,NA,"MLS002207156-01!Hydroquinine522-66-7%%CCMSLIB00000084802","2","402444",NA,NA,NA,NA,NA,NA,NA,46267,"GNPS","Drug",184,"consensus","Alkaloids and derivatives","Cinchona alkaloids","",326.1994040892
"353.0786","N/A","Positive","[M+H]+","1","DDUHZTYCFQRHIY","COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl","C17H17ClO6",NA,NA,"DDUHZTYCFQRHIY-RBHXEPJQSA-N",NA,NA,NA,"MLS001304062-01!Griseofulvin126-07-8%%CCMSLIB00000086004","2","349780",NA,NA,NA,NA,NA,NA,NA,46637,"GNPS","Drug",187,"consensus","Organoheterocyclic compounds","Benzofurans","",352.0713419883
"172.1193","N/A","Positive","[M+H]+","1","KJHOZAZQWVKILO","C1COCCN1C(=N)N=C(N)N","C6H13N5O",NA,NA,"KJHOZAZQWVKILO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:BML00485%%CCMSLIB00000204931","2","511",NA,NA,NA,NA,NA,NA,NA,29129,"GNPS","Drug",3,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",171.1119860654
"355.2016","N/A","Positive","[M+H]+","1","BLGXFZZNTVWLAY","COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","C21H26N2O3",NA,NA,"BLGXFZZNTVWLAY-DKJBZYCGSA-N",NA,NA,NA,"MLS001332620-01!CORYNANTHINE483-10-3%%CCMSLIB00000085214","2","939844",NA,NA,NA,NA,NA,NA,NA,46396,"GNPS","Drug",191,"consensus","Alkaloids and derivatives","Yohimbine alkaloids","",354.1943187113
"612.318","N/A","Positive","[M+H]+","1","DEQITUUQPICUMR","CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C","C35H41N5O5",NA,NA,"DEQITUUQPICUMR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:BML00492%%CCMSLIB00000204935","2","16724",NA,NA,NA,NA,NA,NA,NA,29132,"GNPS","Drug",20,"consensus","Alkaloids and derivatives","Ergoline and derivatives","Lysergic acids and derivatives",611.3107454526
"391.2479","N/A","Positive","[M+H]+","1","SHIBSTMRCDJXLN","C[C@]12[C@H](CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H]1O)C5=CC(=O)OC5","C23H34O5",NA,NA,"SHIBSTMRCDJXLN-KCZCNTNESA-N",NA,NA,NA,"MLS002154050-01!Digoxigenin1672-46-4%%CCMSLIB00000085497","2","248160",NA,NA,NA,NA,NA,NA,NA,46484,"GNPS","Drug",180,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",390.2406002019
"327.2067","N/A","Positive","[M+H]+","1","CJDRUOGAGYHKKD","CC[C@@H]1[C@@H](O)N2[C@@H]3CC45[C@H](O)C3C1C[C@H]2[C@@H]5N(C)c6ccccc64","C20H26N2O2",NA,NA,"CJDRUOGAGYHKKD-FCXWBZPOSA-N",NA,NA,NA,"MLS002153901-01!Ajmaline4360-12-7%%CCMSLIB00000085520","2","1521116",NA,NA,NA,NA,NA,NA,NA,46492,"GNPS","Drug",196,"consensus","Alkaloids and derivatives","Ajmaline-sarpagine alkaloids","",326.1994040892
"409.1493","N/A","Positive","[M+H]+","1","FPUXKXIZEIDQKW","O=C1[C@]([C@]2([C@@](O1)(CC34[C@@]52C(O[C@@]3(C[C@](C64[C@@H](OC([C@]6(O)[H])=O)O5)(C(C)(C)C)[H])[H])=O)[H])O)(C)[H]","C20H24O9",NA,NA,"FPUXKXIZEIDQKW-VTPWKYHPSA-N",NA,NA,NA,"Ginkgolide%%CCMSLIB00000078395","2","158164",NA,NA,NA,NA,NA,NA,NA,45853,"GNPS","Drug",189,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",408.1420083693
"233.1285","N/A","Positive","[M+H]+","1","DRLFMBDRBRZALE","CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC","C13H16N2O2",NA,NA,"DRLFMBDRBRZALE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS126305%%CCMSLIB00000220691","2","4736",NA,NA,NA,NA,NA,NA,NA,47931,"GNPS","Drug",18,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",232.1211537682
"315.1889","N/A","Positive","[M+H]+","1","YEHCICAEULNIGD","CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34","C19H26N2S",NA,NA,"YEHCICAEULNIGD-MZMPZRCHSA-N",NA,NA,NA,"""(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline""%%CCMSLIB00000079239","2","511852",NA,NA,NA,NA,NA,NA,NA,46178,"GNPS","Drug",170,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Indoloquinolines",314.181645535
"546.2698","N/A","Positive","[M+H]+","1","HYFHYPWGAURHIV","COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC","C29H39NO9",NA,NA,"HYFHYPWGAURHIV-JFIAXGOJSA-N",NA,NA,NA,"HOMOHARRINGTONINE%%CCMSLIB00000079065","2","1634048",NA,NA,NA,NA,NA,NA,NA,46075,"GNPS","Drug",181,"consensus","Alkaloids and derivatives","Cephalotaxus alkaloids","",545.262457856
"351.2067","N/A","Positive","[M+H]+","1","DDNCQMVWWZOMLN","CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45","C22H26N2O2",NA,NA,"DDNCQMVWWZOMLN-IRLDBZIGSA-N",NA,NA,NA,"MLS001076294-01!VINPOCETINE%%CCMSLIB00000085265","2","3517412",NA,NA,NA,NA,NA,NA,NA,46413,"GNPS","Impurity",195,"consensus","Alkaloids and derivatives","Eburnan-type alkaloids","",350.1994040892
"372.1805","N/A","Positive","[M+H]+","1","NNJPGOLRFBJNIW","CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c3ccc(OC)c(=O)cc13","C21H25NO5",NA,NA,"NNJPGOLRFBJNIW-HNNXBMFYSA-N",NA,NA,NA,"MLS001332501-01!DEMECOLCINE%%CCMSLIB00000085399","2","407944",NA,NA,NA,NA,NA,NA,NA,46453,"GNPS","Drug",198,"consensus","Hydrocarbon derivatives","Tropones","",371.1732489182
"206.1387","N/A","Positive","[M+H]+","1","SNPLKNRPJHDVJA","CC(C)(CO)C(O)C(=O)NCCCO","C9H19NO4",NA,NA,"SNPLKNRPJHDVJA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU085106%%CCMSLIB00005766452","2","10673419.626464",NA,NA,NA,NA,NA,NA,NA,39776,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty amides",205.1313841035
"308.0642","N/A","Positive","[M+H]+","1","NCMVOABPESMRCP","NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1","C9H14N3O7P",NA,NA,"NCMVOABPESMRCP-SHYZEUOFSA-N",NA,NA,NA,"2'-DEOXYCYTIDINE%%CCMSLIB00005883801","2","111217.820662",NA,NA,NA,NA,NA,NA,NA,44766,"GNPS","Drug",95,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine deoxyribonucleotides",307.0569123297
"253.0931","N/A","Positive","[M+H]+","1","MRWXACSTFXYYMV","OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c2)c(n3)c(cnc3)n2","C10H12N4O4",NA,NA,"MRWXACSTFXYYMV-FDDDBJFASA-N",NA,NA,NA,"Massbank:KO009216%%CCMSLIB00000221344","2","3579415.03",NA,NA,NA,NA,NA,NA,NA,32802,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",252.0858308944
"305.0656","N/A","Positive","[M+H]+","1","CXQWRCVTCMQVQX","C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O","C15H12O7",NA,NA,"CXQWRCVTCMQVQX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS069609%%CCMSLIB00000216991","2","2466",NA,NA,NA,NA,NA,NA,NA,47616,"GNPS","Drug",11,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",304.0582787399
"403.2479","N/A","Positive","[M+H]+","1","OHXPGWPVLFPUSM","C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O","C24H34O5",NA,NA,"OHXPGWPVLFPUSM-KLRNGDHRSA-N",NA,NA,NA,"MLS001076501-01!%%CCMSLIB00000085428","2","451324",NA,NA,NA,NA,NA,NA,NA,46465,"GNPS","Drug",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",402.2406002019
"319.0247","N/A","Positive","[M+H]+","1","XHSQDZXAVJRBMX","OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23","C12H12Cl2N2O4",NA,NA,"XHSQDZXAVJRBMX-DDHJBXDOSA-N",NA,NA,NA,"""MLS002153177-01!5,6-Dichlorobenzimidazole%%CCMSLIB00000085973","2","461248",NA,NA,NA,NA,NA,NA,NA,46627,"GNPS","Drug",183,"consensus","Nucleosides, nucleotides, and analogues","Benzimidazole ribonucleosides and ribonucleotides","",318.017388304
"170.0118","N/A","Positive","[M+H]+","1","XVOYSCVBGLVSOL","NC(CS(O)(=O)=O)C(O)=O","C3H7NO5S",NA,NA,"XVOYSCVBGLVSOL-UHFFFAOYSA-N",NA,NA,NA,"L-CYSTEIC%%CCMSLIB00005884196","2","303413.556936",NA,NA,NA,NA,NA,NA,NA,45036,"GNPS","Drug",37,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",169.0044690304
"216.1019","N/A","Positive","[M+H]+","1","JPZXHKDZASGCLU","C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)N","C13H13NO2",NA,NA,"JPZXHKDZASGCLU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:BML01664%%CCMSLIB00000205372","2","11318",NA,NA,NA,NA,NA,NA,NA,29258,"GNPS","Drug",33,"consensus","Benzenoids","Naphthalenes","",215.0946046667
"286.1438","N/A","Positive","[M+H]+","1","MXXWOMGUGJBKIW","O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3","C17H19NO3",NA,NA,"MXXWOMGUGJBKIW-YPCIICBESA-N",NA,NA,NA,"MLS002153830-01!%%CCMSLIB00000079567","2","708788",NA,NA,NA,NA,NA,NA,NA,46208,"GNPS","Drug",122,"consensus","Alkaloids and derivatives","","",285.1364694814
"241.0859","N/A","Positive","[M+H]+","1","ZLHVIYHWWQYJID","C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O","C15H12O3",NA,NA,"ZLHVIYHWWQYJID-UHFFFAOYSA-N",NA,NA,NA,"Massbank:BML01715%%CCMSLIB00000205386","2","777",NA,NA,NA,NA,NA,NA,NA,29261,"GNPS","Drug",4,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",240.0786202515
"281.1172","N/A","Positive","[M+H]+","1","SFBODOKJTYAUCM","CC(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3","C18H16O3",NA,NA,"SFBODOKJTYAUCM-UHFFFAOYSA-N",NA,NA,NA,"MLS001146879-01!35212-22-7%%CCMSLIB00000085356","2","1142848",NA,NA,NA,NA,NA,NA,NA,46440,"GNPS","Drug",181,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","Isoflav-2-enes",280.1099203799
"222.0972","N/A","Positive","[M+H]+","1","OVRNDRQMDRJTHS","CC(=O)NC1C(C(C(OC1O)CO)O)O","C8H15NO6",NA,NA,"OVRNDRQMDRJTHS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS047603%%CCMSLIB00000216128","2","2947",NA,NA,NA,NA,NA,NA,NA,47471,"GNPS","Drug",9,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",221.0899132193
"266.1196","N/A","Positive","[M+H]+","1","JZRWCGZRTZMZEH","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO","C12H17N4OS",NA,NA,"JZRWCGZRTZMZEH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS035006%%CCMSLIB00000214673","2","3013",NA,NA,NA,NA,NA,NA,NA,47246,"GNPS","Drug",12,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",265.1122828786
"110.06","N/A","Positive","[M+H]+","1","CDAWCLOXVUBKRW","C1=CC=C(C(=C1)N)O","C6H7NO",NA,NA,"CDAWCLOXVUBKRW-UHFFFAOYSA-N",NA,NA,NA,"2-AMINOPHENOL%%CCMSLIB00005883549","2","6099472.385419",NA,NA,NA,NA,NA,NA,NA,44550,"GNPS","Impurity",23,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",109.052739852
"94.0651","N/A","Positive","[M+H]+","1","PAYRUJLWNCNPSJ","C1=CC=C(C=C1)N","C6H7N",NA,NA,"PAYRUJLWNCNPSJ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS017205%%CCMSLIB00000213353","2","3329",NA,NA,NA,NA,NA,NA,NA,46933,"GNPS","Impurity",10,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",93.0578252299
"108.0808","N/A","Positive","[M+H]+","1","WGQKYBSKWIADBV","NCC1=CC=CC=C1","C7H9N",NA,NA,"WGQKYBSKWIADBV-UHFFFAOYSA-N",NA,NA,NA,"BENZYLAMINE%%CCMSLIB00005883489","2","65213.150407",NA,NA,NA,NA,NA,NA,NA,44502,"GNPS","Drug",123,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",107.0734752941
"223.0754","N/A","Positive","[M+H]+","1","VHBFFQKBGNRLFZ","O=c1cc(oc2ccccc12)c3ccccc3","C15H10O2",NA,NA,"VHBFFQKBGNRLFZ-UHFFFAOYSA-N",NA,NA,NA,"MLS002177804-01!%%CCMSLIB00000080397","2","415432",NA,NA,NA,NA,NA,NA,NA,46239,"GNPS","Drug",141,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",222.0680555652
"119.0604","N/A","Positive","[M+H]+","1","HYZJCKYKOHLVJF","N1C=NC2=CC=CC=C12","C7H6N2",NA,NA,"HYZJCKYKOHLVJF-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM812005%%CCMSLIB00000841542","2","258421857.5",NA,NA,NA,NA,NA,NA,NA,42845,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Benzimidazoles","",118.053074203
"74.0964","N/A","Positive","[M+H]+","1","HQABUPZFAYXKJW","CCCCN","C4H11N",NA,NA,"HQABUPZFAYXKJW-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM817603%%CCMSLIB00000841571","2","10363136.103515",NA,NA,NA,NA,NA,NA,NA,42848,"GNPS","Drug",5,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",73.0891253583
"161.0597","N/A","Positive","[M+H]+","1","PSGQCCSGKGJLRL","CC1=CC(=O)OC2=CC=CC=C12","C10H8O2",NA,NA,"PSGQCCSGKGJLRL-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM821501%%CCMSLIB00000841606","2","2630624.966065",NA,NA,NA,NA,NA,NA,NA,42858,"GNPS","Drug",13,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","",160.052405501
"214.0896","N/A","Positive","[M+H]+","1","IPRJXAGUEGOFGG","CCCCNS(=O)(=O)C1=CC=CC=C1","C10H15NO2S",NA,NA,"IPRJXAGUEGOFGG-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM878901%%CCMSLIB00000842040","2","170275745.40625",NA,NA,NA,NA,NA,NA,NA,42980,"GNPS","Drug",17,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",213.0823254209
"110.06","N/A","Positive","[M+H]+","1","PLIKAWJENQZMHA","C1=CC(=CC=C1N)O","C6H7NO",NA,NA,"PLIKAWJENQZMHA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS003001%%CCMSLIB00000212437","2","1848",NA,NA,NA,NA,NA,NA,NA,46740,"GNPS","Impurity",5,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",109.052739852
"100.1121","N/A","Positive","[M+H]+","1","PAFZNILMFXTMIY","NC1CCCCC1","C6H13N",NA,NA,"PAFZNILMFXTMIY-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM826601%%CCMSLIB00000841643","2","29029739.796875",NA,NA,NA,NA,NA,NA,NA,42865,"GNPS","Drug",4,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Cyclohexylamines",99.1047754225
"166.0863","N/A","Positive","[M+H]+","1","BLFLLBZGZJTVJG","CCOC(=O)C1=CC=C(C=C1)N","C9H11NO2",NA,NA,"BLFLLBZGZJTVJG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS017505%%CCMSLIB00000213383","2","2720",NA,NA,NA,NA,NA,NA,NA,46945,"GNPS","Drug",13,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",165.0789546025
"225.1135","N/A","Positive","[M+H]+","1","UQVKZNNCIHJZLS","Cn1c2c(ncc(c2)c2ccccc2)nc1N","C13H12N4",NA,NA,"UQVKZNNCIHJZLS-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:UA000903%%CCMSLIB00000579116","2","3286656.6",NA,NA,NA,NA,NA,NA,NA,42831,"GNPS","Drug",21,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Phenylpyridines",224.106172406
"294.2064","N/A","Positive","[M+H]+","1","RGOVYLWUIBMPGK","CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1","C17H27NO3",NA,NA,"RGOVYLWUIBMPGK-UHFFFAOYSA-N",NA,NA,NA,"MLS002153373-01!N-Vanillylnonanamide2444-46-4%%CCMSLIB00000084872","2","526828",NA,NA,NA,NA,NA,NA,NA,46289,"GNPS","Drug",121,"consensus","Benzenoids","Phenols","Methoxyphenols",293.1990697382
"88.0757","N/A","Positive","[M+H]+","1","YNAVUWVOSKDBBP","C1COCCN1","C4H9NO",NA,NA,"YNAVUWVOSKDBBP-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM836501%%CCMSLIB00000841697","2","80051488.601562",NA,NA,NA,NA,NA,NA,NA,42874,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Oxazinanes","Morpholines",87.0683899162
"489.0435","N/A","Positive","[M+H]+","1","RYLHNOVXKPXDIP","FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1NC(=O)NC(=O)C1=C(F)C=CC=C1F","C21H11ClF6N2O3",NA,NA,"RYLHNOVXKPXDIP-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM848701%%CCMSLIB00000841820","2","49260757.683593",NA,NA,NA,NA,NA,NA,NA,42882,"GNPS","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",488.0362151398
"477.2303","N/A","Positive","[M+H]+","1","RDOIQAHITMMDAJ","CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1","C29H33ClN2O2",NA,NA,"RDOIQAHITMMDAJ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB04999-2431%%CCMSLIB00000426802","2","152.993",NA,NA,NA,NA,NA,NA,NA,44037,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",476.2230320239
"311.1543","N/A","Positive","[M+H]+","1","OCAPBUJLXMYKEJ","c1cn(cn1)C(c2ccccc2)c3ccc(cc3)c4ccccc4","C22H18N2",NA,NA,"OCAPBUJLXMYKEJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001074074-01!60628-96-8%%CCMSLIB00000084838","2","2040416",NA,NA,NA,NA,NA,NA,NA,46279,"GNPS","Drug",191,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",310.1469745882
"376.9859","N/A","Positive","[M+H]+","1","JBDGDEWWOUBZPM","NC1=C(Br)C=C(Br)C=C1CNC1CCC(O)CC1","C13H18Br2N2O",NA,NA,"JBDGDEWWOUBZPM-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM849201%%CCMSLIB00000841826","2","666835.710936",NA,NA,NA,NA,NA,NA,NA,42886,"GNPS","Impurity",7,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",375.9785644103
"470.3054","N/A","Positive","[M+H]+","1","MJJALKDDGIKVBE","CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1","C32H39NO2",NA,NA,"MJJALKDDGIKVBE-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM849302%%CCMSLIB00000841827","2","587363875.71875",NA,NA,NA,NA,NA,NA,NA,42887,"GNPS","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",469.2980555013
"264.1758","N/A","Positive","[M+H]+","1","DKMFBWQBDIGMHM","CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1","C16H22FNO",NA,NA,"DKMFBWQBDIGMHM-UHFFFAOYSA-N",NA,NA,NA,"Metylperon%%CCMSLIB00000079226","2","804284",NA,NA,NA,NA,NA,NA,NA,46172,"GNPS","Drug",100,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",263.1685185335
"361.1394","N/A","Positive","[M+H]+","1","PVHUJELLJLJGLN","C1=CC(=CC(=C1)[N+]([O-])=O)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OCC","C18H20N2O6",NA,NA,"PVHUJELLJLJGLN-UHFFFAOYSA-N",NA,NA,NA,"Nitrendipine%%CCMSLIB00000078489","2","365564",NA,NA,NA,NA,NA,NA,NA,45890,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",360.132112385
"491.2323","N/A","Positive","[M+H]+","1","WIGIZIANZCJQQY","CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O","C24H34N4O5S",NA,NA,"WIGIZIANZCJQQY-RUCARUNLSA-N",NA,NA,NA,"MLS001076674-01!GLIMEPIRIDE%%CCMSLIB00000085185","2","771260",NA,NA,NA,NA,NA,NA,NA,46382,"GNPS","Impurity",153,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",490.2249669127
"552.1911","N/A","Positive","[M+H]+","1","GJPICJJJRGTNOD","COC1=CC=CC=C1OC1=C(OCCO)N=C(N=C1NS(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=NC=CC=N1","C27H29N5O6S",NA,NA,"GJPICJJJRGTNOD-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM851503%%CCMSLIB00000841846","2","332472008.921874",NA,NA,NA,NA,NA,NA,NA,42898,"GNPS","Drug",139,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",551.1838303795
"426.1691","N/A","Positive","[M+H]+","1","FGXWKSZFVQUSTL","C(CCN1CCC(CC1)N2C3=C(NC2=O)C=C(C=C3)Cl)N4C(NC5=C4C=CC=C5)=O","C22H24ClN5O2",NA,NA,"FGXWKSZFVQUSTL-UHFFFAOYSA-N",NA,NA,NA,"Domperidone%%CCMSLIB00000078476","2","29980",NA,NA,NA,NA,NA,NA,NA,45882,"GNPS","Drug",43,"consensus","Organoheterocyclic compounds","Benzimidazoles","",425.1618287506
"294.1601","N/A","Positive","[M+H]+","1","FELGMEQIXOGIFQ","Cc1nccn1C[C@@H]2CCc3c(C2=O)c4ccccc4n3C","C18H19N3O",NA,NA,"FELGMEQIXOGIFQ-ZDUSSCGKSA-N",NA,NA,NA,"MLS001165674-01!ondansetron%%CCMSLIB00000085757","2","1461220",NA,NA,NA,NA,NA,NA,NA,46565,"GNPS","Drug",187,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",293.1527882476
"322.0663","N/A","Positive","[M+H]+","1","GKTWGGQPFAXNFI","COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl","C16H16ClNO2S",NA,NA,"GKTWGGQPFAXNFI-HNNXBMFYSA-N",NA,NA,NA,"MLS001195633-01!clopidogrel%%CCMSLIB00000086145","2","1745352",NA,NA,NA,NA,NA,NA,NA,46663,"GNPS","Impurity",165,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",321.059003163
"294.1713","N/A","Positive","[M+H]+","1","YBBLVLTVTVSKRW","C1=C(C=C(C=C1CN2C=NC=N2)C(C)(C)C#N)C(C)(C)C#N","C17H19N5",NA,NA,"YBBLVLTVTVSKRW-UHFFFAOYSA-N",NA,NA,NA,"Anastrozole","2","1031",NA,NA,NA,NA,NA,NA,NA,24787,"MASSBANK_EU","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",293.1640216359
"474.1734","N/A","Positive","[M+H]+","1","GZUITABIAKMVPG","Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1","C28H27NO4S",NA,NA,"GZUITABIAKMVPG-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM853603%%CCMSLIB00000841870","2","317661229.929688",NA,NA,NA,NA,NA,NA,NA,42911,"GNPS","Drug",30,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",473.1660550503
"496.3996","N/A","Positive","[M+H]+","1","AHLBNYSZXLDEJQ","CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O","C29H53NO5",NA,NA,"AHLBNYSZXLDEJQ-FWEHEUNISA-N",NA,NA,NA,"MLS002207022-01!ORLISTAT96829-58-2%%CCMSLIB00000085631","2","277280",NA,NA,NA,NA,NA,NA,NA,46527,"GNPS","Impurity",152,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",495.392349817
"311.131","N/A","Positive","[M+H]+","1","JAUOIFJMECXRGI","Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1","C19H19ClN2",NA,NA,"JAUOIFJMECXRGI-UHFFFAOYSA-N",NA,NA,NA,"""8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine""%%CCMSLIB00000079237","2","360656",NA,NA,NA,NA,NA,NA,NA,46176,"GNPS","Impurity",185,"consensus","Organoheterocyclic compounds","Benzocycloheptapyridines","",310.1236523303
"414.9933","N/A","Positive","[M+H]+","1","BYBLEWFAAKGYCD","Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1","C18H14Cl4N2O",NA,NA,"BYBLEWFAAKGYCD-UHFFFAOYSA-N",NA,NA,NA,"MLS002222203-01!Miconazole%%CCMSLIB00000086157","2","2210628",NA,NA,NA,NA,NA,NA,NA,46666,"GNPS","Drug",100,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",413.9859999219
"279.1452","N/A","Positive","[M+H]+","1","BYPFEZZEUUWMEJ","CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O","C13H18N4O3",NA,NA,"BYPFEZZEUUWMEJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001201764-01!%%CCMSLIB00000085717","2","122604",NA,NA,NA,NA,NA,NA,NA,46551,"GNPS","Drug",161,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",278.1378664649
"218.0845","N/A","Positive","[M+H]+","1","FAKRSMQSSFJEIM","C([C@@H]1N(CCC1)C([C@@H](CS)C)=O)(=O)O","C9H15NO3S",NA,NA,"FAKRSMQSSFJEIM-RNFRBKRXSA-N",NA,NA,NA,"Captopril%%CCMSLIB00000078408","2","22584",NA,NA,NA,NA,NA,NA,NA,45860,"GNPS","Impurity",33,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",217.077240043
"154.0499","N/A","Positive","[M+H]+","1","KBOPZPXVLCULAV","NC1=CC(C(O)=O)=C(O)C=C1","C7H7NO3",NA,NA,"KBOPZPXVLCULAV-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM862104%%CCMSLIB00000841942","2","52968304.019531",NA,NA,NA,NA,NA,NA,NA,42950,"GNPS","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",153.0425690962
"179.1278","N/A","Positive","[M+H]+","1","YFNKIDBQEZZDLK","COCCOCCOCCOC","C8H18O4",NA,NA,"YFNKIDBQEZZDLK-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM867901%%CCMSLIB00000841976","2","26569605.302734",NA,NA,NA,NA,NA,NA,NA,42957,"GNPS","Drug",6,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",178.1204850662
"114.0662","N/A","Positive","[M+H]+","1","DDRJAANPRJIHGJ","CN1CC(=O)N=C1N","C4H7N3O",NA,NA,"DDRJAANPRJIHGJ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS018506%%CCMSLIB00000213424","2","2016",NA,NA,NA,NA,NA,NA,NA,46959,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",113.0588878624
"100.0757","N/A","Positive","[M+H]+","1","SECXISVLQFMRJM","CN1CCCC1=O","C5H9NO",NA,NA,"SECXISVLQFMRJM-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM869701%%CCMSLIB00000841986","2","361101557.125",NA,NA,NA,NA,NA,NA,NA,42959,"GNPS","Drug",6,"consensus","Organoheterocyclic compounds","Pyrrolidines","N-alkylpyrrolidines",99.0683899162
"271.1693","N/A","Positive","[M+H]+","1","MEHHPFQKXOUFFV","CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O","C18H22O2",NA,NA,"MEHHPFQKXOUFFV-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM874601%%CCMSLIB00000842012","2","578604480.25",NA,NA,NA,NA,NA,NA,NA,42971,"GNPS","Drug",97,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",270.1619559504
"395.1864","N/A","Positive","[M+H]+","1","GFNANZIMVAIWHM","C[C@@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C[C@@H](O)[C@]1(O)C(=O)CO","C21H27FO6",NA,NA,"GFNANZIMVAIWHM-OBYCQNJPSA-N",NA,NA,NA,"MLS001066543-01!124-94-7%%CCMSLIB00000086163","2","131200",NA,NA,NA,NA,NA,NA,NA,46669,"GNPS","Drug",174,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",394.1791427993
"313.2162","N/A","Positive","[M+H]+","1","WWYNJERNGUHSAO","CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C","C21H28O2",NA,NA,"WWYNJERNGUHSAO-UHFFFAOYSA-N",NA,NA,NA,"Norgestrel","2","4062",NA,NA,NA,NA,NA,NA,NA,19369,"MASSBANK_EU","Impurity",133,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",312.208906143
"311.2006","N/A","Positive","[M+H]+","1","SIGSPDASOTUPFS","CCC12CCC3C(CCC4=CC(=O)CCC34)C1C=CC2(O)C#C","C21H26O2",NA,NA,"SIGSPDASOTUPFS-UHFFFAOYSA-N",NA,NA,NA,"Gestoden","2","3450",NA,NA,NA,NA,NA,NA,NA,19379,"MASSBANK_EU","Drug",161,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",310.1932560788
"367.2268","N/A","Positive","[M+H]+","1","METQSPRSQINEEU","C1C(C=C2[C@](C1)([C@]3([C@@]([C@@]4([C@]2(C4)[H])[H])([C@]5([C@](CC3)([C@@]6([C@@]7([C@]5(C7)[H])[H])OC(CC6)=O)C)[H])[H])[H])C)=O","C24H30O3",NA,NA,"METQSPRSQINEEU-OIBOXIMKSA-N",NA,NA,NA,"Drospirenone%%CCMSLIB00000078121","2","410772",NA,NA,NA,NA,NA,NA,NA,45709,"GNPS","Impurity",189,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",366.2194708293
"313.2162","N/A","Positive","[M+H]+","1","JGMOKGBVKVMRFX","CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C","C21H28O2",NA,NA,"JGMOKGBVKVMRFX-HQZYFCCVSA-N",NA,NA,NA,"MLS002153947-01!Dydrogesterone152-62-5%%CCMSLIB00000086170","2","520676",NA,NA,NA,NA,NA,NA,NA,46670,"GNPS","Impurity",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",312.208906143
"405.2272","N/A","Positive","[M+H]+","1","ALEXXDVDDISNDU","CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC/C/4=C/C(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C","C23H32O6",NA,NA,"ALEXXDVDDISNDU-JZYPGELDSA-N",NA,NA,NA,"MLS001076491-01!Cortell%%CCMSLIB00000085985","2","1071688",NA,NA,NA,NA,NA,NA,NA,46633,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",404.2198647598
"387.253","N/A","Positive","[M+H]+","1","PSGAAPLEWMOORI","C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14","C24H34O4",NA,NA,"PSGAAPLEWMOORI-PEINSRQWSA-N",NA,NA,NA,"MLS000069442-01!MEDROXYPROGESTERONE%%CCMSLIB00000086116","2","734768",NA,NA,NA,NA,NA,NA,NA,46657,"GNPS","Impurity",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",386.2456855798
"385.2373","N/A","Positive","[M+H]+","1","RQZAXGRLVPAYTJ","CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C","C24H32O4",NA,NA,"RQZAXGRLVPAYTJ-GQFGMJRRSA-N",NA,NA,NA,"MLS001074091-01!%%CCMSLIB00000085414","2","1941020",NA,NA,NA,NA,NA,NA,NA,46460,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",384.2300355156
"230.2478","N/A","Positive","[M+H]+","1","SYELZBGXAIXKHU","CCCCCCCCCCCC[N+](C)(C)[O-]","C14H31NO",NA,NA,"SYELZBGXAIXKHU-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM876801%%CCMSLIB00000842021","2","809010909.375",NA,NA,NA,NA,NA,NA,NA,42976,"GNPS","Drug",9,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Aminoxides",229.2405406224
"309.0427","N/A","Positive","[M+H]+","1","CXVGEDCSTKKODG","COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O","C14H12O6S",NA,NA,"CXVGEDCSTKKODG-UHFFFAOYSA-N",NA,NA,NA,"Benzophenone_4%%CCMSLIB00000077205","2","1120700",NA,NA,NA,NA,NA,NA,NA,44265,"GNPS","Drug",171,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",308.0354348078
"176.0706","N/A","Positive","[M+H]+","1","GLNDAGDHSLMOKX","CC1=CC(=O)OC2=CC(N)=CC=C12","C10H9NO2",NA,NA,"GLNDAGDHSLMOKX-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM884001%%CCMSLIB00000842091","2","602854451.3125",NA,NA,NA,NA,NA,NA,NA,42993,"GNPS","Drug",21,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","",175.0633045383
"253.0464","N/A","Positive","[M+H]+","1","MHKLKWCYGIBEQF","C1CN(CCO1)SC1=NC2=CC=CC=C2S1","C11H12N2OS2",NA,NA,"MHKLKWCYGIBEQF-UHFFFAOYSA-N",NA,NA,NA,"MassbankEU:SM884202%%CCMSLIB00000842093","2","260417907.273438",NA,NA,NA,NA,NA,NA,NA,42994,"GNPS","Drug",24,"consensus","Organoheterocyclic compounds","Benzothiazoles","",252.0390803977
"405.2137","N/A","Positive","[M+H]+","1","SMANXXCATUTDDT","C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F","C26H26F2N2",NA,NA,"SMANXXCATUTDDT-QPJJXVBHSA-N",NA,NA,NA,"MassbankEU:ETS00128%%CCMSLIB00000579066","2","8590748.9",NA,NA,NA,NA,NA,NA,NA,42829,"GNPS","Impurity",4,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",404.206381245
"947.5574","N/A","Positive","[M+H]+","1","PWAOOJDMFUQOKB","CC(C)=CCC[C@](C)(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCC2(C)C1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C","C48H82O18",NA,NA,"PWAOOJDMFUQOKB-KWVBUYMASA-N",NA,NA,NA,"Massbank:PM007918%%CCMSLIB00005757811","2","314",NA,NA,NA,NA,NA,NA,NA,38336,"GNPS","Drug",4,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",946.55009183
"433.2949","N/A","Positive","[M+H]+","1","GGXICVAJURFBLW","CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc2ccccc2","C26H40O5",NA,NA,"GGXICVAJURFBLW-RDSJPUOVSA-N",NA,NA,NA,"LATANOPROST%%CCMSLIB00000078929","2","326560",NA,NA,NA,NA,NA,NA,NA,45979,"GNPS","Drug",191,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",432.2875503945
"159.0917","N/A","Positive","[M+H]+","1","KKKDZZRICRFGSD","C(c1ccccc1)n2ccnc2","C10H10N2",NA,NA,"KKKDZZRICRFGSD-UHFFFAOYSA-N",NA,NA,NA,"MLS000069473-01!%%CCMSLIB00000085725","2","4156",NA,NA,NA,NA,NA,NA,NA,46554,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",158.0843743314
"219.1128","N/A","Positive","[M+H]+","1","ZADWXFSZEAPBJS","CN1C=C(C[C@@H](C(=O)O)N)C2=C1C=CC=C2","C12H14N2O2",NA,NA,"ZADWXFSZEAPBJS-JTQLQIEISA-N",NA,NA,NA,"1-Methyltryptophan","2","426.726817",NA,NA,NA,NA,NA,NA,NA,6144,"MASSBANK_MONA","Drug",67,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",218.105503704
"228.0979","N/A","Positive","[M+H]+","1","CKTSBUTUHBMZGZ","C1C(C(OC1N2C=CC(=NC2=O)N)CO)O","C9H13N3O4",NA,NA,"CKTSBUTUHBMZGZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS014405%%CCMSLIB00000213073","2","2090",NA,NA,NA,NA,NA,NA,NA,46879,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","Pyrimidine 2'-deoxyribonucleosides",227.0905819213
"212.103","N/A","Positive","[M+H]+","1","WREGKURFCTUGRC","OCC(C2)OC(C2)N(C=1)C(=O)N=C(N)C1","C9H13N3O3",NA,NA,"WREGKURFCTUGRC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009316%%CCMSLIB00000221405","2","317609.31",NA,NA,NA,NA,NA,NA,NA,32825,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","Pyrimidine 2',3'-dideoxyribonucleosides",211.0956672992
"191.1026","N/A","Positive","[M+H]+","1","GMKMEZVLHJARHF","C(CC(C(=O)O)N)CC(C(=O)O)N","C7H14N2O4",NA,NA,"GMKMEZVLHJARHF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS020305%%CCMSLIB00000213585","2","2631",NA,NA,NA,NA,NA,NA,NA,46991,"GNPS","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",190.0953329482
"78.0372","N/A","Positive","[M+H]+","1","UFULAYFCSOUIOV","NCCS","C2H7NS",NA,NA,"UFULAYFCSOUIOV-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02991-2177%%CCMSLIB00000426707","2","170.291",NA,NA,NA,NA,NA,NA,NA,43990,"GNPS","Drug",4,"consensus","Organosulfur compounds","Thiols","Alkylthiols",77.0298959199
"229.0819","N/A","Positive","[M+H]+","1","MXHRCPNRJAMMIM","C1C(C(OC1N2C=CC(=O)NC2=O)CO)O","C9H12N2O5",NA,NA,"MXHRCPNRJAMMIM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS063303%%CCMSLIB00000216610","2","2263",NA,NA,NA,NA,NA,NA,NA,47553,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","Pyrimidine 2'-deoxyribonucleosides",228.0745975061
"146.06","N/A","Positive","[M+H]+","1","LISFMEBWQUVKPJ","OC1=NC2=CC=CC=C2C=C1","C9H7NO",NA,NA,"LISFMEBWQUVKPJ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU249103%%CCMSLIB00005776928","2","50132",NA,NA,NA,NA,NA,NA,NA,42554,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",145.052739852
"151.0754","N/A","Positive","[M+H]+","1","YOMSJEATGXXYPX","C=Cc(c1)cc(OC)c(O)c1","C9H10O2",NA,NA,"YOMSJEATGXXYPX-UHFFFAOYSA-N",NA,NA,NA,"2-Methoxy-4-vinylphenol","2","834.612117",NA,NA,NA,NA,NA,NA,NA,6151,"MASSBANK_MONA","Drug",84,"consensus","Benzenoids","Phenols","Methoxyphenols",150.0680555652
"182.0812","N/A","Positive","[M+H]+","1","JZKXXXDKRQWDET","C1=CC(=CC(=C1)CC(C(=O)O)N)O","C9H11NO3",NA,NA,"JZKXXXDKRQWDET-UHFFFAOYSA-N",NA,NA,NA,"m-Tyrosine","2","241.45268",NA,NA,NA,NA,NA,NA,NA,6409,"MASSBANK_MONA","Drug",13,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",181.0738692246
"190.0863","N/A","Positive","[M+H]+","1","GOLXRNDWAUTYKT","C1=CC=C2C(=C1)C(=CN2)CCC(=O)O","C11H11NO2",NA,NA,"GOLXRNDWAUTYKT-UHFFFAOYSA-N",NA,NA,NA,"3-Indolepropionic%%CCMSLIB00000579276","2","298640",NA,NA,NA,NA,NA,NA,NA,44279,"GNPS","Drug",155,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",189.0789546025
"227.0662","N/A","Positive","[M+H]+","1","FBTSQILOGYXGMD","N[C@@H](CC1=CC=C(O)C(=C1)[N+]([O-])=O)C(O)=O","C9H10N2O5",NA,NA,"FBTSQILOGYXGMD-LURJTMIESA-N",NA,NA,NA,"3-NITRO-L-TYROSINE%%CCMSLIB00005884334","2","1191817.313559",NA,NA,NA,NA,NA,NA,NA,45120,"GNPS","Drug",175,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",226.0589474419
"155.0104","N/A","Positive","[M+H]+","1","NLBSQHGCGGFVJW","C(CP(=O)(O)O)C(=O)O","C3H7O5P",NA,NA,"NLBSQHGCGGFVJW-UHFFFAOYSA-N",NA,NA,NA,"3-Phosphonopropionic acid","2","152.891953",NA,NA,NA,NA,NA,NA,NA,5630,"MASSBANK_MONA","Drug",19,"consensus","Organic acids and derivatives","Organic phosphonic acids and derivatives","Organic phosphonic acids",154.0030858452
"110.06","N/A","Positive","[M+H]+","1","MVQVNTPHUGQQHK","C1=CN=CC(=C1)CO","C6H7NO",NA,NA,"MVQVNTPHUGQQHK-UHFFFAOYSA-N",NA,NA,NA,"3-Pyridinemthanol","2","276.32363",NA,NA,NA,NA,NA,NA,NA,6157,"MASSBANK_MONA","Drug",39,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","",109.052739852
"158.1176","N/A","Positive","[M+H]+","1","GYDJEQRTZSCIOI","C1C[C@@H](CC[C@H]1CN)C(=O)O","C8H15NO2",NA,NA,"GYDJEQRTZSCIOI-LJGSYFOKSA-N",NA,NA,NA,"4-Aminomethylcyclohexanecarboxylic acid","2","136.641305",NA,NA,NA,NA,NA,NA,NA,6159,"MASSBANK_MONA","Drug",14,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",157.1102547309
"123.0441","N/A","Positive","[M+H]+","1","RGHHSNMVTDWUBI","OC1=CC=C(C=O)C=C1","C7H6O2",NA,NA,"RGHHSNMVTDWUBI-UHFFFAOYSA-N",NA,NA,NA,"4-HYDROXYBENZALDEHYDE%%CCMSLIB00005883471","2","667144.661092",NA,NA,NA,NA,NA,NA,NA,44496,"GNPS","Impurity",26,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",122.0367554368
"150.055","N/A","Positive","[M+H]+","1","HOOOPXDSCKBLFG","N#CC(O)C1=CC=C(O)C=C1","C8H7NO2",NA,NA,"HOOOPXDSCKBLFG-UHFFFAOYSA-N",NA,NA,NA,"4-Hydroxymandelonitrile","2","164.261421",NA,NA,NA,NA,NA,NA,NA,6162,"MASSBANK_MONA","Drug",17,"consensus","Benzenoids","Phenols","1-hydroxy-2-unsubstituted benzenoids",149.0476544741
"181.0495","N/A","Positive","[M+H]+","1","KKADPXVIOXHVKN","OC(=O)C(=O)Cc(c1)ccc(O)c1","C9H8O4",NA,NA,"KKADPXVIOXHVKN-UHFFFAOYSA-N",NA,NA,NA,"4-Hydroxyphenylpyruvic acid","2","222.871046",NA,NA,NA,NA,NA,NA,NA,6163,"MASSBANK_MONA","Drug",11,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpyruvic acid derivatives",180.0422347452
"147.0917","N/A","Positive","[M+H]+","1","LJUQGASMPRMWIW","CC1=CC2=C(C=C1C)N=CN2","C9H10N2",NA,NA,"LJUQGASMPRMWIW-UHFFFAOYSA-N",NA,NA,NA,"DIMETHYLBENZIMIDAZOLE%%CCMSLIB00005720583","2","105711",NA,NA,NA,NA,NA,NA,NA,28995,"GNPS","Drug",181,"consensus","Organoheterocyclic compounds","Benzimidazoles","",146.0843743314
"240.1091","N/A","Positive","[M+H]+","1","FEMXZDUTFRTWPE","CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O","C9H13N5O3",NA,NA,"FEMXZDUTFRTWPE-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00038-65%%CCMSLIB00000426124","2","951.096",NA,NA,NA,NA,NA,NA,NA,43732,"GNPS","Drug",29,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Pterins and derivatives",239.1018153096
"1255.6358","N/A","Positive","[M+H]+","1","RJURFGZVJUQBHK","[H][C@@]12CCCN1C(=O)[C@]([H])(NC(=O)[C@@]([H])(NC(=O)C1=CC=C(C)C3=C1N=C1C(O3)=C(C)C(=O)C(N)=C1C(=O)N[C@]1([H])C(=O)N[C@]([H])(C(C)C)C(=O)N3CCC[C@@]3([H])C(=O)N(C)CC(=O)N(C)[C@@]([H])(C(C)C)C(=O)O[C@]1([H])C)[C@@]([H])(C)OC(=O)[C@]([H])(C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C","C62H86N12O16",NA,NA,"RJURFGZVJUQBHK-IIXSONLDSA-N",NA,NA,NA,"Actinomycin%%CCMSLIB00000223879","2","822068",NA,NA,NA,NA,NA,NA,NA,27761,"GNPS","Drug",191,"consensus","Organic acids and derivatives","Peptidomimetics","Depsipeptides",1254.6284507766
"136.0618","N/A","Positive","[M+H]+","1","GFFGJBXGBJISGV","C1=NC2=C(N1)C(=NC=N2)N","C5H5N5",NA,NA,"GFFGJBXGBJISGV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS003904%%CCMSLIB00000212487","2","3291",NA,NA,NA,NA,NA,NA,NA,46752,"GNPS","Drug",18,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",135.0544711865
"90.055","N/A","Positive","[M+H]+","1","QNAYBMKLOCPYGJ","CC(C(=O)O)N","C3H7NO2",NA,NA,"QNAYBMKLOCPYGJ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS026405%%CCMSLIB00000214065","2","2025",NA,NA,NA,NA,NA,NA,NA,47085,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",89.0476544741
"177.0618","N/A","Positive","[M+H]+","1","NUCLJNSWZCHRKL","NC(=O)NC(NC(N)=O)C(O)=O","C4H8N4O4",NA,NA,"NUCLJNSWZCHRKL-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01209-1466%%CCMSLIB00000426460","2","188.28",NA,NA,NA,NA,NA,NA,NA,43871,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",176.054530766
"295.1553","N/A","Positive","[M+H]+","1","JSWZEAMFRNKZNL","Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C","C17H18N4O",NA,NA,"JSWZEAMFRNKZNL-UHFFFAOYSA-N",NA,NA,NA,"alosetron??monohydrochloride%%CCMSLIB00000079036","2","512508",NA,NA,NA,NA,NA,NA,NA,46059,"GNPS","Drug",83,"consensus","Organoheterocyclic compounds","Indoles and derivatives","N-alkylindoles",294.1480372207
"260.053","N/A","Positive","[M+H]+","1","YMJBYRVFGYXULK","OCC(O1)C(O)C(O)C(N)C1OP(O)(O)=O","C6H14NO8P",NA,NA,"YMJBYRVFGYXULK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003018%%CCMSLIB00000218548","2","4297034",NA,NA,NA,NA,NA,NA,NA,32054,"GNPS","Drug",19,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",259.0456789414
"230.0552","N/A","Positive","[M+H]+","1","XSDQTOBWRPYKKA","NC(=N)NC(=O)c1nc(Cl)c(N)nc1N","C6H8ClN7O",NA,NA,"XSDQTOBWRPYKKA-UHFFFAOYSA-N",NA,NA,NA,"""Pyrazinecarboxamide,%%CCMSLIB00000079156","2","76472",NA,NA,NA,NA,NA,NA,NA,46128,"GNPS","Drug",80,"consensus","Organoheterocyclic compounds","Diazines","Pyrazines",229.0478616253
"293.2475","N/A","Positive","[M+H]+","1","CBMYJHIOYJEBSB","[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C","C19H32O2",NA,NA,"CBMYJHIOYJEBSB-YSZCXEEOSA-N",NA,NA,NA,"HMDB:HMDB00493-715%%CCMSLIB00000426774","2","838.057",NA,NA,NA,NA,NA,NA,NA,44025,"GNPS","Drug",32,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",292.2402062714
"291.2319","N/A","Positive","[M+H]+","1","QGXBDMJGAMFCBF","C[C@@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O","C19H30O2",NA,NA,"QGXBDMJGAMFCBF-WRZMNKJASA-N",NA,NA,NA,"MLS002153962-01!3-alpha-Hydroxy-5-beta-androstan-17-one53-42-9%%CCMSLIB00000086195","2","82236",NA,NA,NA,NA,NA,NA,NA,46681,"GNPS","Drug",162,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",290.2245562072
"509.2541","N/A","Positive","[M+H]+","1","KXNPVXPOPUZYGB","C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3CC(C)CNc23","C23H36N6O5S",NA,NA,"KXNPVXPOPUZYGB-IOVMHBDKSA-N",NA,NA,NA,"ARGATROBAN%%CCMSLIB00000078951","2","289348",NA,NA,NA,NA,NA,NA,NA,45998,"GNPS","Drug",167,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",508.2467649873
"328.1907","N/A","Positive","[M+H]+","1","IVQOFBKHQCTVQV","CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2","C20H25NO3",NA,NA,"IVQOFBKHQCTVQV-UHFFFAOYSA-N",NA,NA,NA,"BENACTYZINE%%CCMSLIB00000079124","2","599820",NA,NA,NA,NA,NA,NA,NA,46109,"GNPS","Drug",84,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",327.183419674
"506.2286","N/A","Positive","[M+H]+","1","QZVNQOLPLYWLHQ","CC1=C([C@@H](C2=CC=CC(=C2)N(=O)=O)C(=C(C)N1)C(=O)O[C@@H]3CCCN(CC4=CC=CC=C4)C3)C(=O)OC","C28H31N3O6",NA,NA,"QZVNQOLPLYWLHQ-ZEQKJWHPSA-N",NA,NA,NA,"Benidipine","2","428.362991",NA,NA,NA,NA,NA,NA,NA,6206,"MASSBANK_MONA","Drug",112,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",505.2212617433
"123.0441","N/A","Positive","[M+H]+","1","WPYMKLBDIGXBTP","OC(=O)C1=CC=CC=C1","C7H6O2",NA,NA,"WPYMKLBDIGXBTP-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01870-1758%%CCMSLIB00000427132","2","181.7",NA,NA,NA,NA,NA,NA,NA,44176,"GNPS","Drug",7,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",122.0367554368
"240.1747","N/A","Positive","[M+H]+","1","YXKTVDFXDRQTKV","C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2","C17H21N",NA,NA,"YXKTVDFXDRQTKV-HNNXBMFYSA-N",NA,NA,NA,"Benzphetamine","2","1109.808448",NA,NA,NA,NA,NA,NA,NA,6210,"MASSBANK_MONA","Drug",118,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",239.1673756793
"309.1809","N/A","Positive","[M+H]+","1","VGGGPCQERPFHOB","CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O","C16H24N2O4",NA,NA,"VGGGPCQERPFHOB-RDBSUJKOSA-N",NA,NA,NA,"BESTATIN%%CCMSLIB00000079037","2","689856",NA,NA,NA,NA,NA,NA,NA,46060,"GNPS","Drug",147,"consensus","Organic acids and derivatives","Peptidomimetics","Hybrid peptides",308.1735832692
"90.055","N/A","Positive","[M+H]+","1","UCMIRNVEIXFBKS","C(CN)C(=O)O","C3H7NO2",NA,NA,"UCMIRNVEIXFBKS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS038103%%CCMSLIB00000214992","2","1632",NA,NA,NA,NA,NA,NA,NA,47323,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",89.0476544741
"118.0863","N/A","Positive","[M+H]+","1","KWIUHFFTVRNATP","C[N+](C)(C)CC(=O)[O-]","C5H11NO2",NA,NA,"KWIUHFFTVRNATP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS115206%%CCMSLIB00000219938","2","1995",NA,NA,NA,NA,NA,NA,NA,47893,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",117.0789546025
"270.1852","N/A","Positive","[M+H]+","1","QSQQPMHPCBLLGX","CNCCCCOC1=C(C=CC=C1)CC2=CC=CC=C2","C18H23NO",NA,NA,"QSQQPMHPCBLLGX-UHFFFAOYSA-N",NA,NA,NA,"Bifemelane","2","428.795854",NA,NA,NA,NA,NA,NA,NA,6214,"MASSBANK_MONA","Drug",122,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",269.1779403656
"177.0982","N/A","Positive","[M+H]+","1","FSBIGDSBMBYOPN","C(CON=C(N)N)C(C(=O)O)N","C5H12N4O3",NA,NA,"FSBIGDSBMBYOPN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS126403%%CCMSLIB00000220697","2","2741",NA,NA,NA,NA,NA,NA,NA,47933,"GNPS","Drug",15,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",176.0909162723
"463.0853","N/A","Positive","[M+H]+","1","UOCJDOLVGGIYIQ","C1=C(C=CC(=C1)O)[C@H](/C(=N/[C@@H]2C(=O)N3C(=C(CSC4=CN=NN4)CS[C@H]23)C(=O)O)/O)N","C18H18N6O5S2",NA,NA,"UOCJDOLVGGIYIQ-PBFPGSCMSA-N",NA,NA,NA,"Cefatrizine","2","359.596048",NA,NA,NA,NA,NA,NA,NA,5704,"MASSBANK_MONA","Drug",12,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",462.0779850995
"396.0431","N/A","Positive","[M+H]+","1","RTXOFQZKPXMALH","Nc1nc(cs1)C(=NO)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C","C14H13N5O5S2",NA,NA,"RTXOFQZKPXMALH-PRHODGIISA-N",NA,NA,NA,"MLS001304703-01!%%CCMSLIB00000085626","2","269828",NA,NA,NA,NA,NA,NA,NA,46524,"GNPS","Drug",172,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",395.0357859338
"454.0486","N/A","Positive","[M+H]+","1","OKBVVJOGVLARMR","Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C","C16H15N5O7S2",NA,NA,"OKBVVJOGVLARMR-QSWIMTSFSA-N",NA,NA,NA,"MLS002222332-01!79350-37-1%%CCMSLIB00000085662","2","461740",NA,NA,NA,NA,NA,NA,NA,46535,"GNPS","Impurity",180,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",453.0412652422
"275.131","N/A","Positive","[M+H]+","1","SOYKEARSMXGVTM","CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2","C16H19ClN2",NA,NA,"SOYKEARSMXGVTM-UHFFFAOYSA-N",NA,NA,NA,"Chlorpheniramine%%CCMSLIB00000079132","2","1627984",NA,NA,NA,NA,NA,NA,NA,46114,"GNPS","Drug",51,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pheniramines",274.1236523303
"466.1903","N/A","Positive","[M+H]+","1","DCSUBABJRXZOMT","CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC","C23H29ClFN3O4",NA,NA,"DCSUBABJRXZOMT-RBBKRZOGSA-N",NA,NA,NA,"MLS002153807-01!Cisapride81098-60-4%%CCMSLIB00000085804","2","2176480",NA,NA,NA,NA,NA,NA,NA,46579,"GNPS","Drug",105,"consensus","Benzenoids","Phenol ethers","Aminophenyl ethers",465.1830383449
"473.1294","N/A","Positive","[M+H]+","1","WDQPAMHFFCXSNU","CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5","C27H22Cl2N4",NA,NA,"WDQPAMHFFCXSNU-UHFFFAOYSA-N",NA,NA,NA,"MMV687800%%CCMSLIB00004722026","2","377766.407098",NA,NA,NA,NA,NA,NA,NA,46690,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",472.122128147
"230.0246","N/A","Positive","[M+H]+","1","GJSURZIOUXUGAL","Clc1cccc(Cl)c1NC2=NCCN2","C9H9Cl2N3",NA,NA,"GJSURZIOUXUGAL-UHFFFAOYSA-N",NA,NA,NA,"""1H-Imidazol-2-amine,%%CCMSLIB00000079123","2","256208",NA,NA,NA,NA,NA,NA,NA,46108,"GNPS","Drug",165,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",229.0173287245
"288.1747","N/A","Positive","[M+H]+","1","JJCFRYNCJDLXIK","CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1","C21H21N",NA,NA,"JJCFRYNCJDLXIK-UHFFFAOYSA-N",NA,NA,NA,"""4-(dibenzo[1,2-a:1',2'-e][7]annulen-11-ylidene)-1-methylpiperidine""%%CCMSLIB00000079057","2","211316",NA,NA,NA,NA,NA,NA,NA,46071,"GNPS","Drug",161,"consensus","Benzenoids","Dibenzocycloheptenes","",287.1673756793
"377.2123","N/A","Positive","[M+H]+","1","VWVSBHGCDBMOOT","C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO","C22H29FO4",NA,NA,"VWVSBHGCDBMOOT-IIEHVVJPSA-N",NA,NA,NA,"MLS001076073-01!%%CCMSLIB00000085331","2","275160",NA,NA,NA,NA,NA,NA,NA,46435,"GNPS","Impurity",188,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",376.2049636193
"319.0804","N/A","Positive","[M+H]+","1","ZDIGNSYAACHWNL","CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=NC=CC=C2","C16H19BrN2",NA,NA,"ZDIGNSYAACHWNL-HNNXBMFYSA-N",NA,NA,NA,"Dexbrompheniramine","2","173.317042",NA,NA,NA,NA,NA,NA,NA,6265,"MASSBANK_MONA","Drug",48,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pheniramines",318.0731372203
"258.1852","N/A","Positive","[M+H]+","1","JAQUASYNZVUNQP","CN1CC[C@]23CCCC[C@@H]3[C@@H]1Cc4ccc(O)cc42","C17H23NO",NA,NA,"JAQUASYNZVUNQP-PVAVHDDUSA-N",NA,NA,NA,"(+)-3-HYDROXY-N-METHYLMORPHINAN%%CCMSLIB00000079179","2","1151068",NA,NA,NA,NA,NA,NA,NA,46144,"GNPS","Impurity",89,"consensus","Alkaloids and derivatives","Morphinans","",257.1779403656
"79.0212","N/A","Positive","[M+H]+","1","IAZDPXIOMUYVGZ","CS(C)=O","C2H6OS",NA,NA,"IAZDPXIOMUYVGZ-UHFFFAOYSA-N",NA,NA,NA,"Dimethyl sulfoxide; AIF; CE30; CorrDec","2","175.5",NA,NA,NA,NA,NA,NA,NA,16434,"MASSBANK_MONA","Drug",10,"consensus","Organosulfur compounds","Sulfoxides","",78.0139115047
"207.0804","N/A","Positive","[M+H]+","1","HCIBTBXNLVOFER","O=c1c(c1c2ccccc2)c3ccccc3","C15H10O",NA,NA,"HCIBTBXNLVOFER-UHFFFAOYSA-N",NA,NA,NA,"diphenylcyclopropenone%%CCMSLIB00000079170","2","125992",NA,NA,NA,NA,NA,NA,NA,46138,"GNPS","Drug",115,"consensus","Benzenoids","Benzene and substituted derivatives","",206.0731409431
"297.0582","N/A","Positive","[M+H]+","1","AUZONCFQVSMFAP","CCN(CC)C(=S)SSC(=S)N(CC)CC","C10H20N2S4",NA,NA,"AUZONCFQVSMFAP-UHFFFAOYSA-N",NA,NA,NA,"MLS001076475-01!TETRAETHYLTHIURAM%%CCMSLIB00000084791","2","49540",NA,NA,NA,NA,NA,NA,NA,46261,"GNPS","Drug",133,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",296.0509074124
"325.1547","N/A","Positive","[M+H]+","1","UKTAZPQNNNJVKR","O=C(O[C@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3=O)c4c[nH]c5ccccc45","C19H20N2O3",NA,NA,"UKTAZPQNNNJVKR-YXSUXZIUSA-N",NA,NA,NA,"DOLASETRON%%CCMSLIB00000079079","2","463872",NA,NA,NA,NA,NA,NA,NA,46085,"GNPS","Drug",59,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",324.1473685187
"379.238","N/A","Positive","[M+H]+","1","XFDJYSQDBULQSI","CCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4","C24H30N2O2",NA,NA,"XFDJYSQDBULQSI-UHFFFAOYSA-N",NA,NA,NA,"DOXAPRAM%%CCMSLIB00000079081","2","668252",NA,NA,NA,NA,NA,NA,NA,46087,"GNPS","Drug",116,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",378.2307042176
"186.1125","N/A","Positive","[M+H]+","1","PHMBVCPLDPDESM","CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O","C9H15NO3",NA,NA,"PHMBVCPLDPDESM-FKSUSPILSA-N",NA,NA,NA,"Ecgonine","2","1392.821763",NA,NA,NA,NA,NA,NA,NA,6291,"MASSBANK_MONA","Drug",199,"consensus","Alkaloids and derivatives","Tropane alkaloids","",185.105169353
"243.1016","N/A","Positive","[M+H]+","1","ADFCQWZHKCXPAJ","C1=C(C=CC(=C1)O)C2CC3=CC=C(C=C3OC2)O","C15H14O3",NA,NA,"ADFCQWZHKCXPAJ-UHFFFAOYSA-N",NA,NA,NA,"Equol","2","342.745099",NA,NA,NA,NA,NA,NA,NA,6298,"MASSBANK_MONA","Drug",8,"consensus","Phenylpropanoids and polyketides","Isoflavonoids","Isoflavans",242.0942703157
"296.1856","N/A","Positive","[M+H]+","1","AQNDDEOPVVGCPG","COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1","C16H25NO4",NA,NA,"AQNDDEOPVVGCPG-UHFFFAOYSA-N",NA,NA,NA,"ESMOLOL%%CCMSLIB00000078947","2","877460",NA,NA,NA,NA,NA,NA,NA,45994,"GNPS","Drug",132,"consensus","Benzenoids","Phenol ethers","",295.1783342961
"245.1285","N/A","Positive","[M+H]+","1","NPUKDXXFDDZOKR","CCOC(=O)c1cncn1[C@H](C)c2ccccc2","C14H16N2O2",NA,NA,"NPUKDXXFDDZOKR-LLVKDONJSA-N",NA,NA,NA,"""1H-Imidazole-5-carboxylic%%CCMSLIB00000079142","2","519544",NA,NA,NA,NA,NA,NA,NA,46121,"GNPS","Drug",92,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",244.1211537682
"410.1562","N/A","Positive","[M+H]+","1","OLNTVTPDXPETLC","O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4","C24H21F2NO3",NA,NA,"OLNTVTPDXPETLC-XPWALMASSA-N",NA,NA,NA,"EZETIMIBE%%CCMSLIB00000079021","2","55032",NA,NA,NA,NA,NA,NA,NA,46050,"GNPS","Drug",111,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",409.1489259456
"322.151","N/A","Positive","[M+H]+","1","GGXKWVWZWMLJEH","CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C","C14H19N5O4",NA,NA,"GGXKWVWZWMLJEH-UHFFFAOYSA-N",NA,NA,NA,"FAMCICLOVIR%%CCMSLIB00000079001","2","448172",NA,NA,NA,NA,NA,NA,NA,46035,"GNPS","Drug",163,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",321.1436801243
"338.0522","N/A","Positive","[M+H]+","1","XUFQPHANEAPEMJ","NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1","C8H15N7O2S3",NA,NA,"XUFQPHANEAPEMJ-UHFFFAOYSA-N",NA,NA,NA,"FAMOTIDINE%%CCMSLIB00000079201","2","62440",NA,NA,NA,NA,NA,NA,NA,46159,"GNPS","Drug",74,"consensus","Organoheterocyclic compounds","Azoles","Thiazoles",337.0449108321
"306.0891","N/A","Positive","[M+H]+","1","TVURRHSHRRELCG","Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23","C16H16ClNO3",NA,NA,"TVURRHSHRRELCG-UHFFFAOYSA-N",NA,NA,NA,"FENOLDOPAM%%CCMSLIB00000078960","2","299700",NA,NA,NA,NA,NA,NA,NA,46005,"GNPS","Drug",176,"consensus","Organoheterocyclic compounds","Benzazepines","",305.0818470951
"362.079","N/A","Positive","[M+H]+","1","PQKBPHSEKWERTG","CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=NC3=C(C=C(C=C3)Cl)O2","C18H16ClNO5",NA,NA,"PQKBPHSEKWERTG-LLVKDONJSA-N",NA,NA,NA,"Fenoxaprop-P-ethyl","2","372.521912",NA,NA,NA,NA,NA,NA,NA,6314,"MASSBANK_MONA","Drug",137,"consensus","Benzenoids","Benzene and substituted derivatives","2-phenoxypropionic acid esters",361.0716763393
"304.1092","N/A","Positive","[M+H]+","1","OFBIFZUFASYYRE","CCOC(=O)c1ncn-2c1CN(C)C(=O)c3cc(F)ccc32","C15H14FN3O3",NA,NA,"OFBIFZUFASYYRE-UHFFFAOYSA-N",NA,NA,NA,"MLS001076354-01!%%CCMSLIB00000085014","2","552612",NA,NA,NA,NA,NA,NA,NA,46329,"GNPS","Drug",171,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",303.1018955313
"438.1821","N/A","Positive","[M+H]+","1","PLDUPXSUYLZYBN","OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1","C22H26F3N3OS",NA,NA,"PLDUPXSUYLZYBN-UHFFFAOYSA-N",NA,NA,NA,"FLUPHENAZINE%%CCMSLIB00000079049","2","838640",NA,NA,NA,NA,NA,NA,NA,46066,"GNPS","Drug",134,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",437.1748437623
"474.1732","N/A","Positive","[M+H]+","1","VVIAGPKUTFNRDU","C1=C(C=CC(=C1)NCC2CNC3=C(C(=NC(=N)N3)O)N2C=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O","C20H23N7O7",NA,NA,"VVIAGPKUTFNRDU-ABLWVSNPSA-N",NA,NA,NA,"Folinic acid; LC-tDDA; CE40","2","434.099373",NA,NA,NA,NA,NA,NA,NA,17003,"MASSBANK_MONA","Impurity",24,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",473.1658721294
"345.1809","N/A","Positive","[M+H]+","1","BPZSYCZIITTYBL","COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1","C19H24N2O4",NA,NA,"BPZSYCZIITTYBL-ORAYPTAESA-N",NA,NA,NA,"FORMOTEROL%%CCMSLIB00000079144","2","894764",NA,NA,NA,NA,NA,NA,NA,46122,"GNPS","Impurity",154,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",344.1735832692
"322.1761","N/A","Positive","[M+H]+","1","YKGYIDJEEQRWQH","CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1","C16H23N3O4",NA,NA,"YKGYIDJEEQRWQH-UHFFFAOYSA-N",NA,NA,NA,"ethyl%%CCMSLIB00000078976","2","478432",NA,NA,NA,NA,NA,NA,NA,46018,"GNPS","Drug",143,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",321.1688322423
"261.037","N/A","Positive","[M+H]+","1","HXXFSFRBOHSIMQ","C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O","C6H13O9P",NA,NA,"HXXFSFRBOHSIMQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS123409%%CCMSLIB00000220506","2","1193",NA,NA,NA,NA,NA,NA,NA,47908,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",260.0296945262
"239.1026","N/A","Positive","[M+H]+","1","XBGGUPMXALFZOT","C1=C(C=CC(=C1)O)C[C@@H](C(=O)O)/N=C(/CN)\O","C11H14N2O4",NA,NA,"XBGGUPMXALFZOT-VIFPVBQESA-N",NA,NA,NA,"Gly-Tyr","2","303.249649",NA,NA,NA,NA,NA,NA,NA,5806,"MASSBANK_MONA","Drug",15,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",238.0953329482
"76.0393","N/A","Positive","[M+H]+","1","DHMQDGOQFOQNFH","C(C(=O)O)N","C2H5NO2",NA,NA,"DHMQDGOQFOQNFH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS004901%%CCMSLIB00000212540","2","1876",NA,NA,NA,NA,NA,NA,NA,46772,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",75.0320044099
"1269.6487","N/A","Positive","[M+H]+","1","BLCLNMBMMGCOAS","CC(C)C[C@@H](/C(=N/[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1/C(=N\NC(=N)O)/O)/O)/N=C(/[C@@H](COC(C)(C)C)/N=C(/[C@H](CC2=CC=C(C=C2)O)/N=C(/[C@H](CO)/N=C(/[C@H](CC3=CNC4=C3C=CC=C4)/N=C(/[C@H](CC5=CN=CN5)/N=C(/[C@@H]6CCC(=N6)O)\O)\O)\O)\O)\O)\O","C59H84N18O14",NA,NA,"BLCLNMBMMGCOAS-URPVMXJPSA-N",NA,NA,NA,"Goserelin","2","102.371461",NA,NA,NA,NA,NA,NA,NA,6334,"MASSBANK_MONA","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",1268.6414154994
"313.2023","N/A","Positive","[M+H]+","1","MFWNKCLOYSRHCJ","CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)C3=NN(C)C4=C3C=CC=C4","C18H24N4O",NA,NA,"MFWNKCLOYSRHCJ-AGUYFDCRSA-N",NA,NA,NA,"Granisetron","2","298.841253",NA,NA,NA,NA,NA,NA,NA,6335,"MASSBANK_MONA","Impurity",71,"consensus","Organoheterocyclic compounds","Benzopyrazoles","Indazoles",312.1949874133
"346.0547","N/A","Positive","[M+H]+","1","ZOOGRGPOEVQQDX","C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O","C10H12N5O7P",NA,NA,"ZOOGRGPOEVQQDX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS024212%%CCMSLIB00000213820","2","2310",NA,NA,NA,NA,NA,NA,NA,47053,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Cyclic purine nucleotides",345.0474102759
"445.1588","N/A","Positive","[M+H]+","1","GGXMRPUKBWXVHE","C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)Cl","C22H27ClF2O5",NA,NA,"GGXMRPUKBWXVHE-MIHLVHIWSA-N",NA,NA,NA,"HALOMETASONE%%CCMSLIB00000078983","2","69064",NA,NA,NA,NA,NA,NA,NA,46021,"GNPS","Drug",192,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",444.1514840872
"112.0869","N/A","Positive","[M+H]+","1","NTYJJOPFIAHURM","C1=C(NC=N1)CCN","C5H9N3",NA,NA,"NTYJJOPFIAHURM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS012603%%CCMSLIB00000212933","2","2005",NA,NA,NA,NA,NA,NA,NA,46858,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",111.0796233045
"189.1346","N/A","Positive","[M+H]+","1","QUOGESRFPZDMMT","N[C@@H](CCCCNC(N)=N)C(O)=O","C7H16N4O2",NA,NA,"QUOGESRFPZDMMT-YFKPBYRVSA-N",NA,NA,NA,"HMDB:HMDB00670-923%%CCMSLIB00000426927","2","269.63",NA,NA,NA,NA,NA,NA,NA,44096,"GNPS","Drug",12,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",188.1273017786
"243.1492","N/A","Positive","[M+H]+","1","ZRJBHWIHUMBLCN","C/C=C\1/[C@@H]2Cc3nc(O)ccc3[C@@]1(N)CC(=C2)C","C15H18N2O",NA,NA,"ZRJBHWIHUMBLCN-YQEJDHNASA-N",NA,NA,NA,"""(5R,9R,Z)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2-ol""%%CCMSLIB00000079225","2","166720",NA,NA,NA,NA,NA,NA,NA,46171,"GNPS","Drug",178,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinolones and derivatives",242.1418892103
"151.0754","N/A","Positive","[M+H]+","1","XMIIGOLPHOKFCH","OC(=O)CCC1=CC=CC=C1","C9H10O2",NA,NA,"XMIIGOLPHOKFCH-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00764-1099%%CCMSLIB00000426885","2","306.569",NA,NA,NA,NA,NA,NA,NA,44079,"GNPS","Drug",8,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",150.0680555652
"286.1438","N/A","Positive","[M+H]+","1","WVLOADHCBXTIJK","CN1CC[C@@]23[C@H]4CCC(=O)[C@@H]2OC5=C3C(=CC=C5O)C[C@H]41","C17H19NO3",NA,NA,"WVLOADHCBXTIJK-YNHQPCIGSA-N",NA,NA,NA,"Hydromorphone","2","888.205032",NA,NA,NA,NA,NA,NA,NA,6347,"MASSBANK_MONA","Drug",192,"consensus","Alkaloids and derivatives","Morphinans","",285.1364694814
"498.1759","N/A","Positive","[M+H]+","1","XDXDZDZNSLXDNA","C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C","C26H27NO9",NA,NA,"XDXDZDZNSLXDNA-TZNDIEGXSA-N",NA,NA,NA,"idarubicin%%CCMSLIB00000079035","2","257128",NA,NA,NA,NA,NA,NA,NA,46058,"GNPS","Drug",169,"consensus","Phenylpropanoids and polyketides","Anthracyclines","",497.1685574708
"326.2115","N/A","Positive","[M+H]+","1","UYNVMODNBIQBMV","CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2","C21H27NO2",NA,NA,"UYNVMODNBIQBMV-UHFFFAOYSA-N",NA,NA,NA,"Ifenprodil%%CCMSLIB00000079147","2","732476",NA,NA,NA,NA,NA,NA,NA,46124,"GNPS","Drug",134,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",325.2041551161
"263.0815","N/A","Positive","[M+H]+","1","CRDNMYFJWFXOCH","C1=CC/2=C(C=C1)N=C(\C2=C\3/C(=O)C4=C(C=CC=C4)N3)O","C16H10N2O2",NA,NA,"CRDNMYFJWFXOCH-BUHFOSPRSA-N",NA,NA,NA,"Indarubicin","2","253.150867",NA,NA,NA,NA,NA,NA,NA,6356,"MASSBANK_MONA","Drug",46,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",262.0742035756
"175.0866","N/A","Positive","[M+H]+","1","ZOAMBXDOGPRZLP","OC(=N)CC1=CNC2=CC=CC=C12","C10H10N2O",NA,NA,"ZOAMBXDOGPRZLP-UHFFFAOYSA-N",NA,NA,NA,"INDOLE-3-ACETAMIDE%%CCMSLIB00005883434","2","7253081.234197",NA,NA,NA,NA,NA,NA,NA,44484,"GNPS","Drug",15,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",174.0792889535
"148.0757","N/A","Positive","[M+H]+","1","IVYPNXXAYMYVSP","OCC1=CNC2=CC=CC=C12","C9H9NO",NA,NA,"IVYPNXXAYMYVSP-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB05785-2442%%CCMSLIB00000426639","2","431.932",NA,NA,NA,NA,NA,NA,NA,43961,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",147.0683899162
"206.0812","N/A","Positive","[M+H]+","1","XGILAAMKEQUXLS","OC(Cc1c[nH]c2ccccc12)C(=O)O","C11H11NO3",NA,NA,"XGILAAMKEQUXLS-UHFFFAOYSA-N",NA,NA,NA,"MLS000515793-01!%%CCMSLIB00000080356","2","29312",NA,NA,NA,NA,NA,NA,NA,46238,"GNPS","Drug",71,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolyl carboxylic acids and derivatives",205.0738692246
"189.1386","N/A","Positive","[M+H]+","1","YLUSMKAJIQOXPV","Nc1c2CCCc2nc3CCCCc13","C12H16N2",NA,NA,"YLUSMKAJIQOXPV-UHFFFAOYSA-N",NA,NA,NA,"""1H-Cyclopenta[b]quinolin-9-amine,%%CCMSLIB00000079208","2","788212",NA,NA,NA,NA,NA,NA,NA,46164,"GNPS","Drug",35,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",188.131324524
"587.2864","N/A","Positive","[M+H]+","1","UWKQSNNFCGGAFS","CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15","C33H38N4O6",NA,NA,"UWKQSNNFCGGAFS-XIFFEERXSA-N",NA,NA,NA,"Irinotecan%%CCMSLIB00000079224","2","423612",NA,NA,NA,NA,NA,NA,NA,46170,"GNPS","Drug",175,"consensus","Alkaloids and derivatives","Camptothecins","",586.2791109732
"89.0597","N/A","Positive","[M+H]+","1","KQNPFQTWMSNSAP","CC(C)C(=O)O","C4H8O2",NA,NA,"KQNPFQTWMSNSAP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS104502%%CCMSLIB00000219515","2","1405",NA,NA,NA,NA,NA,NA,NA,47856,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acids",88.052405501
"372.1554","N/A","Positive","[M+H]+","1","HMJIYCCIJYRONP","C1C=C(C2C(C=1)=NON=2)C3C(=C(NC(=C3C(OC(C)C)=O)C)C)C(=O)OC","C19H21N3O5",NA,NA,"HMJIYCCIJYRONP-UHFFFAOYSA-N",NA,NA,NA,"Isradipine%%CCMSLIB00000078230","2","154404",NA,NA,NA,NA,NA,NA,NA,45762,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Benzoxadiazoles","",371.1480968002
"359.1965","N/A","Positive","[M+H]+","1","QQQIECGTIMUVDS","COc1ccc(cc1OC)C(=O)NCc2ccc(OCCN(C)C)cc2","C20H26N2O4",NA,NA,"QQQIECGTIMUVDS-UHFFFAOYSA-N",NA,NA,NA,"ITOPRIDE%%CCMSLIB00000079265","2","415880",NA,NA,NA,NA,NA,NA,NA,46188,"GNPS","Drug",40,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",358.1892333334
"705.2466","N/A","Positive","[M+H]+","1","VHVPQPYKVGDNFY","CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c1=O","C35H38Cl2N8O4",NA,NA,"VHVPQPYKVGDNFY-UHFFFAOYSA-N",NA,NA,NA,"MLS000863291-01!%%CCMSLIB00000085413","2","3146640",NA,NA,NA,NA,NA,NA,NA,46459,"GNPS","Impurity",194,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",704.2392831698
"786.4634","N/A","Positive","[M+H]+","1","IEMDOFXTVAPVLX","CC(C)CC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@H](/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]([C@@H]3OC)O)O","C40H67NO14",NA,NA,"IEMDOFXTVAPVLX-YWQHLDGFSA-N",NA,NA,NA,"Kitasamycin","2","182.306482",NA,NA,NA,NA,NA,NA,NA,6379,"MASSBANK_MONA","Drug",38,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",785.4561318653
"456.2381","N/A","Positive","[M+H]+","1","GKQPCPXONLDCMU","C1=CC=CC(=C1C2C(=C(NC(=C2C(OCC)=O)C)C)C(OCC)=O)/C=C/C(=O)OC(C)(C)C","C26H33NO6",NA,NA,"GKQPCPXONLDCMU-CCEZHUSRSA-N",NA,NA,NA,"""Lacidipine%%CCMSLIB00000078377","2","109076",NA,NA,NA,NA,NA,NA,NA,45845,"GNPS","Drug",192,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Cinnamic acid esters",455.2307637971
"345.1391","N/A","Positive","[M+H]+","1","VQHSOMBJVWLPSR","C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O","C12H24O11",NA,NA,"VQHSOMBJVWLPSR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS054710%%CCMSLIB00000216361","2","1793",NA,NA,NA,NA,NA,NA,NA,47521,"GNPS","Drug",4,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl glycosides",344.1318376135
"230.0594","N/A","Positive","[M+H]+","1","JTEGQNOMFQHVDC","NC1=NC(=O)N(C=C1)[C@H]1CS[C@@H](CO)O1","C8H11N3O3S",NA,NA,"JTEGQNOMFQHVDC-RQJHMYQMSA-N",NA,NA,NA,"Massbank:LU090304%%CCMSLIB00005764089","2","227344.703249",NA,NA,NA,NA,NA,NA,NA,39420,"GNPS","Impurity",11,"consensus","Nucleosides, nucleotides, and analogues","Nucleoside and nucleotide analogues","3'-thia pyrimidine nucleosides",229.052087925
"206.0668","N/A","Positive","[M+H]+","1","FCCDDURTIIUXBY","C1CSSC1CCCCC(=O)N","C8H15NOS2",NA,NA,"FCCDDURTIIUXBY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS062702%%CCMSLIB00000216587","2","3513",NA,NA,NA,NA,NA,NA,NA,47546,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Dithiolanes","Lipoamides",205.0594814888
"257.0808","N/A","Positive","[M+H]+","1","FURUXTVZLHCCNA","Oc1ccc(cc1)C2CC(=O)c3ccc(O)cc3O2","C15H12O4",NA,NA,"FURUXTVZLHCCNA-UHFFFAOYSA-N",NA,NA,NA,"MLS000697612-01!%%CCMSLIB00000080120","2","24792",NA,NA,NA,NA,NA,NA,NA,46230,"GNPS","Drug",102,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",256.0735348736
"338.2115","N/A","Positive","[M+H]+","1","MXYUKLILVYORSK","CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c3ccccc3","C22H27NO2",NA,NA,"MXYUKLILVYORSK-UHFFFAOYSA-N",NA,NA,NA,"MLS000536557-01!%%CCMSLIB00000079833","2","729172",NA,NA,NA,NA,NA,NA,NA,46218,"GNPS","Drug",119,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",337.2041551161
"419.1885","N/A","Positive","[M+H]+","1","SAPNXPWPAUFAJU","CN(CCCN1C2=C(C=CC=C2)CCC3=C1C=CC=C3)CC(=O)C4=CC=C(C=C4)Cl","C26H27ClN2O",NA,NA,"SAPNXPWPAUFAJU-UHFFFAOYSA-N",NA,NA,NA,"Lofepramine","2","147.105264",NA,NA,NA,NA,NA,NA,NA,6399,"MASSBANK_MONA","Drug",6,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",418.1811672092
"259.0399","N/A","Positive","[M+H]+","1","KSMAGQUYOIHWFS","CC(Oc1c(Cl)cccc1Cl)C2=NCCN2","C11H12Cl2N2O",NA,NA,"KSMAGQUYOIHWFS-UHFFFAOYSA-N",NA,NA,NA,"Lofexidine%%CCMSLIB00000079080","2","186668",NA,NA,NA,NA,NA,NA,NA,46086,"GNPS","Drug",108,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",258.0326444377
"469.2297","N/A","Positive","[M+H]+","1","JQSAYKKFZOSZGJ","COc1ccc(CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)c(OC)c1OC","C27H30F2N2O3",NA,NA,"JQSAYKKFZOSZGJ-UHFFFAOYSA-N",NA,NA,NA,"LOMERIZINE%%CCMSLIB00000079113","2","1359384",NA,NA,NA,NA,NA,NA,NA,46101,"GNPS","Drug",73,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",468.2224252397
"467.1831","N/A","Positive","[M+H]+","1","DMKSVUSAATWOCU","CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)OCCl","C24H31ClO7",NA,NA,"DMKSVUSAATWOCU-HROMYWEYSA-N",NA,NA,NA,"LOTEPREDNOL%%CCMSLIB00000079107","2","36776",NA,NA,NA,NA,NA,NA,NA,46099,"GNPS","Drug",113,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",466.1758070598
"328.1211","N/A","Positive","[M+H]+","1","XJGVXQDUIWGIRW","CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24","C18H18ClN3O",NA,NA,"XJGVXQDUIWGIRW-UHFFFAOYSA-N",NA,NA,NA,"Loxapine%%CCMSLIB00000079149","2","81676",NA,NA,NA,NA,NA,NA,NA,46125,"GNPS","Drug",110,"consensus","Organoheterocyclic compounds","Benzoxazepines","Dibenzoxazepines",327.1138159255
"247.1329","N/A","Positive","[M+H]+","1","YMBXTVYHTMGZDW","CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O","C15H18O3",NA,NA,"YMBXTVYHTMGZDW-UHFFFAOYSA-N",NA,NA,NA,"Loxoprofen","2","261.904763",NA,NA,NA,NA,NA,NA,NA,6407,"MASSBANK_MONA","Drug",3,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",246.1255704441
"326.1533","N/A","Positive","[M+H]+","1","BWWVAEOLVKTZFQ","CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O","C15H23N3O3S",NA,NA,"BWWVAEOLVKTZFQ-NTZNESFSSA-N",NA,NA,NA,"MECILLINAM%%CCMSLIB00000078990","2","71272",NA,NA,NA,NA,NA,NA,NA,46026,"GNPS","Drug",95,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",325.1459883102
"235.119","N/A","Positive","[M+H]+","1","RHAXSHUQNIEUEY","COc1cc(C)nn1c2nc(C)cc(OC)n2","C11H14N4O2",NA,NA,"RHAXSHUQNIEUEY-UHFFFAOYSA-N",NA,NA,NA,"MLS000028844-01!%%CCMSLIB00000085069","2","424176",NA,NA,NA,NA,NA,NA,NA,46347,"GNPS","Drug",166,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",234.1116517144
"247.1805","N/A","Positive","[M+H]+","1","INWLQCZOYSRPNW","O=C(Nc1c(cccc1C)C)C2N(C)CCCC2","C15H22N2O",NA,NA,"INWLQCZOYSRPNW-UHFFFAOYSA-N",NA,NA,NA,"Mepivacaine","2","128.500962",NA,NA,NA,NA,NA,NA,NA,6417,"MASSBANK_MONA","Drug",39,"consensus","Organoheterocyclic compounds","Piperidines","Piperidinecarboxylic acids and derivatives",246.1731893387
"387.1559","N/A","Positive","[M+H]+","1","SLVMESMUVMCQIY","CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C","C21H26N2OS2",NA,NA,"SLVMESMUVMCQIY-UHFFFAOYSA-N",NA,NA,NA,"Mesoridazine%%CCMSLIB00000079183","2","668068",NA,NA,NA,NA,NA,NA,NA,46147,"GNPS","Drug",121,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",386.1486308471
"251.1179","N/A","Positive","[M+H]+","1","JEYCTXHKTXCGPB","Cc(c3)c(ccc3)N(C(C)=1)C(=O)c(c2)c(ccc2)N1","C16H14N2O",NA,NA,"JEYCTXHKTXCGPB-UHFFFAOYSA-N",NA,NA,NA,"Methaquaione","2","853.927121",NA,NA,NA,NA,NA,NA,NA,6422,"MASSBANK_MONA","Drug",176,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",250.1105890819
"166.0532","N/A","Positive","[M+H]+","1","QEFRNWWLZKMPFJ","CS(=O)CCC(N)C(O)=O","C5H11NO3S",NA,NA,"QEFRNWWLZKMPFJ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02005-1941%%CCMSLIB00000427067","2","186.009",NA,NA,NA,NA,NA,NA,NA,44149,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",165.0459399146
"263.139","N/A","Positive","[M+H]+","1","NZXKDOXHBHYTKP","CCC#CC(C)C1(CC=C)C(=NC(=O)N(C)C1=O)O","C14H18N2O3",NA,NA,"NZXKDOXHBHYTKP-UHFFFAOYSA-N",NA,NA,NA,"Methohexital","2","276",NA,NA,NA,NA,NA,NA,NA,6425,"MASSBANK_MONA","Drug",4,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",262.1317184545
"303.2319","N/A","Positive","[M+H]+","1","GCKMFJBGXUYNAG","C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C","C20H30O2",NA,NA,"GCKMFJBGXUYNAG-HLXURNFRSA-N",NA,NA,NA,"Methyltestosterone%%CCMSLIB00000078973","2","538340",NA,NA,NA,NA,NA,NA,NA,46015,"GNPS","Impurity",172,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",302.2245562072
"184.1332","N/A","Positive","[M+H]+","1","SIDLZWOQUZRBRU","CCC(CC)(C(=O)1)C(=O)C(C)CN1","C10H17NO2",NA,NA,"SIDLZWOQUZRBRU-UHFFFAOYSA-N",NA,NA,NA,"Methyprylon","2","881.504032",NA,NA,NA,NA,NA,NA,NA,6429,"MASSBANK_MONA","Drug",143,"consensus","Organoheterocyclic compounds","Piperidines","Piperidinones",183.1259047951
"391.2479","N/A","Positive","[M+H]+","1","AJLFOPYRIVGYMJ","CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12","C23H34O5",NA,NA,"AJLFOPYRIVGYMJ-INTXDZFKSA-N",NA,NA,NA,"MLS002207227-01!%%CCMSLIB00000085306","2","564804",NA,NA,NA,NA,NA,NA,NA,46426,"GNPS","Drug",170,"consensus","Organoheterocyclic compounds","Lactones","Delta valerolactones",390.2406002019
"430.2741","N/A","Positive","[M+H]+","1","VKHAHZOOUSRJNA","CC#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@@]21C)C5=CC=C(C=C5)N(C)C)O","C29H35NO2",NA,NA,"VKHAHZOOUSRJNA-GCNJZUOMSA-N",NA,NA,NA,"Mifepristone","2","10458",NA,NA,NA,NA,NA,NA,NA,24334,"MASSBANK_EU","Drug",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Oxosteroids",429.2667553729
"247.1805","N/A","Positive","[M+H]+","1","GJJFMKBJSRMPLA","CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2","C15H22N2O",NA,NA,"GJJFMKBJSRMPLA-HIFRSBDPSA-N",NA,NA,NA,"Milnacipran%%CCMSLIB00000079115","2","890792",NA,NA,NA,NA,NA,NA,NA,46103,"GNPS","Drug",159,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylacetamides",246.1731893387
"422.1641","N/A","Positive","[M+H]+","1","YPELFRMCRYSPKZ","CCOc1cc(N)c(Cl)cc1C(=O)NCC2CN(Cc3ccc(F)cc3)CCO2","C21H25ClFN3O3",NA,NA,"YPELFRMCRYSPKZ-UHFFFAOYSA-N",NA,NA,NA,"MOSAPRIDE%%CCMSLIB00000078963","2","1771844",NA,NA,NA,NA,NA,NA,NA,46008,"GNPS","Drug",63,"consensus","Benzenoids","Phenol ethers","Aminophenyl ethers",421.1568235944
"402.1824","N/A","Positive","[M+H]+","1","FABPRXSRWADJSP","COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4c(=O)c(cn(C5CC5)c14)C(=O)O","C21H24FN3O4",NA,NA,"FABPRXSRWADJSP-MEDUHNTESA-N",NA,NA,NA,"Moxifloxacin%%CCMSLIB00000078942","2","1471252",NA,NA,NA,NA,NA,NA,NA,45990,"GNPS","Impurity",195,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",401.1750604744
"242.0803","N/A","Positive","[M+H]+","1","WPNJAUFVNXKLIM","CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC","C9H12ClN5O",NA,NA,"WPNJAUFVNXKLIM-UHFFFAOYSA-N",NA,NA,NA,"Moxonidine","2","238.815436",NA,NA,NA,NA,NA,NA,NA,6443,"MASSBANK_MONA","Drug",60,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",241.0730137433
"203.1503","N/A","Positive","[M+Na]+","1","YDGMGEXADBMOMJ","CN(C)C(=NCCCC(C(=O)O)N)N","C8H18N4O2",NA,NA,"YDGMGEXADBMOMJ-UHFFFAOYSA-N",NA,NA,NA,"""N,N-DIMETHYLARGININE""%%CCMSLIB00005464447","2","567142.30371",NA,NA,NA,NA,NA,NA,NA,28781,"GNPS","Drug",27,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",202.1429518428
"74.06","N/A","Positive","[M+H]+","1","ZMXDDKWLCZADIW","CN(C)C=O","C3H7NO",NA,NA,"ZMXDDKWLCZADIW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS105604%%CCMSLIB00000219551","2","2524",NA,NA,NA,NA,NA,NA,NA,47865,"GNPS","Drug",12,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",73.052739852
"132.0655","N/A","Positive","[M+H]+","1","KTHDTJVBEPMMGL","C[C@H](NC(C)=O)C(O)=O","C5H9NO3",NA,NA,"KTHDTJVBEPMMGL-VKHMYHEASA-N",NA,NA,NA,"N-ACETYL-L-ALANINE%%CCMSLIB00005884502","2","70207.980966",NA,NA,NA,NA,NA,NA,NA,45234,"GNPS","Drug",126,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",131.0582191604
"164.0376","N/A","Positive","[M+H]+","1","PWKSKIMOESPYIA","CC(=O)NC(CS)C(=O)O","C5H9NO3S",NA,NA,"PWKSKIMOESPYIA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS030401%%CCMSLIB00000214343","2","2532",NA,NA,NA,NA,NA,NA,NA,47166,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",163.0302898504
"174.1125","N/A","Positive","[M+H]+","1","WXNXCEHXYPACJF","CC(C)C[C@H](NC(C)=O)C(O)=O","C8H15NO3",NA,NA,"WXNXCEHXYPACJF-ZETCQYMHSA-N",NA,NA,NA,"N-ACETYL-L-LEUCINE%%CCMSLIB00005884883","2","1416772.739806",NA,NA,NA,NA,NA,NA,NA,45471,"GNPS","Drug",33,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",173.105169353
"192.0689","N/A","Positive","[M+H]+","1","XUYPXLNMDZIRQH","CSCCC(NC(C)=O)C(O)=O","C7H13NO3S",NA,NA,"XUYPXLNMDZIRQH-UHFFFAOYSA-N",NA,NA,NA,"N-ACETYL-DL-METHIONINE%%CCMSLIB00005884412","2","283169.565304",NA,NA,NA,NA,NA,NA,NA,45168,"GNPS","Drug",176,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",191.0615899788
"310.1133","N/A","Positive","[M+H]+","1","SQVRNKJHWKZAKO","CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O","C11H19NO9",NA,NA,"SQVRNKJHWKZAKO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS047408%%CCMSLIB00000216116","2","1516",NA,NA,NA,NA,NA,NA,NA,47468,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",309.105957214
"148.0604","N/A","Positive","[M+H]+","1","JJIHLJJYMXLCOY","CC(=O)NC(CO)C(=O)O","C5H9NO4",NA,NA,"JJIHLJJYMXLCOY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS090002%%CCMSLIB00000218514","2","2277",NA,NA,NA,NA,NA,NA,NA,47775,"GNPS","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",147.0531337825
"219.1128","N/A","Positive","[M+H]+","1","MVAWJSIDNICKHF","CC(=O)NCCc1c[nH]c2ccc(O)cc12","C12H14N2O2",NA,NA,"MVAWJSIDNICKHF-UHFFFAOYSA-N",NA,NA,NA,"MLS000859911-01!N-Acetyl-5-hydroxytryptamine%%CCMSLIB00000085908","2","192060",NA,NA,NA,NA,NA,NA,NA,46609,"GNPS","Drug",134,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Hydroxyindoles",218.105503704
"128.107","N/A","Positive","[M+H]+","1","SWGXDLRCJNEEGZ","OC=NC1CCCCC1","C7H13NO",NA,NA,"SWGXDLRCJNEEGZ-UHFFFAOYSA-N",NA,NA,NA,"N-Cyclohexylformamide","2","206.498645",NA,NA,NA,NA,NA,NA,NA,6456,"MASSBANK_MONA","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",127.0996900446
"178.0532","N/A","Positive","[M+H]+","1","PYUSHNKNPOHWEZ","CSCCC(C(=O)O)NC=O","C6H11NO3S",NA,NA,"PYUSHNKNPOHWEZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS030701%%CCMSLIB00000214370","2","2163",NA,NA,NA,NA,NA,NA,NA,47167,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",177.0459399146
"146.1176","N/A","Positive","[M+H]+","1","XJODGRWDFZVTKW","CC(C)CC(C(=O)O)NC","C7H15NO2",NA,NA,"XJODGRWDFZVTKW-UHFFFAOYSA-N",NA,NA,NA,"N-Methylleucine","2","118.623573",NA,NA,NA,NA,NA,NA,NA,5926,"MASSBANK_MONA","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",145.1102547309
"161.1285","N/A","Positive","[M+H]+","1","PQNASZJZHFPQLE","CNCCCC[C@@H](C(=O)O)N","C7H16N2O2",NA,NA,"PQNASZJZHFPQLE-LURJTMIESA-N",NA,NA,NA,"N6-Methyl-lysine; LC-tDDA; CE40","2","295.001732",NA,NA,NA,NA,NA,NA,NA,16885,"MASSBANK_MONA","Drug",16,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",160.1211537682
"154.0975","N/A","Positive","[M+H]+","1","XJWPISBUKWZALE","CC(=O)NCCC1=CN=CN1","C7H11N3O",NA,NA,"XJWPISBUKWZALE-UHFFFAOYSA-N",NA,NA,NA,"N-Acetyl-histamine; LC-tDDA; CE40","2","351.427374",NA,NA,NA,NA,NA,NA,NA,16963,"MASSBANK_MONA","Drug",12,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",153.0901879908
"393.2173","N/A","Positive","[M+H]+","1","HRRBJVNMSRJFHQ","COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2","C24H28N2O3",NA,NA,"HRRBJVNMSRJFHQ-UHFFFAOYSA-N",NA,NA,NA,"NAFTOPIDIL%%CCMSLIB00000078902","2","1727232",NA,NA,NA,NA,NA,NA,NA,45961,"GNPS","Drug",169,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",392.2099687755
"358.2013","N/A","Positive","[M+H]+","1","NETZHAKZCGBWSS","OC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c54","C21H27NO4",NA,NA,"NETZHAKZCGBWSS-OCKIPSRKSA-N",NA,NA,NA,"Nalbuphine%%CCMSLIB00000079174","2","1350152",NA,NA,NA,NA,NA,NA,NA,46141,"GNPS","Drug",188,"consensus","Benzenoids","Phenanthrenes and derivatives","",357.1939843603
"299.1503","N/A","Positive","[M+H]+","1","NOIIUHRQUVNIDD","O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2","C16H18N4O2",NA,NA,"NOIIUHRQUVNIDD-UHFFFAOYSA-N",NA,NA,NA,"MLS001076132-01!%%CCMSLIB00000085064","2","164756",NA,NA,NA,NA,NA,NA,NA,46345,"GNPS","Drug",123,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",298.1429518428
"212.0666","N/A","Positive","[M+H]+","1","LBHIOVVIQHSOQN","C1=CN=CC(=C1)C(=O)NCCO[N+]([O-])=O","C8H9N3O4",NA,NA,"LBHIOVVIQHSOQN-UHFFFAOYSA-N",NA,NA,NA,"Nicorandil%%CCMSLIB00000078364","2","7784",NA,NA,NA,NA,NA,NA,NA,45841,"GNPS","Drug",19,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",211.0592817929
"347.1238","N/A","Positive","[M+H]+","1","HYIMSNHJOBLJNT","C1=CC(=C(C=C1)[N+]([O-])=O)C2C(=C(NC(=C2C(=O)OC)C)C)C(OC)=O","C17H18N2O6",NA,NA,"HYIMSNHJOBLJNT-UHFFFAOYSA-N",NA,NA,NA,"Nifedipine%%CCMSLIB00000078299","2","559380",NA,NA,NA,NA,NA,NA,NA,45803,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",346.1164623208
"406.2085","N/A","Positive","[M+H]+","1","OEBPANQZQGQPHF","Cn1c(NCCN(CCO)CCCc2ccc(cc2)[N+](=O)[O-])cc(=O)n(C)c1=O","C19H27N5O5",NA,NA,"OEBPANQZQGQPHF-UHFFFAOYSA-N",NA,NA,NA,"Nifekalant%%CCMSLIB00000078992","2","840964",NA,NA,NA,NA,NA,NA,NA,46028,"GNPS","Drug",120,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropylamines",405.2011950032
"419.1813","N/A","Positive","[M+H]+","1","UIAGMCDKSXEBJQ","C1(=C(C(C(=C(N1)C)C(OCCOC)=O)C2=CC=CC(=C2)[N+](=O)[O-])C(OC(C)C)=O)C","C21H26N2O7",NA,NA,"UIAGMCDKSXEBJQ-UHFFFAOYSA-N",NA,NA,NA,"Nimodipine%%CCMSLIB00000078273","2","541476",NA,NA,NA,NA,NA,NA,NA,45791,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",418.1739771997
"308.0336","N/A","Positive","[M+H]+","1","YQNQNVDNTFHQSW","CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-]","C12H9N3O5S",NA,NA,"YQNQNVDNTFHQSW-UHFFFAOYSA-N",NA,NA,NA,"NITAZOXANIDE%%CCMSLIB00000079126","2","24600",NA,NA,NA,NA,NA,NA,NA,46110,"GNPS","Drug",39,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",307.026267105
"332.1209","N/A","Positive","[M+H]+","1","SGXXNSQHWDMGGP","CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1","C12H21N5O2S2",NA,NA,"SGXXNSQHWDMGGP-WDZFZDKYSA-N",NA,NA,NA,"""(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine""%%CCMSLIB00000079013","2","47056",NA,NA,NA,NA,NA,NA,NA,46044,"GNPS","Drug",79,"consensus","Organoheterocyclic compounds","Azoles","Thiazoles",331.1136423243
"118.0863","N/A","Positive","[M+H]+","1","SNDPXSYFESPGGJ","CCCC(C(=O)O)N","C5H11NO2",NA,NA,"SNDPXSYFESPGGJ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS028404%%CCMSLIB00000214233","2","1830",NA,NA,NA,NA,NA,NA,NA,47130,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",117.0789546025
"142.0264","N/A","Positive","[M+H]+","1","SUHOOTKUPISOBE","C(COP(=O)(O)O)N","C2H8NO4P",NA,NA,"SUHOOTKUPISOBE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS098001%%CCMSLIB00000219153","2","2157",NA,NA,NA,NA,NA,NA,NA,47794,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",141.0190702604
"186.0162","N/A","Positive","[M+H]+","1","BZQFBWGGLXLEPQ","C(C(C(=O)O)N)OP(=O)(O)O","C3H8NO6P",NA,NA,"BZQFBWGGLXLEPQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS031605%%CCMSLIB00000214448","2","1806",NA,NA,NA,NA,NA,NA,NA,47192,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",185.0088995046
"200.0318","N/A","Positive","[M+H]+","1","USRGIUJOYOXOQJ","C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O","C4H10NO6P",NA,NA,"USRGIUJOYOXOQJ-GBXIJSLDSA-N",NA,NA,NA,"o-Phosphothreonine","2","150.865894",NA,NA,NA,NA,NA,NA,NA,5953,"MASSBANK_MONA","Drug",16,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",199.0245495688
"447.2139","N/A","Positive","[M+H]+","1","VTRAEEWXHOVJFV","CCCc1nc(c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C(C)(C)O","C24H26N6O3",NA,NA,"VTRAEEWXHOVJFV-UHFFFAOYSA-N",NA,NA,NA,"OLMESARTAN%%CCMSLIB00000079017","2","15624",NA,NA,NA,NA,NA,NA,NA,46048,"GNPS","Impurity",43,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",446.2066147321
"220.0483","N/A","Positive","[M+H]+","1","IPWKIXLWTCNBKN","Cc1ncc([N+](=O)[O-])n1CC(O)CCl","C7H10ClN3O3",NA,NA,"IPWKIXLWTCNBKN-UHFFFAOYSA-N",NA,NA,NA,"MLS000028628-01!%%CCMSLIB00000084906","2","34064",NA,NA,NA,NA,NA,NA,NA,46297,"GNPS","Impurity",85,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",219.0410449129
"427.9885","N/A","Positive","[M+H]+","1","QRJJEGAJXVEBNE","C1=C(CO/N=C(\CN2C=CN=C2)/C3=CC=C(C=C3Cl)Cl)C(=CC(=C1)Cl)Cl","C18H13Cl4N3O",NA,NA,"QRJJEGAJXVEBNE-HKOYGPOVSA-N",NA,NA,NA,"Oxiconazole","2","351.29261",NA,NA,NA,NA,NA,NA,NA,6493,"MASSBANK_MONA","Drug",68,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",426.981248895
"302.1387","N/A","Positive","[M+H]+","1","UQCNKQCJZOAFTQ","CN1CC[C@]23C4=C5C(=CC=C4C[C@@H]1[C@@]3(CCC(=O)[C@@H]2O5)O)O","C17H19NO4",NA,NA,"UQCNKQCJZOAFTQ-ISWURRPUSA-N",NA,NA,NA,"Oxymorphone","2","1474.674962",NA,NA,NA,NA,NA,NA,NA,6495,"MASSBANK_MONA","Impurity",194,"consensus","Benzenoids","Phenanthrenes and derivatives","",301.1313841035
"349.2611","N/A","Positive","[M+H]+","1","GFRUPHOKLBPHTQ","CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2CCCCC2)O","C21H34NO3+",NA,NA,"GFRUPHOKLBPHTQ-UHFFFAOYSA-N",NA,NA,NA,"Oxyphenonium","2","195.995925",NA,NA,NA,NA,NA,NA,NA,5966,"MASSBANK_MONA","Drug",18,"consensus","Benzenoids","Benzene and substituted derivatives","",348.2538449629
"229.0972","N/A","Positive","[M+H]+","1","SHZKQBHERIJWAO","OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1","C13H12N2O2",NA,NA,"SHZKQBHERIJWAO-AATRIKPKSA-N",NA,NA,NA,"(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic%%CCMSLIB00000078920","2","276696",NA,NA,NA,NA,NA,NA,NA,45972,"GNPS","Drug",152,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Cinnamic acids",228.0898536398
"153.0546","N/A","Positive","[M+H]+","1","ZEYHEAKUIGZSGI","COC1=CC=C(C=C1)C(O)=O","C8H8O3",NA,NA,"ZEYHEAKUIGZSGI-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01101-1423%%CCMSLIB00000426583","2","238.264",NA,NA,NA,NA,NA,NA,NA,43933,"GNPS","Drug",6,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",152.0473201231
"276.0631","N/A","Positive","[M+H]+","1","WYMSBXTXOHUIGT","O=N(=O)C1=CC=C(OP(=O)(OCC)OCC)C=C1","C10H14NO6P",NA,NA,"WYMSBXTXOHUIGT-UHFFFAOYSA-N",NA,NA,NA,"Paraoxon","2","196.254131",NA,NA,NA,NA,NA,NA,NA,6505,"MASSBANK_MONA","Drug",18,"consensus","Benzenoids","Benzene and substituted derivatives","Nitrobenzenes",275.0558496972
"371.106","N/A","Positive","[M+H]+","1","TZRHLKRLEZJVIJ","CC/C(=N/S(=O)(=O)C1=CC=C(C=C1)C2=C(C)ON=C2C3=CC=CC=C3)/O","C19H18N2O4S",NA,NA,"TZRHLKRLEZJVIJ-UHFFFAOYSA-N",NA,NA,NA,"Parecoxib","2","511.886482",NA,NA,NA,NA,NA,NA,NA,6506,"MASSBANK_MONA","Impurity",81,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",370.0987037666
"319.1089","N/A","Positive","[M+H]+","1","XAGMUUZPGZWTRP","C[C@H]1COc2c(c(F)cc3c(=O)c(cn1c23)C(=O)O)C4(N)CC4","C16H15FN2O4",NA,NA,"XAGMUUZPGZWTRP-ZETCQYMHSA-N",NA,NA,NA,"PAZUFLOXACIN%%CCMSLIB00000078900","2","941468",NA,NA,NA,NA,NA,NA,NA,45959,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",318.1015611803
"334.1561","N/A","Positive","[M+H]+","1","FHFYDNQZQSQIAI","CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(C)CC3","C17H20FN3O3",NA,NA,"FHFYDNQZQSQIAI-UHFFFAOYSA-N",NA,NA,NA,"PEFLOXACIN%%CCMSLIB00000078931","2","815856",NA,NA,NA,NA,NA,NA,NA,45981,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",333.1488457239
"427.2162","N/A","Positive","[M+H]+","1","FBVFZWUMDDXLLG","O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45","C23H30N4O2S",NA,NA,"FBVFZWUMDDXLLG-HDICACEKSA-N",NA,NA,NA,"PEROSPIRONE%%CCMSLIB00000079033","2","1203136",NA,NA,NA,NA,NA,NA,NA,46056,"GNPS","Drug",93,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",426.208922918
"192.1383","N/A","Positive","[M+H]+","1","MFOCDFTXLCYLKU","CC1C(C2=CC=CC=C2)OCCN1C","C12H17NO",NA,NA,"MFOCDFTXLCYLKU-UHFFFAOYSA-N",NA,NA,NA,"Phendimetrazine","2","1416.723652",NA,NA,NA,NA,NA,NA,NA,6516,"MASSBANK_MONA","Drug",178,"consensus","Organoheterocyclic compounds","Oxazinanes","Morpholines",191.130990173
"137.1073","N/A","Positive","[M+H]+","1","RMUCZJUITONUFY","NNCCc(c1)cccc1","C8H12N2",NA,NA,"RMUCZJUITONUFY-UHFFFAOYSA-N",NA,NA,NA,"Phenelzine","2","146.109077",NA,NA,NA,NA,NA,NA,NA,6517,"MASSBANK_MONA","Drug",13,"consensus","Benzenoids","Benzene and substituted derivatives","",136.1000243956
"122.0964","N/A","Positive","[M+H]+","1","BHHGXPLMPWCGHP","NCCC1=CC=CC=C1","C8H11N",NA,NA,"BHHGXPLMPWCGHP-UHFFFAOYSA-N",NA,NA,NA,"PHENETHYLAMINE%%CCMSLIB00005884854","2","106003.350134",NA,NA,NA,NA,NA,NA,NA,45454,"GNPS","Drug",111,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",121.0891253583
"121.0648","N/A","Positive","[M+H]+","1","DTUQWGWMVIHBKE","O=CCC1=CC=CC=C1","C8H8O",NA,NA,"DTUQWGWMVIHBKE-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB06236-2479%%CCMSLIB00000426685","2","126.926",NA,NA,NA,NA,NA,NA,NA,43980,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylacetaldehydes",120.0574908789
"175.0155","N/A","Positive","[M+H]+","1","CMPQUABWPXYYSH","c(c1)ccc(c1)OP(O)(O)=O","C6H7O4P",NA,NA,"CMPQUABWPXYYSH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003704%%CCMSLIB00000219931","2","633664",NA,NA,NA,NA,NA,NA,NA,32387,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",174.0081712231
"127.039","N/A","Positive","[M+H]+","1","QCDYQQDYXPDABM","OC=1C=C(O)C=C(O)C1","C6H6O3",NA,NA,"QCDYQQDYXPDABM-UHFFFAOYSA-N",NA,NA,NA,"Phloroglucinol","2","119.851215",NA,NA,NA,NA,NA,NA,NA,5991,"MASSBANK_MONA","Drug",19,"consensus","Benzenoids","Phenols","Benzenetriols and derivatives",126.0316700589
"140.9947","N/A","Positive","[M+H]+","1","XUYJLQHKOGNDPB","OC(=O)CP(O)(O)=O","C2H5O5P",NA,NA,"XUYJLQHKOGNDPB-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB04110-2366%%CCMSLIB00000427229","2","273.031",NA,NA,NA,NA,NA,NA,NA,44214,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Organic phosphonic acids and derivatives","Organic phosphonic acids",139.987435781
"262.0475","N/A","Positive","[M+H]+","1","DCWXELXMIBXGTH","C1=C(C=CC(=C1)OP(=O)(O)O)CC(C(=O)O)N","C9H12NO6P",NA,NA,"DCWXELXMIBXGTH-UHFFFAOYSA-N",NA,NA,NA,"Phosphotyrosine","2","151.09951",NA,NA,NA,NA,NA,NA,NA,5994,"MASSBANK_MONA","Drug",16,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",261.040199633
"167.0339","N/A","Positive","[M+H]+","1","XNGIFLGASWRNHJ","OC(=O)C1=CC=CC=C1C(O)=O","C8H6O4",NA,NA,"XNGIFLGASWRNHJ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02107-2004%%CCMSLIB00000427088","2","106.182",NA,NA,NA,NA,NA,NA,NA,44158,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",166.026584681
"318.3003","N/A","Positive","[M+H]+","1","AERBNCYCJBRYDG","CCCCCCCCCCCCCCC(C(C(CO)N)O)O","C18H39NO3",NA,NA,"AERBNCYCJBRYDG-UHFFFAOYSA-N",NA,NA,NA,"Phytosphingosine%%CCMSLIB00000077198","2","94768",NA,NA,NA,NA,NA,NA,NA,44260,"GNPS","Drug",159,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",317.2929701234
"245.0591","N/A","Positive","[M+H]+","1","UUTKICFRNVKFRG","C1CC(=N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O)O","C9H12N2O4S",NA,NA,"UUTKICFRNVKFRG-WDSKDSINSA-N",NA,NA,NA,"Pidotimod","2","291.975307",NA,NA,NA,NA,NA,NA,NA,6529,"MASSBANK_MONA","Impurity",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",244.051753574
"246.1713","N/A","Positive","[M+H]+","1","IVVNZDGDKPTYHK","CC(C(C)(C)C)N/C(=N\C#N)/N=C/1\C=CNC=C1","C13H19N5",NA,NA,"IVVNZDGDKPTYHK-UHFFFAOYSA-N",NA,NA,NA,"Pinacidil","2","221.448055",NA,NA,NA,NA,NA,NA,NA,6531,"MASSBANK_MONA","Drug",61,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","",245.1640216359
"332.07","N/A","Positive","[M+H]+","1","QYSPLQLAKJAUJT","CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3","C15H13N3O4S",NA,NA,"QYSPLQLAKJAUJT-UHFFFAOYSA-N",NA,NA,NA,"MLS001304054-01!piroxicam36322-90-4%%CCMSLIB00000085235","2","487244",NA,NA,NA,NA,NA,NA,NA,46403,"GNPS","Drug",143,"consensus","Organoheterocyclic compounds","Benzothiazines","",331.0626526113
"422.1762","N/A","Positive","[M+H]+","1","VGYFMXBACGZSIL","FC(C=C1)=CC=C1C2=C(/C=C/[C@H](C[C@@H](O)CC(O)=O)O)C(C3CC3)=NC4=CC=CC=C42","C25H24FNO4",NA,NA,"VGYFMXBACGZSIL-MCBHFWOFSA-N",NA,NA,NA,"Pitavastatin","2","347.860369",NA,NA,NA,NA,NA,NA,NA,6535,"MASSBANK_MONA","Drug",86,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Phenylquinolines",421.168912464
"296.1467","N/A","Positive","[M+H]+","1","FIADGNVRKBPQEU","CN1CCC(=C2C3=C(C=CC=C3)CCC4=C2C=CS4)CC1","C19H21NS",NA,NA,"FIADGNVRKBPQEU-UHFFFAOYSA-N",NA,NA,NA,"Pizotifen","2","387.918113",NA,NA,NA,NA,NA,NA,NA,6536,"MASSBANK_MONA","Drug",149,"consensus","Organoheterocyclic compounds","Cycloheptathiophenes","",295.1394463693
"212.1216","N/A","Positive","[M+H]+","1","FASDKYOPVNHBLU","CCCN[C@H]1CCC2=C(C1)SC(=N)N2","C10H17N3S",NA,NA,"FASDKYOPVNHBLU-ZETCQYMHSA-N",NA,NA,NA,"Pramipexole","2","200.124541",NA,NA,NA,NA,NA,NA,NA,6537,"MASSBANK_MONA","Impurity",58,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",211.1142942513
"325.1102","N/A","Positive","[M+H]+","1","MWQCHHACWWAQLJ","C1=CC=C(C=C1)C2=NCC(=O)N(CC3CC3)C4=C2C=C(C=C4)Cl","C19H17ClN2O",NA,NA,"MWQCHHACWWAQLJ-UHFFFAOYSA-N",NA,NA,NA,"Prazepam","2","227.402018",NA,NA,NA,NA,NA,NA,NA,6539,"MASSBANK_MONA","Drug",51,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",324.1029168882
"374.1452","N/A","Positive","[M+H]+","1","WIKYUJGCLQQFNW","CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1","C20H24ClN3S",NA,NA,"WIKYUJGCLQQFNW-UHFFFAOYSA-N",NA,NA,NA,"Prochlorperazine%%CCMSLIB00000079203","2","685424",NA,NA,NA,NA,NA,NA,NA,46161,"GNPS","Drug",92,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",373.137922186
"219.1465","N/A","Positive","[M+H]+","1","UFAHZIUFPNSHSL","CCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C","C10H20NO4",NA,NA,"UFAHZIUFPNSHSL-MRVPVSSYSA-O",NA,NA,NA,"Propionylcarnitine%%CCMSLIB00005885048","2","346479.288042",NA,NA,NA,NA,NA,NA,NA,45592,"GNPS","Drug",16,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",218.1392091356
"89.1073","N/A","Positive","[M+H]+","1","KIDHWZJUCRJVML","C(CCN)CN","C4H12N2",NA,NA,"KIDHWZJUCRJVML-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS006802%%CCMSLIB00000212625","2","1455",NA,NA,NA,NA,NA,NA,NA,46803,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",88.1000243956
"170.0812","N/A","Positive","[M+H]+","1","LXNHXLLTXMVWPM","CC1=NC=C(C(=C1O)CO)CO","C8H11NO3",NA,NA,"LXNHXLLTXMVWPM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033203%%CCMSLIB00000214561","2","2774",NA,NA,NA,NA,NA,NA,NA,47212,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridoxines",169.0738692246
"130.0499","N/A","Positive","[M+H]+","1","ODHCTXKNWHHXJC","C1CC(=O)NC1C(=O)O","C5H7NO3",NA,NA,"ODHCTXKNWHHXJC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS028703%%CCMSLIB00000214258","2","2298",NA,NA,NA,NA,NA,NA,NA,47140,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",129.0425690962
"360.1376","N/A","Positive","[M+H]+","1","YREYEVIYCVEVJK","CC1=C(CS(=O)C2=NC3=C(C=CC=C3)N2)N=CC=C1OCCCOC","C18H21N3O3S",NA,NA,"YREYEVIYCVEVJK-UHFFFAOYSA-N",NA,NA,NA,"Rabeprazole","2","204.007627",NA,NA,NA,NA,NA,NA,NA,6021,"MASSBANK_MONA","Drug",33,"consensus","Organoheterocyclic compounds","Benzimidazoles","Sulfinylbenzimidazoles",359.130338246
"386.1421","N/A","Positive","[M+H]+","1","ODUOJXZPIYUATO","CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2","C21H23NO4S",NA,NA,"ODUOJXZPIYUATO-UHFFFAOYSA-N",NA,NA,NA,"""Glycine,%%CCMSLIB00000079175","2","194752",NA,NA,NA,NA,NA,NA,NA,46142,"GNPS","Drug",159,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",385.1347549219
"347.0924","N/A","Positive","[M+H]+","1","WAOQONBSWFLFPE","CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC","C15H20Cl2N2O3",NA,NA,"WAOQONBSWFLFPE-VIFPVBQESA-N",NA,NA,NA,"Raclopride%%CCMSLIB00000079206","2","352912",NA,NA,NA,NA,NA,NA,NA,46163,"GNPS","Drug",152,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",346.0850739387
"459.1333","N/A","Positive","[M+H]+","1","IVTVGDXNLFLDRM","CN(Cc1ccc2nc(C)nc(O)c2c1)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O","C21H22N4O6S",NA,NA,"IVTVGDXNLFLDRM-HNNXBMFYSA-N",NA,NA,NA,"RALTITREXED%%CCMSLIB00000079073","2","390968",NA,NA,NA,NA,NA,NA,NA,46081,"GNPS","Drug",170,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",458.1259811496
"269.1648","N/A","Positive","[M+H]+","1","YSGASDXSLKIKOD","CC(Cc1ccccc1)(NC(=O)CN)c2ccccc2","C17H20N2O",NA,NA,"YSGASDXSLKIKOD-UHFFFAOYSA-N",NA,NA,NA,"""Acetamide,%%CCMSLIB00000079267","2","297976",NA,NA,NA,NA,NA,NA,NA,46190,"GNPS","Drug",138,"consensus","Phenylpropanoids and polyketides","Stilbenes","",268.1575392745
"847.4488","N/A","Positive","[M+H]+","1","ATEBXHFBFRCZMA","[C@@H]1([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]2(OC3C(=C(C4C(C(NC(/C(=C\C=C\[C@H]([C@@H]([C@@H]1C)O)C)C)=O)=C5C(C=4C=3C2=O)=NC6(N5)CCN(CC6)CC(C)C)=O)O)C)C)OC)C)OC(=O)C)C)O","C46H62N4O11",NA,NA,"ATEBXHFBFRCZMA-PTNJLTGGSA-N",NA,NA,NA,"Rifabutin%%CCMSLIB00000078271","2","2224408",NA,NA,NA,NA,NA,NA,NA,45789,"GNPS","Drug",195,"consensus","Phenylpropanoids and polyketides","Macrolactams","",846.4414848541
"235.0147","N/A","Positive","[M+H]+","1","FTALBRSUTCGOEG","Nc1nc2ccc(OC(F)(F)F)cc2s1","C8H5F3N2OS",NA,NA,"FTALBRSUTCGOEG-UHFFFAOYSA-N",NA,NA,NA,"MLS000069369-01!RILUZOLE1744-22-5%%CCMSLIB00000085921","2","1851676",NA,NA,NA,NA,NA,NA,NA,46611,"GNPS","Drug",175,"consensus","Organoheterocyclic compounds","Benzothiazoles","",234.007444083
"270.1713","N/A","Positive","[M+H]+","1","ULFRLSNUDGIQQP","CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12","C15H19N5",NA,NA,"ULFRLSNUDGIQQP-UHFFFAOYSA-N",NA,NA,NA,"RIZATRIPTAN%%CCMSLIB00000079264","2","128756",NA,NA,NA,NA,NA,NA,NA,46187,"GNPS","Drug",146,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",269.1640216359
"275.2118","N/A","Positive","[M+H]+","1","ZKMNUMMKYBVTFN","CCCN1CCCCC1/C(=N/C2=C(C)C=CC=C2C)/O","C17H26N2O",NA,NA,"ZKMNUMMKYBVTFN-UHFFFAOYSA-N",NA,NA,NA,"Ropivacaine","2","161.934535",NA,NA,NA,NA,NA,NA,NA,6569,"MASSBANK_MONA","Impurity",57,"consensus","Organoheterocyclic compounds","Piperidines","Piperidinecarboxylic acids and derivatives",274.2044894671
"358.122","N/A","Positive","[M+H]+","1","YASAKCUCGLMORW","CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3","C18H19N3O3S",NA,NA,"YASAKCUCGLMORW-UHFFFAOYSA-N",NA,NA,NA,"ROSIGLITAZONE%%CCMSLIB00000078962","2","499424",NA,NA,NA,NA,NA,NA,NA,46007,"GNPS","Drug",104,"consensus","Benzenoids","Phenol ethers","",357.1146881818
"349.2122","N/A","Positive","[M+H]+","1","SMTZFNFIKUPEJC","CC(=O)OC/C(=N/CCCOC1=CC(=CC=C1)CN2CCCCC2)/O","C19H28N2O4",NA,NA,"SMTZFNFIKUPEJC-UHFFFAOYSA-N",NA,NA,NA,"Roxane","2","407.43876",NA,NA,NA,NA,NA,NA,NA,6571,"MASSBANK_MONA","Drug",91,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",348.2048833976
"364.1126","N/A","Positive","[M+H]+","1","NJCJBUHJQLFDSW","CN1CCN(CC1)c2c(F)cc3c(=O)c(cn4CCSc2c43)C(=O)O","C17H18FN3O3S",NA,NA,"NJCJBUHJQLFDSW-UHFFFAOYSA-N",NA,NA,NA,"rufloxacin%%CCMSLIB00000079024","2","14776",NA,NA,NA,NA,NA,NA,NA,46052,"GNPS","Drug",47,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",363.1052663497
"671.3915","N/A","Positive","[M+H]+","1","QWAXKHKRTORLEM","CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4","C38H50N6O5",NA,NA,"QWAXKHKRTORLEM-UGJKXSETSA-N",NA,NA,NA,"MLS001195635-01!SAQUINAVIR%%CCMSLIB00000085050","2","3223080",NA,NA,NA,NA,NA,NA,NA,46340,"GNPS","Drug",194,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxamides",670.3842447467
"90.055","N/A","Positive","[M+H]+","1","FSYKKLYZXJSNPZ","CNCC(=O)O","C3H7NO2",NA,NA,"FSYKKLYZXJSNPZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033705%%CCMSLIB00000214604","2","1684",NA,NA,NA,NA,NA,NA,NA,47226,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",89.0476544741
"304.1543","N/A","Positive","[M+H]+","1","STECJAGHUSJQJN","CN1[C@H]2CC(C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4","C17H21NO4",NA,NA,"STECJAGHUSJQJN-USLFZFAMSA-N",NA,NA,NA,"""Benzeneacetic%%CCMSLIB00000079169","2","569968",NA,NA,NA,NA,NA,NA,NA,46137,"GNPS","Drug",153,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Beta hydroxy acids and derivatives",303.1470341677
"186.0873","N/A","Positive","[M+H]+","1","KPQZUUQMTUIKBP","CC(O)Cn1c(C)ncc1[N+](=O)[O-]","C7H11N3O3",NA,NA,"KPQZUUQMTUIKBP-UHFFFAOYSA-N",NA,NA,NA,"MLS001201813-01!1-(2-Methyl-5-nitro-imidazol-1-yl)-propan-2-ol%%CCMSLIB00000085800","2","17200",NA,NA,NA,NA,NA,NA,NA,46578,"GNPS","Drug",60,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",185.080017235
"280.1827","N/A","Positive","[M+H]+","1","UNAANXDKBXWMLN","CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2","C17H26ClN",NA,NA,"UNAANXDKBXWMLN-UHFFFAOYSA-N",NA,NA,NA,"Sibutramine%%CCMSLIB00000079253","2","1217616",NA,NA,NA,NA,NA,NA,NA,46181,"GNPS","Drug",135,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",279.1753535498
"329.2587","N/A","Positive","[M+H]+","1","LKAJKIOFIWVMDJ","C[C@](O)(CC1)[C@@]2(C)[C@@H]1[C@H](CC[C@@H]3[C@]4(C)CC5=CNN=C5C3)[C@@H]4CC2","C21H32N2O",NA,NA,"LKAJKIOFIWVMDJ-QOJGXCKPSA-N",NA,NA,NA,"stanozolol%%CCMSLIB00005723992","2","9134530",NA,NA,NA,NA,NA,NA,NA,27942,"GNPS","Drug",128,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",328.2514396597
"225.087","N/A","Positive","[M+H]+","1","XNKLLVCARDGLGL","CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O","C10H12N2O4",NA,NA,"XNKLLVCARDGLGL-JGVFFNPUSA-N",NA,NA,NA,"Massbank:LU106602%%CCMSLIB00005765887","2","661831.511475",NA,NA,NA,NA,NA,NA,NA,39692,"GNPS","Impurity",14,"consensus","Nucleosides, nucleotides, and analogues","Nucleoside and nucleotide analogues","",224.079682884
"296.1427","N/A","Positive","[M+H]+","1","KQKPFRSPSRPDEB","CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1","C14H21N3O2S",NA,NA,"KQKPFRSPSRPDEB-UHFFFAOYSA-N",NA,NA,NA,"MLS001195659-01!sumatriptan%%CCMSLIB00000085309","2","125788",NA,NA,NA,NA,NA,NA,NA,46428,"GNPS","Drug",157,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",295.1354236239
"168.1019","N/A","Positive","[M+H]+","1","YRCWQPVGYLYSOX","CNCC(O)c(c1)ccc(O)c1","C9H13NO2",NA,NA,"YRCWQPVGYLYSOX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO004056%%CCMSLIB00000220634","2","5178223",NA,NA,NA,NA,NA,NA,NA,32597,"GNPS","Drug",27,"consensus","Benzenoids","Phenols","1-hydroxy-2-unsubstituted benzenoids",167.0946046667
"199.123","N/A","Positive","[M+H]+","1","YLJREFDVOIBQDA","Nc1c2CCCCc2nc3ccccc13","C13H14N2",NA,NA,"YLJREFDVOIBQDA-UHFFFAOYSA-N",NA,NA,NA,"""9-AMINO-1,2,3,4-TETRAHYDROACRIDINE%%CCMSLIB00000079164","2","392712",NA,NA,NA,NA,NA,NA,NA,46134,"GNPS","Drug",46,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Benzoquinolines",198.1156744598
"189.1346","N/A","Positive","[M+H]+","1","NTNWOCRCBQPEKQ","CNC(=N)NCCC[C@@H](C(=O)O)N","C7H16N4O2",NA,NA,"NTNWOCRCBQPEKQ-YFKPBYRVSA-N",NA,NA,NA,"Targinine","2","187.16094",NA,NA,NA,NA,NA,NA,NA,6594,"MASSBANK_MONA","Drug",18,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",188.1273017786
"126.0219","N/A","Positive","[M+H]+","1","XOAAWQZATWQOTB","C(CS(=O)(=O)O)N","C2H7NO3S",NA,NA,"XOAAWQZATWQOTB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS034703%%CCMSLIB00000214647","2","1746",NA,NA,NA,NA,NA,NA,NA,47238,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Organic sulfonic acids and derivatives","Organosulfonic acids and derivatives",125.0146397862
"388.1979","N/A","Positive","[M+H]+","1","VCKUSRYTPJJLNI","COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4CCCO4","C19H25N5O4",NA,NA,"VCKUSRYTPJJLNI-AWEZNQCLSA-N",NA,NA,NA,"MLS001165675-01!terazosin%%CCMSLIB00000085192","2","763200",NA,NA,NA,NA,NA,NA,NA,46386,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",387.1906303169
"230.0693","N/A","Positive","[M+H]+","1","JOCBASBOOFNAJA","O=S(=O)(O)CCNC(CO)(CO)CO","C6H15NO6S",NA,NA,"JOCBASBOOFNAJA-UHFFFAOYSA-N",NA,NA,NA,"TES","2","230.438675",NA,NA,NA,NA,NA,NA,NA,6075,"MASSBANK_MONA","Drug",22,"consensus","Organic acids and derivatives","Organic sulfonic acids and derivatives","Organosulfonic acids and derivatives",229.0619839093
"175.1077","N/A","Positive","[M+H]+","1","DATAGRPVKZEWHA","CCNC(CCC(N)C(O)=O)=O","C7H14N2O3",NA,NA,"DATAGRPVKZEWHA-UHFFFAOYSA-N",NA,NA,NA,"theanine%%CCMSLIB00000579257","2","99384",NA,NA,NA,NA,NA,NA,NA,44278,"GNPS","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",174.1004183261
"134.027","N/A","Positive","[M+H]+","1","DZLNHFMRPBPULJ","C1C(C(=O)O)NCS1","C4H7NO2S",NA,NA,"DZLNHFMRPBPULJ-UHFFFAOYSA-N",NA,NA,NA,"Thiazolidine-4-carboxylic acid","2","164",NA,NA,NA,NA,NA,NA,NA,6606,"MASSBANK_MONA","Impurity",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",133.0197251641
"123.0652","N/A","Positive","[M+H]+","1","UNXHWFMMPAWVPI","OC[C@H](O)[C@H](O)CO","C4H10O4",NA,NA,"UNXHWFMMPAWVPI-ZXZARUISSA-N",NA,NA,NA,"ERYTHRITOL%%CCMSLIB00005884550","2","23928.670179",NA,NA,NA,NA,NA,NA,NA,45264,"GNPS","Drug",60,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",122.0578848094
"243.0975","N/A","Positive","[M+H]+","1","IQFYYKKMVGJFEH","CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O","C10H14N2O5",NA,NA,"IQFYYKKMVGJFEH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS035508%%CCMSLIB00000214713","2","1849",NA,NA,NA,NA,NA,NA,NA,47262,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","Pyrimidine 2'-deoxyribonucleosides",242.0902475703
"323.0639","N/A","Positive","[M+H]+","1","GYOZYWVXFNDGLU","CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O","C10H15N2O8P",NA,NA,"GYOZYWVXFNDGLU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS035812%%CCMSLIB00000214772","2","1560",NA,NA,NA,NA,NA,NA,NA,47268,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine deoxyribonucleotides",322.0565779787
"151.1117","N/A","Positive","[M+H]+","1","MGSRCZKZVOBKFT","CC(C)C1=C(O)C=C(C)C=C1","C10H14O",NA,NA,"MGSRCZKZVOBKFT-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01878-1775%%CCMSLIB00000426495","2","536.957",NA,NA,NA,NA,NA,NA,NA,43890,"GNPS","Drug",17,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",150.1044410715
"376.1399","N/A","Positive","[M+H]+","1","PBJUNZJWGZTSKL","Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C","C20H25NO2S2",NA,NA,"PBJUNZJWGZTSKL-MRXNPFEDSA-N",NA,NA,NA,"TIAGABINE%%CCMSLIB00000079027","2","1497272",NA,NA,NA,NA,NA,NA,NA,46053,"GNPS","Drug",177,"consensus","Organoheterocyclic compounds","Piperidines","Piperidinecarboxylic acids and derivatives",375.1326464319
"248.07","N/A","Positive","[M+H]+","1","HJLSLZFTEKNLFI","CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]","C8H13N3O4S",NA,NA,"HJLSLZFTEKNLFI-UHFFFAOYSA-N",NA,NA,NA,"MLS001146883-01!%%CCMSLIB00000085778","2","28992",NA,NA,NA,NA,NA,NA,NA,46574,"GNPS","Drug",94,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",247.0626526113
"193.1335","N/A","Positive","[M+H]+","1","BUJAGSGYPOAWEI","CC(N)C(=O)Nc1c(C)cccc1C","C11H16N2O",NA,NA,"BUJAGSGYPOAWEI-UHFFFAOYSA-N",NA,NA,NA,"TOCAINIDE%%CCMSLIB00000078994","2","33036",NA,NA,NA,NA,NA,NA,NA,46029,"GNPS","Drug",58,"consensus","Benzenoids","Benzene and substituted derivatives","Xylenes",192.1262391461
"422.171","N/A","Positive","[M+H]+","1","UCFGDBYHRUNTLO","CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccc(O)c(CN(C)C)c5cc4Cn3c2=O","C23H23N3O5",NA,NA,"UCFGDBYHRUNTLO-QHCPKHFHSA-N",NA,NA,NA,"Topotecan%%CCMSLIB00000078901","2","625612",NA,NA,NA,NA,NA,NA,NA,45960,"GNPS","Drug",191,"consensus","Alkaloids and derivatives","Camptothecins","",421.1637468644
"406.1932","N/A","Positive","[M+H]+","1","XFCLJVABOIYOMF","CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3","C26H28ClNO",NA,NA,"XFCLJVABOIYOMF-QPLCGJKRSA-N",NA,NA,NA,"TOREMIFENE%%CCMSLIB00000079048","2","741328",NA,NA,NA,NA,NA,NA,NA,46065,"GNPS","Drug",114,"consensus","Phenylpropanoids and polyketides","Stilbenes","",405.1859182361
"328.1179","N/A","Positive","[M+H]+","1","NZHGWWWHIYHZNX","COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC","C18H17NO5",NA,NA,"NZHGWWWHIYHZNX-CSKARUKUSA-N",NA,NA,NA,"MLS001065902-01!%%CCMSLIB00000085388","2","272984",NA,NA,NA,NA,NA,NA,NA,46450,"GNPS","Drug",157,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Cinnamic acid amides",327.1106486614
"372.1586","N/A","Positive","[M+H]+","1","PHLBKPHSAVXXEF","ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1","C19H22ClN5O",NA,NA,"PHLBKPHSAVXXEF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU071202%%CCMSLIB00005765075","2","3961305.756593",NA,NA,NA,NA,NA,NA,NA,39569,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",371.1512640643
"343.0512","N/A","Positive","[M+H]+","1","JOFWLTCLBGQGBO","CC1=NN=C2CN=C(C3=C(C=CC=C3)Cl)C4=C(C=CC(=C4)Cl)N12","C17H12Cl2N4",NA,NA,"JOFWLTCLBGQGBO-UHFFFAOYSA-N",NA,NA,NA,"Triazolam","2","197.098503",NA,NA,NA,NA,NA,NA,NA,6624,"MASSBANK_MONA","Drug",71,"consensus","Organoheterocyclic compounds","Benzodiazepines","1,4-benzodiazepines",342.043877826
"408.1716","N/A","Positive","[M+H]+","1","ZEWQUBUPAILYHI","CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1","C21H24F3N3S",NA,NA,"ZEWQUBUPAILYHI-UHFFFAOYSA-N",NA,NA,NA,"Trifluoperazine%%CCMSLIB00000079172","2","242232",NA,NA,NA,NA,NA,NA,NA,46139,"GNPS","Drug",166,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",407.164279076
"253.0972","N/A","Positive","[M+H]+","1","CTRLABGOLIVAIY","NC(=O)N1c2ccccc2CC(=O)c3ccccc13","C15H12N2O2",NA,NA,"CTRLABGOLIVAIY-UHFFFAOYSA-N",NA,NA,NA,"MLS001201742-01!%%CCMSLIB00000085857","2","196900",NA,NA,NA,NA,NA,NA,NA,46596,"GNPS","Drug",186,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",252.0898536398
"388.2118","N/A","Positive","[M+H]+","1","LORDFXWUHHSAQU","CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2","C22H29NO5",NA,NA,"LORDFXWUHHSAQU-UHFFFAOYSA-N",NA,NA,NA,"TRIMEBUTINE%%CCMSLIB00000079022","2","1646364",NA,NA,NA,NA,NA,NA,NA,46051,"GNPS","Drug",92,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",387.2045490466
"285.1598","N/A","Positive","[M+H]+","1","ZNRGQMMCGHDTEI","CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43","C17H20N2O2",NA,NA,"ZNRGQMMCGHDTEI-FUNVUKJBSA-N",NA,NA,NA,"Tropisetron%%CCMSLIB00000004604","2","65170.714799",NA,NA,NA,NA,NA,NA,NA,28112,"GNPS","Drug",95,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",284.1524538966
"295.1652","N/A","Positive","[M+H]+","1","YSIITVVESCNIPR","COC1=CC(=CC(=C1OC)OC)/C(=N/C2CCCNC2)/O","C15H22N2O4",NA,NA,"YSIITVVESCNIPR-UHFFFAOYSA-N",NA,NA,NA,"Troxipide","2","219.651669",NA,NA,NA,NA,NA,NA,NA,6633,"MASSBANK_MONA","Drug",65,"consensus","Benzenoids","Phenol ethers","Anisoles",294.157933205
"161.1073","N/A","Positive","[M+H]+","1","APJYDQYYACXCRM","C1=CC=C2C(=C1)C(=CN2)CCN","C10H12N2",NA,NA,"APJYDQYYACXCRM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS006904%%CCMSLIB00000212633","2","3707",NA,NA,NA,NA,NA,NA,NA,46806,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",160.1000243956
"204.1131","N/A","Positive","[M+H]+","1","JLSKPBDKNIXMBS","NC(CC1=CNC2=CC=CC=C12)C(N)=O","C11H13N3O",NA,NA,"JLSKPBDKNIXMBS-UHFFFAOYSA-N",NA,NA,NA,"L-TRYPTOPHANAMIDE%%CCMSLIB00005883249","2","4998364.451184",NA,NA,NA,NA,NA,NA,NA,44404,"GNPS","Drug",76,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",203.105838055
"113.0346","N/A","Positive","[M+H]+","1","ISAKRJDGNUQOIC","C1=CNC(=O)NC1=O","C4H4N2O2",NA,NA,"ISAKRJDGNUQOIC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS006102%%CCMSLIB00000212610","2","2282",NA,NA,NA,NA,NA,NA,NA,46799,"GNPS","Impurity",8,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",112.027253383
"388.2343","N/A","Positive","[M+H]+","1","ICMGLRUYEQNHPF","COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2","C20H29N5O3",NA,NA,"ICMGLRUYEQNHPF-UHFFFAOYSA-N",NA,NA,NA,"URAPIDIL%%CCMSLIB00000079194","2","751436",NA,NA,NA,NA,NA,NA,NA,46154,"GNPS","Drug",137,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",387.2270158232
"191.0662","N/A","Positive","[M+H]+","1","LCQLHJZYVOQKHU","C(CC(=O)O)C(C(=O)O)NC(=N)O","C6H10N2O5",NA,NA,"LCQLHJZYVOQKHU-UHFFFAOYSA-N",NA,NA,NA,"Ureidoglutaric acid","2","220.457416",NA,NA,NA,NA,NA,NA,NA,6114,"MASSBANK_MONA","Drug",17,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",190.0589474419
"325.0431","N/A","Positive","[M+H]+","1","DJJCXFVJDGTHFX","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O","C9H13N2O9P",NA,NA,"DJJCXFVJDGTHFX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS037212%%CCMSLIB00000214930","2","1594",NA,NA,NA,NA,NA,NA,NA,47310,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",324.0358425366
"325.1619","N/A","Positive","[M+H]+","1","HDOVUKNUBWVHOX","CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(N)nc12","C13H20N6O4",NA,NA,"HDOVUKNUBWVHOX-QMMMGPOBSA-N",NA,NA,NA,"MLS001304747-01!valacyclovir%%CCMSLIB00000085746","2","14164",NA,NA,NA,NA,NA,NA,NA,46563,"GNPS","Impurity",54,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",324.1545791616
"315.0798","N/A","Positive","[M+H]+","1","LNPDTQAFDNKSHK","Cc1onc(c1c2ccc(cc2)S(=O)(=O)N)c3ccccc3","C16H14N2O3S",NA,NA,"LNPDTQAFDNKSHK-UHFFFAOYSA-N",NA,NA,NA,"MLS001165699-01!VALDECOXIB%%CCMSLIB00000085955","2","258888",NA,NA,NA,NA,NA,NA,NA,46622,"GNPS","Impurity",148,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",314.0724890161
"489.2279","N/A","Positive","[M+H]+","1","SECKRCOLJRRGGV","CCCc1nc(C)c2c(O)nc(nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4","C23H32N6O4S",NA,NA,"SECKRCOLJRRGGV-UHFFFAOYSA-N",NA,NA,NA,"VARDENAFIL%%CCMSLIB00000079076","2","843208",NA,NA,NA,NA,NA,NA,NA,46084,"GNPS","Drug",125,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",488.2205502368
"754.4174","N/A","Positive","[M+H]+","1","HHJUWIANJFBDHT","CC[C@]1(O)C[C@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](O)[C@]7(O)C(=O)N","C43H55N5O7",NA,NA,"HHJUWIANJFBDHT-KOTLKJBCSA-N",NA,NA,NA,"VINDESINE%%CCMSLIB00000079214","2","155740",NA,NA,NA,NA,NA,NA,NA,46166,"GNPS","Drug",185,"consensus","Alkaloids and derivatives","Vinca alkaloids","",753.4101251462
"267.124","N/A","Positive","[M+H]+","1","NQDJXKOVJZTUJA","Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12","C15H14N4O",NA,NA,"NQDJXKOVJZTUJA-UHFFFAOYSA-N",NA,NA,NA,"MLS001055309-01!Viramune%%CCMSLIB00000085740","2","1635716",NA,NA,NA,NA,NA,NA,NA,46561,"GNPS","Drug",192,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",266.1167370923
"312.1666","N/A","Positive","[M+H]+","1","DSFGXPJYDCSWTA","CN(CCO)CC(CN1C=NC2=C1C(=O)N(C)C(=O)N2C)O","C13H21N5O4",NA,NA,"DSFGXPJYDCSWTA-UHFFFAOYSA-N",NA,NA,NA,"Xanthinol","2","542.447951",NA,NA,NA,NA,NA,NA,NA,6652,"MASSBANK_MONA","Drug",110,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",311.1593301885
"269.0732","N/A","Positive","[M+H]+","1","HJMQDJPMQIHLPB","COc1cc(ccc1OC(F)F)c2ccc(O)nn2","C12H10F2N2O3",NA,NA,"HJMQDJPMQIHLPB-UHFFFAOYSA-N",NA,NA,NA,"""MLS001401422-01!3(2H)-Pyridazinone,%%CCMSLIB00000085530","2","270472",NA,NA,NA,NA,NA,NA,NA,46498,"GNPS","Drug",174,"consensus","Organoheterocyclic compounds","Diazines","Pyridazines and derivatives",268.0659245977
"323.1853","N/A","Positive","[M+H]+","1","DWTTZBARDOXEAM","C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1","C18H26O5",NA,NA,"DWTTZBARDOXEAM-GXTWGEPZSA-N",NA,NA,NA,"MLS001174878-01!Zearalanol%%CCMSLIB00000085738","2","105268",NA,NA,NA,NA,NA,NA,NA,46560,"GNPS","Drug",171,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","",322.1779999451
"237.0692","N/A","Positive","[M+H]+","1","MWLSOWXNZPKENC","CC(C1=CC2=C(C=CC=C2)S1)N(C(=N)O)O","C11H12N2O2S",NA,NA,"MWLSOWXNZPKENC-UHFFFAOYSA-N",NA,NA,NA,"Zileuton","2","152.688852",NA,NA,NA,NA,NA,NA,NA,6657,"MASSBANK_MONA","Drug",25,"consensus","Organoheterocyclic compounds","Benzothiophenes","1-benzothiophenes",236.0619243298
"288.1707","N/A","Positive","[M+H]+","1","ULSDMUVEXKOYBU","CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12","C16H21N3O2",NA,NA,"ULSDMUVEXKOYBU-ZDUSSCGKSA-N",NA,NA,NA,"Zolmitriptan%%CCMSLIB00000079083","2","392408",NA,NA,NA,NA,NA,NA,NA,46088,"GNPS","Drug",162,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",287.1633529339
"271.1693","N/A","Positive","[M+H]+","1","DNXHEGUUPJUMQT","CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O","C18H22O2",NA,NA,"DNXHEGUUPJUMQT-UHFFFAOYSA-N",NA,NA,NA,"MLS001331716-01!%%CCMSLIB00000085999","2","184096",NA,NA,NA,NA,NA,NA,NA,46636,"GNPS","Drug",169,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",270.1619559504
"359.3156","N/A","Positive","[M+H]+","1","VBICKXHEKHSIBG","CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO","C21H42O4",NA,NA,"VBICKXHEKHSIBG-UHFFFAOYSA-N",NA,NA,NA,"1-Monostearin","2","560.714284",NA,NA,NA,NA,NA,NA,NA,6145,"MASSBANK_MONA","Drug",10,"consensus","Lipids and lipid-like molecules","Glycerolipids","Monoradylglycerols",358.3082858366
"104.0706","N/A","Positive","[M+H]+","1","QCHPKSFMDHPSNR","CC(CN)C(O)=O","C4H9NO2",NA,NA,"QCHPKSFMDHPSNR-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB03911-2350%%CCMSLIB00000426638","2","261.006",NA,NA,NA,NA,NA,NA,NA,43960,"GNPS","Drug",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",103.0633045383
"403.3571","N/A","Positive","[M+Na]+","1","OYXZMSRRJOYLLO","C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C","C27H46O2",NA,NA,"OYXZMSRRJOYLLO-RVOWOUOISA-N",NA,NA,NA,"7-alpha-hydroxy%%CCMSLIB00005466006","2","370",NA,NA,NA,NA,NA,NA,NA,29059,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Cholestane steroids",402.3497567208
"164.0455","N/A","Positive","[M+H]+","1","PQCAUHUKTBHUSA","[O-][N+](=O)c1cccc2c[nH]nc12","C7H5N3O2",NA,NA,"PQCAUHUKTBHUSA-UHFFFAOYSA-N",NA,NA,NA,"MLS001074098-01!%%CCMSLIB00000085359","2","10404",NA,NA,NA,NA,NA,NA,NA,46443,"GNPS","Drug",37,"consensus","Organoheterocyclic compounds","Benzopyrazoles","Indazoles",163.0381524203
"177.0394","N/A","Positive","[M+H]+","1","CIWBSHSKHKDKBQ","[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO","C6H8O6",NA,NA,"CIWBSHSKHKDKBQ-JLAZNSOCSA-N",NA,NA,NA,"ASCORBATE%%CCMSLIB00005883699","2","77050.910564",NA,NA,NA,NA,NA,NA,NA,44670,"GNPS","Drug",133,"consensus","Organoheterocyclic compounds","Dihydrofurans","Furanones",176.0320639894
"583.2551","N/A","Positive","[M+H]+","1","QBUVFDKTZJNUPP","C=CC/1=C(C)C(=N\C1=C/C2=C(C)C(=C(/C=C3/C(=C(C)C(=N3)/C=C\4/C(=C(C=C)C(=N4)O)C)CCC(=O)O)N2)CCC(=O)O)O","C33H34N4O6",NA,NA,"QBUVFDKTZJNUPP-BBROENKCSA-N",NA,NA,NA,"Biliverdin","2","134.822515",NA,NA,NA,NA,NA,NA,NA,6216,"MASSBANK_MONA","Drug",60,"consensus","Organoheterocyclic compounds","Tetrapyrroles and derivatives","Bilirubins",582.2478108448
"302.3054","N/A","Positive","[M+H]+","1","OTKJDMGTUTTYMP","CCCCCCCCCCCCCCCC(C(CO)N)O","C18H39NO2",NA,NA,"OTKJDMGTUTTYMP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS081906%%CCMSLIB00000217690","2","4947",NA,NA,NA,NA,NA,NA,NA,47744,"GNPS","Drug",23,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",301.2980555013
"62.06","N/A","Positive","[M+H]+","1","HZAXFHJVJLSVMW","NCCO","C2H7NO",NA,NA,"HZAXFHJVJLSVMW-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00149-226%%CCMSLIB00000426507","2","198.798",NA,NA,NA,NA,NA,NA,NA,43897,"GNPS","Impurity",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",61.052739852
"69.0447","N/A","Positive","[M+H]+","1","RAXXELZNTBOGNW","N1C=CN=C1","C3H4N2",NA,NA,"RAXXELZNTBOGNW-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01525-1627%%CCMSLIB00000427140","2","407.968",NA,NA,NA,NA,NA,NA,NA,44179,"GNPS","Impurity",5,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",68.0374241388
"117.0546","N/A","Positive","[M+H]+","1","QHKABHOOEWYVLI","CC(C)C(=O)C(O)=O","C5H8O3",NA,NA,"QHKABHOOEWYVLI-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00019-31%%CCMSLIB00000426590","2","112.972",NA,NA,NA,NA,NA,NA,NA,43939,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Keto acids and derivatives","Short-chain keto acids and derivatives",116.0473201231
"357.2999","N/A","Positive","[M+Na]+","1","RZRNAYUHWVFMIP","CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O","C21H40O4",NA,NA,"RZRNAYUHWVFMIP-UHFFFAOYSA-N",NA,NA,NA,"OLEOYL-GLYCEROL%%CCMSLIB00005463878","2","292066.167235",NA,NA,NA,NA,NA,NA,NA,28568,"GNPS","Drug",34,"consensus","Lipids and lipid-like molecules","Glycerolipids","Monoradylglycerols",356.2926357724
"104.0706","N/A","Positive","[M+H]+","1","FFDGPVCHZBVARC","CN(C)CC(=O)O","C4H9NO2",NA,NA,"FFDGPVCHZBVARC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS095105%%CCMSLIB00000219027","2","1315",NA,NA,NA,NA,NA,NA,NA,47782,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",103.0633045383
"170.0924","N/A","Positive","[M+H]+","1","BRMWTNUJHUMWMS","CN1C=NC(C[C@H](N)C(O)=O)=C1","C7H11N3O2",NA,NA,"BRMWTNUJHUMWMS-LURJTMIESA-N",NA,NA,NA,"1-METHYL-L-HISTIDINE%%CCMSLIB00005883992","2","1031610.134869",NA,NA,NA,NA,NA,NA,NA,44910,"GNPS","Drug",47,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",169.0851026129
"131.143","N/A","Positive","[M+H]+","1","KBPLFHHGFOOTCA","CCCCCCCCO","C8H18O",NA,NA,"KBPLFHHGFOOTCA-UHFFFAOYSA-N",NA,NA,NA,"Octanol","2","167.947599",NA,NA,NA,NA,NA,NA,NA,6483,"MASSBANK_MONA","Drug",8,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty alcohols",130.1357411999
"461.1555","N/A","Positive","[M+H]+","1","IWVCMVBTMGNXQD","C[C@]1(C2=CC=CC(=C2C(=O)C3=C([C@]4([C@H]([C@@H](C(=C(C4=O)C(=N)O)O)N(C)C)[C@H]([C@@H]31)O)O)O)O)O","C22H24N2O9",NA,NA,"IWVCMVBTMGNXQD-PXOLEDIWSA-N",NA,NA,NA,"Oxytetracycline","2","318.465014",NA,NA,NA,NA,NA,NA,NA,6496,"MASSBANK_MONA","Drug",36,"consensus","Phenylpropanoids and polyketides","Tetracyclines","",460.1481563797
"297.1961","N/A","Positive","[M+H]+","1","CPZBLNMUGSZIPR","O=C1N([C@@H]2CN3CCC2CC3)C[C@H]4CCCc5c4c1ccc5","C19H24N2O",NA,NA,"CPZBLNMUGSZIPR-NVXWUHKLSA-N",NA,NA,NA,"Palonosetron_50eV%%CCMSLIB00005723265","2","15408664.284902",NA,NA,NA,NA,NA,NA,NA,47968,"GNPS","Drug",124,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","Isoquinolones and derivatives",296.1888394029
"177.0659","N/A","Positive","[M+H]+","1","NRNCYVBFPDDJNE","NC1=NC(=O)C(O1)c2ccccc2","C9H8N2O2",NA,NA,"NRNCYVBFPDDJNE-UHFFFAOYSA-N",NA,NA,NA,"""2-amino-5-phenyl-1,3-oxazol-4-one""%%CCMSLIB00000078978","2","23096",NA,NA,NA,NA,NA,NA,NA,46019,"GNPS","Drug",33,"consensus","Benzenoids","Benzene and substituted derivatives","",176.0585535114
"286.2165","N/A","Positive","[M+H]+","1","VOKSWYLNZZRQPF","CC(=CCN1CC[C@]2(C)[C@@H](C)[C@H]1CC3=CC=C(C=C32)O)C","C19H27NO",NA,NA,"VOKSWYLNZZRQPF-GDIGMMSISA-N",NA,NA,NA,"Pentazocine","2","1806.497027",NA,NA,NA,NA,NA,NA,NA,6512,"MASSBANK_MONA","Drug",184,"consensus","Alkaloids and derivatives","6,7-benzomorphans","2,6-dimethyl-3-benzazocines",285.209240494
"178.1226","N/A","Positive","[M+H]+","1","OOBHFESNSZDWIU","CC(N2)C(OCC2)c(c1)cccc1","C11H15NO",NA,NA,"OOBHFESNSZDWIU-UHFFFAOYSA-N",NA,NA,NA,"Phenmetrazine","2","476.110711",NA,NA,NA,NA,NA,NA,NA,6519,"MASSBANK_MONA","Drug",72,"consensus","Organoheterocyclic compounds","Oxazinanes","Morpholines",177.1153401088
"180.1019","N/A","Positive","[M+H]+","1","CAMYKONBWHRPDD","C1=CC=C(C=C1)CCCOC(=N)O","C10H13NO2",NA,NA,"CAMYKONBWHRPDD-UHFFFAOYSA-N",NA,NA,NA,"Phenprobamate","2","118.65009",NA,NA,NA,NA,NA,NA,NA,6520,"MASSBANK_MONA","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","",179.0946046667
"222.1601","N/A","Positive","[M+H]+","1","CPTBDICYNRMXFX","CNNCc1ccc(cc1)C(=O)NC(C)C","C12H19N3O",NA,NA,"CPTBDICYNRMXFX-UHFFFAOYSA-N",NA,NA,NA,"366-70-1%%CCMSLIB00000078922","2","33540",NA,NA,NA,NA,NA,NA,NA,45974,"GNPS","Drug",62,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",221.1527882476
"112.0393","N/A","Positive","[M+H]+","1","WRHZVMBBRYBTKZ","OC(=O)C1=CC=CN1","C5H5NO2",NA,NA,"WRHZVMBBRYBTKZ-UHFFFAOYSA-N",NA,NA,NA,"PYRROLE-2-CARBOXYLATE%%CCMSLIB00005884925","2","122609.309619",NA,NA,NA,NA,NA,NA,NA,45495,"GNPS","Drug",153,"consensus","Organoheterocyclic compounds","Pyrroles","Pyrrole carboxylic acids and derivatives",111.0320044099
"315.0686","N/A","Positive","[M+H]+","1","RZJQGNCSTQAWON","CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3","C17H14O4S",NA,NA,"RZJQGNCSTQAWON-UHFFFAOYSA-N",NA,NA,NA,"MLS001165770-01!ROFECOXIB%%CCMSLIB00000085763","2","199948",NA,NA,NA,NA,NA,NA,NA,46567,"GNPS","Drug",185,"consensus","Phenylpropanoids and polyketides","Stilbenes","",314.0612556278
"203.1503","N/A","Positive","[M+H]+","1","HVPFXCBJHIIJGS","CN/C(=N\C)/NCCC[C@@H](C(=O)O)N","C8H18N4O2",NA,NA,"HVPFXCBJHIIJGS-LURJTMIESA-N",NA,NA,NA,"SDMA","2","304.073379",NA,NA,NA,NA,NA,NA,NA,6577,"MASSBANK_MONA","Drug",59,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",202.1429518428
"178.0355","N/A","Positive","[M+H]+","1","SUVMJBTUFCVSAD","CS(=O)CCCCN=C=S","C6H11NOS2",NA,NA,"SUVMJBTUFCVSAD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR303480%%CCMSLIB00005749676","2","2019",NA,NA,NA,NA,NA,NA,NA,36224,"GNPS","Drug",27,"consensus","Organosulfur compounds","Sulfoxides","",177.0281813604
"201.067","N/A","Positive","[M+H]+","1","WFWLQNSHRPWKFK","O=C(N2)C(F)=C([H])N(C(=O)2)C(C1)OCC1","C8H9FN2O3",NA,NA,"WFWLQNSHRPWKFK-UHFFFAOYSA-N",NA,NA,NA,"Tegafur","2","275",NA,NA,NA,NA,NA,NA,NA,6597,"MASSBANK_MONA","Drug",3,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",200.0596963656
"313.2162","N/A","Positive","[M+H]+","1","WZDGZWOAQTVYBX","C[C@@H]1CC2=C(CCC(=O)C2)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13","C21H28O2",NA,NA,"WZDGZWOAQTVYBX-XOINTXKNSA-N",NA,NA,NA,"Tibolone","2","600",NA,NA,NA,NA,NA,NA,NA,6610,"MASSBANK_MONA","Drug",7,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Oxosteroids",312.208906143
"391.1387","N/A","Positive","[M+H]+","1","HSTZMXCBWJGKHG","OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O","C20H22O8",NA,NA,"HSTZMXCBWJGKHG-CUYWLFDKSA-N",NA,NA,NA,"PICEID%%CCMSLIB00000078975","2","27600",NA,NA,NA,NA,NA,NA,NA,46017,"GNPS","Drug",72,"consensus","Phenylpropanoids and polyketides","Stilbenes","Stilbene glycosides",390.131443683
"423.0898","N/A","Positive","[M+H]+","1","LABSPYBHMPDTEL","OCC(O1)C(O)C(O)C(O)C1OC(O2)C(O)C(O)C(O)C(COP(O)(O)=O)2","C12H23O14P",NA,NA,"LABSPYBHMPDTEL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009301%%CCMSLIB00000221394","2","1124.6",NA,NA,NA,NA,NA,NA,NA,32822,"GNPS","Drug",39,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",422.0825179577
"361.1646","N/A","Positive","[M+H]+","1","DFBIRQPKNDILPW","CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5C[C@H]6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O","C20H24O6",NA,NA,"DFBIRQPKNDILPW-CIVMWXNOSA-N",NA,NA,NA,"TRIPTOLIDE%%CCMSLIB00000078954","2","155192",NA,NA,NA,NA,NA,NA,NA,46000,"GNPS","Drug",178,"consensus","Organoheterocyclic compounds","Oxepanes","",360.157264503
"977.386","N/A","Positive","[M+K]+","1","SEBIKDIMAPSUBY","O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C)C)C)C","C44H64O24",NA,NA,"SEBIKDIMAPSUBY-RTJKDTQDSA-N",NA,NA,NA,"Crocin","2","820.285033",NA,NA,NA,NA,NA,NA,NA,6680,"MASSBANK_MONA","Drug",194,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",976.3787289848
"505.1763","N/A","Positive","[M+H]+","1","FYGDTMLNYKFZSV","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O","C18H32O16",NA,NA,"FYGDTMLNYKFZSV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS054807%%CCMSLIB00000216373","2","2236",NA,NA,NA,NA,NA,NA,NA,47526,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",504.1690109808
"331.2268","N/A","Positive","[M+H]+","1","DBPWSSGDRRHUNT","CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C","C21H30O3",NA,NA,"DBPWSSGDRRHUNT-CEGNMAFCSA-N",NA,NA,NA,"MLS001076300-01!17ALPHA-HYDROXYPROGESTERONE%%CCMSLIB00000085500","2","353540",NA,NA,NA,NA,NA,NA,NA,46485,"GNPS","Impurity",176,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",330.2194708293
"347.1489","N/A","Positive","[M+H]+","1","IXORZMNAPKEEDV","CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O","C19H22O6",NA,NA,"IXORZMNAPKEEDV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS064412%%CCMSLIB00000216695","2","1114",NA,NA,NA,NA,NA,NA,NA,47570,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",346.1416144388
"159.0513","N/A","Positive","[M+H]+","1","POJWUDADGALRAB","C1(C(=O)NC(=O)N1)NC(=O)N","C4H6N4O3",NA,NA,"POJWUDADGALRAB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS016902%%CCMSLIB00000213333","2","1688",NA,NA,NA,NA,NA,NA,NA,46926,"GNPS","Drug",10,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",158.0439660797
"213.091","N/A","Positive","[M+H]+","1","ISAOCJYIOMOJEB","c(c2)ccc(c2)C(O)C(=O)c(c1)cccc1","C14H12O2",NA,NA,"ISAOCJYIOMOJEB-UHFFFAOYSA-N",NA,NA,NA,"benzoin","2","913.848014",NA,NA,NA,NA,NA,NA,NA,6772,"MASSBANK_MONA","Drug",193,"consensus","Phenylpropanoids and polyketides","Stilbenes","Benzoins",212.0837056294
"257.2475","N/A","Positive","[M+NH4]+","1","IPCSVZSSVZVIGE","CCCCCCCCCCCCCCCC(O)=O","C16H32O2",NA,NA,"IPCSVZSSVZVIGE-UHFFFAOYSA-N",NA,NA,NA,"Palmitic Acid","2","690.855054",NA,NA,NA,NA,NA,NA,NA,6778,"MASSBANK_MONA","Drug",142,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",256.2402062714
"193.0343","N/A","Positive","[M+H]+","1","KRKNYBCHXYNGOX","C(C(=O)O)C(CC(=O)O)(C(=O)O)O","C6H8O7",NA,NA,"KRKNYBCHXYNGOX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT200100%%CCMSLIB00000221733","2","3714",NA,NA,NA,NA,NA,NA,NA,43143,"GNPS","Drug",12,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Tricarboxylic acids and derivatives",192.0269786115
"409.2949","N/A","Positive","[M+H]+","1","BHQCQFFYRZLCQQ","CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C","C24H40O5",NA,NA,"BHQCQFFYRZLCQQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS066811%%CCMSLIB00000216864","2","1844",NA,NA,NA,NA,NA,NA,NA,47594,"GNPS","Impurity",5,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",408.2875503945
"243.0877","N/A","Positive","[M+H]+","1","ZJTJUVIJVLLGSP","CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3","C12H10N4O2",NA,NA,"ZJTJUVIJVLLGSP-UHFFFAOYSA-N",NA,NA,NA,"LUMICHROME%%CCMSLIB00005883221","2","279082.719119",NA,NA,NA,NA,NA,NA,NA,44388,"GNPS","Impurity",156,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Alloxazines and isoalloxazines",242.080351586
"1131.5582","N/A","Positive","[M+Na]+","1","AXNVHPCVMSNXNP","O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C6(CO)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O","C55H86O24",NA,NA,"AXNVHPCVMSNXNP-IVKVKCDBSA-N",NA,NA,NA,"Escin","2","1461.569276",NA,NA,NA,NA,NA,NA,NA,6823,"MASSBANK_MONA","Drug",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",1130.550879691
"189.1121","N/A","Positive","[M+H]+","1","BDJRBEYXGGNYIS","OC(=O)CCCCCCCC(O)=O","C9H16O4",NA,NA,"BDJRBEYXGGNYIS-UHFFFAOYSA-N",NA,NA,NA,"AZELAIC%%CCMSLIB00005884842","2","30499.749929",NA,NA,NA,NA,NA,NA,NA,45448,"GNPS","Drug",179,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",188.104835002
"111.0441","N/A","Positive","[M+H]+","1","QIGBRXMKCJKVMJ","OC1=CC=C(O)C=C1","C6H6O2",NA,NA,"QIGBRXMKCJKVMJ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02434-2107%%CCMSLIB00000427144","2","318.695",NA,NA,NA,NA,NA,NA,NA,44182,"GNPS","Drug",11,"consensus","Benzenoids","Phenols","Benzenediols",110.0367554368
"303.0499","N/A","Positive","[M+H]+","1","ARSRJFRKVXALTF","c1c(cc(c(c1O)O)O)c2cc(=O)c3c(cc(cc3o2)O)O","C15H10O7",NA,NA,"ARSRJFRKVXALTF-UHFFFAOYSA-N",NA,NA,NA,"tricetin","2","534.519514",NA,NA,NA,NA,NA,NA,NA,13325,"MASSBANK_MONA","Impurity",71,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",302.0426286757
"295.1805","N/A","Positive","[M+H]+","1","WYJAPUKIYAZSEM","CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35","C19H22N2O",NA,NA,"WYJAPUKIYAZSEM-MOPGFXCFSA-N",NA,NA,NA,"MLS002153906-01!Eburnamonine%%CCMSLIB00000084760","2","1064312",NA,NA,NA,NA,NA,NA,NA,46252,"GNPS","Drug",192,"consensus","Alkaloids and derivatives","Eburnan-type alkaloids","",294.1731893387
"359.1489","N/A","Positive","[M+H]+","1","MATGKVZWFZHCLI","COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O","C20H22O6",NA,NA,"MATGKVZWFZHCLI-LSDHHAIUSA-N",NA,NA,NA,"Massbank:NA002094%%CCMSLIB00005770980","2","408165.395508",NA,NA,NA,NA,NA,NA,NA,40648,"GNPS","Drug",18,"consensus","Lignans, neolignans and related compounds","Furanoid lignans","Tetrahydrofuran lignans",358.1416144388
"213.091","N/A","Positive","[M+H]+","1","SESFRYSPDFLNCH","O=C(OCc(c2)cccc2)c(c1)cccc1","C14H12O2",NA,NA,"SESFRYSPDFLNCH-UHFFFAOYSA-N",NA,NA,NA,"benzyl benzoate","2","2068.828577",NA,NA,NA,NA,NA,NA,NA,6916,"MASSBANK_MONA","Drug",198,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",212.0837056294
"297.2424","N/A","Positive","[M+K]+","1","NPDSHTNEKLQQIJ","CCCCC\C=C\C=C\C(O)CCCCCCCC(O)=O","C18H32O3",NA,NA,"NPDSHTNEKLQQIJ-SIGMCMEVSA-N",NA,NA,NA,"9-hydroxy-10,12-octadecadienoic acid","2","1235.691189",NA,NA,NA,NA,NA,NA,NA,6937,"MASSBANK_MONA","Drug",195,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",296.2351208935
"143.0339","N/A","Positive","[M+H]+","1","BEJNERDRQOWKJM","C1=C(OC=C(C1=O)O)CO","C6H6O4",NA,NA,"BEJNERDRQOWKJM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AC000694%%CCMSLIB00005727654","2","178714490.5",NA,NA,NA,NA,NA,NA,NA,33601,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Pyrans","Pyranones and derivatives",142.026584681
"249.1485","N/A","Positive","[M+H]+","1","KTEXNACQROZXEV","C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C","C15H20O3",NA,NA,"KTEXNACQROZXEV-SLXBATTESA-N",NA,NA,NA,"parthenolide","2","585.895895",NA,NA,NA,NA,NA,NA,NA,13236,"MASSBANK_MONA","Drug",46,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",248.1412205083
"356.1856","N/A","Positive","[M+H]+","1","AEQDJSLRWYMAQI","COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC","C21H25NO4",NA,NA,"AEQDJSLRWYMAQI-QGZVFWFLSA-N",NA,NA,NA,"Massbank:NA003601%%CCMSLIB00005770864","2","2326938.421386",NA,NA,NA,NA,NA,NA,NA,40624,"GNPS","Drug",92,"consensus","Alkaloids and derivatives","Protoberberine alkaloids and derivatives","",355.1783342961
"365.1132","N/A","Positive","[M+H]+","1","HAWSQZCWOQZXHI","CC[C@@]1(O)C(=O)OCC/2=C1/C=C3\N(CC4=CC5=CC(=CC=C5N=C34)O)C2=O","C20H16N2O5",NA,NA,"HAWSQZCWOQZXHI-FQEVSTJZSA-N",NA,NA,NA,"NCGC00095986-02!10-HYDROXY-CAMPTOTHECIN%%CCMSLIB00000078822","2","326864",NA,NA,NA,NA,NA,NA,NA,45957,"GNPS","Drug",189,"consensus","Alkaloids and derivatives","Camptothecins","",364.1058976345
"473.3989","N/A","Positive","[M+H]+","1","ZAKOWWREFLAJOT","CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C","C31H52O3",NA,NA,"ZAKOWWREFLAJOT-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS076806%%CCMSLIB00000217404","2","3794",NA,NA,NA,NA,NA,NA,NA,47707,"GNPS","Drug",22,"consensus","Lipids and lipid-like molecules","Prenol lipids","Quinone and hydroquinone lipids",472.3916215355
"489.3575","N/A","Positive","[M+H]+","1","JXSVIVRDWWRQRT","C[C@@H]1CC[C@@]2(CC[C@]3(C)\C(=C/CC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@@]34C)C2[C@H]1C)C(O)=O","C30H48O5",NA,NA,"JXSVIVRDWWRQRT-BEELBYNOSA-N",NA,NA,NA,"(1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid","2","1680.174715",NA,NA,NA,NA,NA,NA,NA,7873,"MASSBANK_MONA","Drug",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",488.3501506513
"155.0339","N/A","Positive","[M+H]+","1","GLDQAMYCGOIJDV","C1=CC(=C(C(=C1)O)O)C(=O)O","C7H6O4",NA,NA,"GLDQAMYCGOIJDV-UHFFFAOYSA-N",NA,NA,NA,"""2,3-DIHYDROXYBENZOATE""%%CCMSLIB00005720512","2","1040",NA,NA,NA,NA,NA,NA,NA,28961,"GNPS","Drug",24,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",154.026584681
"517.3524","N/A","Positive","[M+K]+","1","IECPWNUMDGFDKC","O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C","C31H48O6",NA,NA,"IECPWNUMDGFDKC-MZJAQBGESA-N",NA,NA,NA,"FUSIDIC ACID","2","1015.282411",NA,NA,NA,NA,NA,NA,NA,7071,"MASSBANK_MONA","Drug",196,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",516.3450652734
"303.0135","N/A","Positive","[M+H]+","1","AFSDNFLWKVMVRB","C12OC(C3C4C1=C(C(OC(C(=C(C=3)O)O)=4)=O)C=C(C=2O)O)=O","C14H6O8",NA,NA,"AFSDNFLWKVMVRB-UHFFFAOYSA-N",NA,NA,NA,"Ellagic%%CCMSLIB00000078098","2","23576",NA,NA,NA,NA,NA,NA,NA,45697,"GNPS","Drug",75,"consensus","Phenylpropanoids and polyketides","Tannins","Hydrolyzable tannins",302.0062431694
"688.4267","N/A","Positive","[M+H]+","1","RZPAKFUAFGMUPI","[C@H](C4)(N(C)C)[C@@H](C(O[C@H]4C)O[C@H]([C@@H](C)2)[C@H](C[C@](C(=O)[C@H](C)[C@@H](O)[C@H]([C@H](OC([C@H](C)[C@H]2O[C@H](O3)C[C@H](OC)[C@@H]([C@@H]3C)O)=O)C)C)(C1)O1)C)O","C35H61NO12",NA,NA,"RZPAKFUAFGMUPI-OADDNFNPSA-N",NA,NA,NA,"Massbank:KO009136%%CCMSLIB00000221305","2","7051.3",NA,NA,NA,NA,NA,NA,NA,32791,"GNPS","Drug",49,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",687.4193524285
"597.3938","N/A","Positive","[M+H]+","1","MQZIGYBFDRPAKN","CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C","C40H52O4",NA,NA,"MQZIGYBFDRPAKN-UWFIBFSHSA-N",NA,NA,NA,"Massbank:MSJ00123%%CCMSLIB00005777333","2","439199",NA,NA,NA,NA,NA,NA,NA,42687,"GNPS","Drug",81,"consensus","Lipids and lipid-like molecules","Prenol lipids","Tetraterpenoids",596.3865361576
"985.5003","N/A","Positive","[M+NH4]+","1","JAYAGJDXJIDEKI","CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O","C49H76O20",NA,NA,"JAYAGJDXJIDEKI-UHFFFAOYSA-N",NA,NA,NA,"Lanatoside C","2","423.888766",NA,NA,NA,NA,NA,NA,NA,7122,"MASSBANK_MONA","Impurity",63,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",984.4929708816
"355.2016","N/A","Positive","[M+H]+","1","RXPRRQLKFXBCSJ","CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35","C21H26N2O3",NA,NA,"RXPRRQLKFXBCSJ-HLAWJBBLSA-N",NA,NA,NA,"MLS002153925-01!Epivincamine6835-99-0%%CCMSLIB00000085150","2","1589372",NA,NA,NA,NA,NA,NA,NA,46371,"GNPS","Drug",197,"consensus","Alkaloids and derivatives","Eburnan-type alkaloids","",354.1943187113
"241.0495","N/A","Positive","[M+H]+","1","QBPFLULOKWLNNW","Oc(c3)c(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1","C14H8O4",NA,NA,"QBPFLULOKWLNNW-UHFFFAOYSA-N",NA,NA,NA,"DANTHRON","2","115.942942",NA,NA,NA,NA,NA,NA,NA,13041,"MASSBANK_MONA","Drug",4,"consensus","Benzenoids","Anthracenes","Anthraquinones",240.0422347452
"443.0973","N/A","Positive","[M+H]+","1","LSHVYAFMTMFKBA","OC1=C(CC(C(C2=CC(O)=C(O)C=C2)O3)OC(C4=CC(O)=C(O)C(O)=C4)=O)C3=CC(O)=C1","C22H18O10",NA,NA,"LSHVYAFMTMFKBA-UHFFFAOYSA-N",NA,NA,NA,"ECG%%CCMSLIB00000578444","2","93956",NA,NA,NA,NA,NA,NA,NA,44276,"GNPS","Drug",29,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",442.0899727988
"195.0652","N/A","Positive","[M+H]+","1","QURCVMIEKCOAJU","COC1=C(C=C(C=C1)C=CC(=O)O)O","C10H10O4",NA,NA,"QURCVMIEKCOAJU-UHFFFAOYSA-N",NA,NA,NA,"Spectral%%CCMSLIB00003134846","2","13144",NA,NA,NA,NA,NA,NA,NA,46700,"GNPS","Drug",20,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",194.0578848094
"415.3934","N/A","Positive","[M+H]+","1","KZJWDPNRJALLNS","[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C","C29H50O",NA,NA,"KZJWDPNRJALLNS-VJSFXXLFSA-N",NA,NA,NA,"HMDB:HMDB00852-1202%%CCMSLIB00000425838","2","200.171",NA,NA,NA,NA,NA,NA,NA,43621,"GNPS","Drug",14,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Stigmastanes and derivatives",414.3861422271
"273.0969","N/A","Positive","[M+H]+","1","BJRNKVDFDLYUGJ","OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O","C12H16O7",NA,NA,"BJRNKVDFDLYUGJ-RMPHRYRLSA-N",NA,NA,NA,"Massbank:LU133506%%CCMSLIB00005760600","2","125694.499512",NA,NA,NA,NA,NA,NA,NA,38905,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",272.0895788683
"635.2963","N/A","Positive","[M+H]+","1","SZLZWPPUNLXJEA","CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([NH]C5=C4C=CC(=C5)OC)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\C6=CC(=C(OC)C(=C6)OC)OC","C35H42N2O9",NA,NA,"SZLZWPPUNLXJEA-QEGASFHISA-N",NA,NA,NA,"rescinnamine","2","1181.661759",NA,NA,NA,NA,NA,NA,NA,7376,"MASSBANK_MONA","Drug",199,"consensus","Alkaloids and derivatives","Yohimbine alkaloids","",634.2890069575
"315.1591","N/A","Positive","[M+Na]+","1","JCDLLLXYAICSQV","CC(C)(O)[C@@H]1CC2=C(O1)C=C3OC(=O)C(=CC3=C2)C(C)(C)C=C","C19H22O4",NA,NA,"JCDLLLXYAICSQV-INIZCTEOSA-N",NA,NA,NA,"6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE","2","1087.553554",NA,NA,NA,NA,NA,NA,NA,12581,"MASSBANK_MONA","Drug",60,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Furanocoumarins",314.1517851946
"427.3934","N/A","Positive","[M+H]+","1","MQYXUWHLBZFQQO","OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C","C30H50O",NA,NA,"MQYXUWHLBZFQQO-KIIHVYTKSA-N",NA,NA,NA,"(1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol","2","1649.27329",NA,NA,NA,NA,NA,NA,NA,7556,"MASSBANK_MONA","Drug",198,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",426.3861422271
"425.1442","N/A","Positive","[M+H]+","1","SQOJOAFXDQDRGF","C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O","C20H24O10",NA,NA,"SQOJOAFXDQDRGF-MMQTXUMRSA-N",NA,NA,NA,"Massbank:PR303815%%CCMSLIB00005749663","2","2956",NA,NA,NA,NA,NA,NA,NA,36223,"GNPS","Drug",140,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",424.1369229914
"285.0394","N/A","Positive","[M+H]+","1","FCDLCPWAQCPTKC","OC(=O)c(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(ccc2)1","C15H8O6",NA,NA,"FCDLCPWAQCPTKC-UHFFFAOYSA-N",NA,NA,NA,"rhein","2","649.671669",NA,NA,NA,NA,NA,NA,NA,13277,"MASSBANK_MONA","Drug",90,"consensus","Benzenoids","Anthracenes","Anthracenecarboxylic acids and derivatives",284.0320639894
"389.1595","N/A","Positive","[M+NH4]+","1","GVBNSPFBYXGREE","CCC(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=C3OC(=O)C=CC3=CC=C2OC1(C)C","C21H24O7",NA,NA,"GVBNSPFBYXGREE-CDDDFZJFSA-N",NA,NA,NA,"NCGC00169118-03![(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl]%%CCMSLIB00005722611","2","37800",NA,NA,NA,NA,NA,NA,NA,28444,"GNPS","Drug",3,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Pyranocoumarins",388.1521791251
"441.1391","N/A","Positive","[M+H]+","1","AMOGMTLMADGEOQ","C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(OC6OC(=O)[C@H](O)C46[C@@H]([C@@H]5O)C(C)(C)C)[C@@]12O","C20H24O11",NA,NA,"AMOGMTLMADGEOQ-CFTQXCTRSA-N",NA,NA,NA,"MLS002695932-01!%%CCMSLIB00000085528","2","85120",NA,NA,NA,NA,NA,NA,NA,46496,"GNPS","Drug",190,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",440.1318376135
"531.2952","N/A","Positive","[M+H]+","1","MYEJFUXQJGHEQK","C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O","C30H42O8",NA,NA,"MYEJFUXQJGHEQK-BVLCKXLMSA-N",NA,NA,NA,"MLS002154084-01!Proscillaridin%%CCMSLIB00000085163","2","359092",NA,NA,NA,NA,NA,NA,NA,46376,"GNPS","Drug",194,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",530.287944325
"801.4995","N/A","Positive","[M+Na]+","1","YURJSTAIMNSZAE","CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)CC4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](C[C@@]34C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O","C42H72O14",NA,NA,"YURJSTAIMNSZAE-ILDRPQKSSA-N",NA,NA,NA,"(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol","2","214.720718",NA,NA,NA,NA,NA,NA,NA,9093,"MASSBANK_MONA","Drug",19,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",800.4921830206
"257.0808","N/A","Positive","[M+H]+","1","DXDRHHKMWQZJHT","OC1=CC=C(C=C1)/C=C/C(=O)C2=C(O)C=C(O)C=C2","C15H12O4",NA,NA,"DXDRHHKMWQZJHT-FPYGCLRLSA-N",NA,NA,NA,"""NCGC00090504-04!2',4,4'-Trihydroxychalcone""%%CCMSLIB00000078807","2","43152",NA,NA,NA,NA,NA,NA,NA,45955,"GNPS","Drug",138,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","Chalcones and dihydrochalcones",256.0735348736
"483.1286","N/A","Positive","[M+H]+","1","SEBFKMXJBCUCAI","COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O","C25H22O10",NA,NA,"SEBFKMXJBCUCAI-HKTJVKLFSA-N",NA,NA,NA,"MLS001304057-01!Silymarin22888-70-6%%CCMSLIB00000085107","2","129052",NA,NA,NA,NA,NA,NA,NA,46356,"GNPS","Drug",176,"consensus","Lignans, neolignans and related compounds","Flavonolignans","",482.1212729272
"459.0922","N/A","Positive","[M+H]+","1","WMBWREPUVVBILR","Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4","C22H18O11",NA,NA,"WMBWREPUVVBILR-WIYYLYMNSA-N",NA,NA,NA,"Epigallocatechin%%CCMSLIB00000079199","2","71324",NA,NA,NA,NA,NA,NA,NA,46157,"GNPS","Drug",101,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",458.0848874209
"941.1255","N/A","Positive","[M+Na]+","1","QJYNZEYHSMRWBK","O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6","C41H32O26",NA,NA,"QJYNZEYHSMRWBK-NIKIMHBISA-N",NA,NA,NA,"beta-penta-O-galloyl-glucose","2","446.868872",NA,NA,NA,NA,NA,NA,NA,12949,"MASSBANK_MONA","Drug",74,"consensus","Phenylpropanoids and polyketides","Tannins","",940.1181572018
"149.0961","N/A","Positive","[M+H]+","1","RUVINXPYWBROJD","O(C1=CC=C(C=C1)C=CC)C","C10H12O",NA,NA,"RUVINXPYWBROJD-ARJAWSKDSA-N",NA,NA,NA,"ANETHOLE","2","594.49291",NA,NA,NA,NA,NA,NA,NA,7726,"MASSBANK_MONA","Drug",78,"consensus","Benzenoids","Phenol ethers","Anisoles",148.0887910073
"211.0448","N/A","Positive","[M+H]+","1","DSLZVSRJTYRBFB","C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O","C6H10O8",NA,NA,"DSLZVSRJTYRBFB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT210440%%CCMSLIB00000222585","2","2393",NA,NA,NA,NA,NA,NA,NA,43276,"GNPS","Drug",6,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",210.0375432978
"609.1814","N/A","Positive","[M+H]+","1","GZSOSUNBTXMUFQ","CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O","C28H32O15",NA,NA,"GZSOSUNBTXMUFQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS084506%%CCMSLIB00000217885","2","1473",NA,NA,NA,NA,NA,NA,NA,47749,"GNPS","Drug",3,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavonoid glycosides",608.1740963587
"327.3621","N/A","Positive","[M+H]+","1","NOPFSRXAKWQILS","CCCCCCCCCCCCCCCCCCCCCCO","C22H46O",NA,NA,"NOPFSRXAKWQILS-UHFFFAOYSA-N",NA,NA,NA,"DOCOSANOL","2","526.597804",NA,NA,NA,NA,NA,NA,NA,7789,"MASSBANK_MONA","Drug",198,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty alcohols",326.3548420987
"157.1587","N/A","Positive","[M+H]+","1","NOOLISFMXDJSKH","CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O","C10H20O",NA,NA,"NOOLISFMXDJSKH-KXUCPTDWSA-N",NA,NA,NA,"HMDB:HMDB03352-2260%%CCMSLIB00000427014","2","794.124",NA,NA,NA,NA,NA,NA,NA,44130,"GNPS","Drug",18,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",156.1513912641
"411.2377","N/A","Positive","[M+H]+","1","OHCQJHSOBUTRHG","CC(=O)O[C@@H]([C@@H](O)1)[C@@](C)(O3)[C@](O)(C(=O)C[C@](C)(C=C)3)[C@@](C)([C@@H](O)2)[C@]([H])(C(C)(C)CC2)1","C22H34O7",NA,NA,"OHCQJHSOBUTRHG-KGGHGJDLSA-N",NA,NA,NA,"COLFORSIN","2","1013.592511",NA,NA,NA,NA,NA,NA,NA,7813,"MASSBANK_MONA","Drug",198,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",410.2304294461
"609.2959","N/A","Positive","[M+H]+","1","JFJZZMVDLULRGK","COC1=C([O-])C2=C3[C@@H](CC4=CC(OC5=C(OC)C=C6CCN(C)[C@@H](CC7=CC=C(O2)C=C7)C6=C5)=C(O)C=C4)[N+](C)(C)CCC3=C1","C37H40N2O6",NA,NA,"JFJZZMVDLULRGK-URLMMPGGSA-N",NA,NA,NA,"Massbank:PR301812%%CCMSLIB00005747680","2","1602",NA,NA,NA,NA,NA,NA,NA,36065,"GNPS","Drug",47,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",608.288613027
"151.0601","N/A","Positive","[M+Na]+","1","PYMYPHUHKUWMLA","C(C(C(C(C=O)O)O)O)O","C5H10O5",NA,NA,"PYMYPHUHKUWMLA-UHFFFAOYSA-N",NA,NA,NA,"ARABINOSE%%CCMSLIB00005463627","2","978628.000608",NA,NA,NA,NA,NA,NA,NA,28561,"GNPS","Drug",34,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",150.0527994315
"468.2664","N/A","Positive","[M+H]+","1","NLVFBUXFDBBNBW","C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N","C18H37N5O9",NA,NA,"NLVFBUXFDBBNBW-PBSUHMDJSA-N",NA,NA,NA,"TOBRAMYCIN","2","1852.588805",NA,NA,NA,NA,NA,NA,NA,7867,"MASSBANK_MONA","Drug",199,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",467.2591038126
"287.0914","N/A","Positive","[M+H]+","1","DJOJDHGQRNZXQQ","COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O","C16H14O5",NA,NA,"DJOJDHGQRNZXQQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS086605%%CCMSLIB00000218299","2","3973",NA,NA,NA,NA,NA,NA,NA,47763,"GNPS","Drug",17,"consensus","Phenylpropanoids and polyketides","Flavonoids","O-methylated flavonoids",286.0840995599
"457.3676","N/A","Positive","[M+H]+","1","WCGUUGGRBIKTOS","O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1","C30H48O3",NA,NA,"WCGUUGGRBIKTOS-POPPTPIPSA-N",NA,NA,NA,"(1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid","2","3056.063915",NA,NA,NA,NA,NA,NA,NA,9081,"MASSBANK_MONA","Drug",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",456.3603214071
"787.2655","N/A","Positive","[M+H]+","1","FSBUXLDOLNLABB","C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@H](O)[C@H](O)[C@H]1O","C35H46O20",NA,NA,"FSBUXLDOLNLABB-ISAKITKMSA-N",NA,NA,NA,"echinacoside","2","21239.275507",NA,NA,NA,NA,NA,NA,NA,13069,"MASSBANK_MONA","Drug",199,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",786.2582199186
"393.2999","N/A","Positive","[M+H]+","1","RUDATBOHQWOJDD","C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","C24H40O4",NA,NA,"RUDATBOHQWOJDD-UZVSRGJWSA-N",NA,NA,NA,"MLS000028461-01!URSODEOXYCHOLIC%%CCMSLIB00000084832","2","43820",NA,NA,NA,NA,NA,NA,NA,46277,"GNPS","Impurity",142,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",392.2926357724
"393.2999","N/A","Positive","[M+Na]+","1","DGABKXLVXPYZII","C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])C[C@@H](O)[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O","C24H40O4",NA,NA,"DGABKXLVXPYZII-PLYQRAMGSA-N",NA,NA,NA,"""(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic%%CCMSLIB00005464797","2","39686",NA,NA,NA,NA,NA,NA,NA,29032,"GNPS","Drug",119,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",392.2926357724
"319.2632","N/A","Positive","[M+H]+","1","AURFZBICLPNKBZ","CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C","C21H34O2",NA,NA,"AURFZBICLPNKBZ-UHFFFAOYSA-N",NA,NA,NA,"MLS001335972-01!5beta-Pregnan-3alpha-ol-20-one128-20-1%%CCMSLIB00000086178","2","56492",NA,NA,NA,NA,NA,NA,NA,46673,"GNPS","Drug",156,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",318.2558563356
"433.1857","N/A","Positive","[M+NH4]+","1","OBSYBRPAKCASQB","O=C(OC1C(=O)C2C(C)(CCC3C(=O)OC(C4=COC=C4)CC32C)C(C(=O)OC)C1)C","C23H28O8",NA,NA,"OBSYBRPAKCASQB-AGQYDFLVSA-N",NA,NA,NA,"Salvinorin A","2","1369.404307",NA,NA,NA,NA,NA,NA,NA,7969,"MASSBANK_MONA","Drug",198,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",432.1783938756
"505.3524","N/A","Positive","[M+Na]+","1","PRAUVHZJPXOEIF","C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O","C30H48O6",NA,NA,"PRAUVHZJPXOEIF-AOLYGAPISA-N",NA,NA,NA,"MADECASSIC ACID","2","847.173809",NA,NA,NA,NA,NA,NA,NA,7993,"MASSBANK_MONA","Drug",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",504.3450652734
"393.2999","N/A","Positive","[M+H]+","1","KXGVEGMKQFWNSR","CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C","C24H40O4",NA,NA,"KXGVEGMKQFWNSR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS124011%%CCMSLIB00000220551","2","2084",NA,NA,NA,NA,NA,NA,NA,47914,"GNPS","Drug",7,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",392.2926357724
"289.2162","N/A","Positive","[M+H]+","1","RAJWOBJTTGJROA","[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","C19H28O2",NA,NA,"RAJWOBJTTGJROA-WZNAKSSCSA-N",NA,NA,NA,"HMDB:HMDB00899-1276%%CCMSLIB00000426094","2","1154.618",NA,NA,NA,NA,NA,NA,NA,43720,"GNPS","Drug",32,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",288.208906143
"271.0601","N/A","Positive","[M+H]+","1","FXNFHKRTJBSTCS","Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3","C15H10O5",NA,NA,"FXNFHKRTJBSTCS-UHFFFAOYSA-N",NA,NA,NA,"MLS002473007-01!%%CCMSLIB00000080559","2","83848",NA,NA,NA,NA,NA,NA,NA,46243,"GNPS","Drug",159,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",270.0527994315
"301.0707","N/A","Positive","[M+H]+","1","MBNGWHIJMBWFHU","COc(c3)c(O)cc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1","C16H12O6",NA,NA,"MBNGWHIJMBWFHU-UHFFFAOYSA-N",NA,NA,NA,"Diosmetin","2","217.705705",NA,NA,NA,NA,NA,NA,NA,13059,"MASSBANK_MONA","Drug",22,"consensus","Phenylpropanoids and polyketides","Flavonoids","O-methylated flavonoids",300.0633641178
"765.442","N/A","Positive","[M+K]+","1","WDJUZGPOPHTGOT","O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C","C41H64O13",NA,NA,"WDJUZGPOPHTGOT-DOMBIWABSA-N",NA,NA,NA,"DIGITOXIN","2","1064.565236",NA,NA,NA,NA,NA,NA,NA,8122,"MASSBANK_MONA","Drug",196,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",764.4346681417
"781.4369","N/A","Positive","[M+K]+","1","LTMHDMANZUZIPE","O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C","C41H64O14",NA,NA,"LTMHDMANZUZIPE-QRZBQPCOSA-N",NA,NA,NA,"DIGOXIN","2","420.629871",NA,NA,NA,NA,NA,NA,NA,8131,"MASSBANK_MONA","Impurity",195,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",780.4295827638
"959.521","N/A","Positive","[M+H]+","1","WYQVAPGDARQUBT","CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O","C48H78O19",NA,NA,"WYQVAPGDARQUBT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR310405%%CCMSLIB00005749656","2","8292",NA,NA,NA,NA,NA,NA,NA,36222,"GNPS","Drug",119,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",958.5137063237
"315.2319","N/A","Positive","[M+H]+","1","QHMBSVQNZZTUGM","CCCCCC1=CC(O)=C([C@H]2C=C(C)CC[C@@H]2C(C)=C)C(O)=C1","C21H30O2",NA,NA,"QHMBSVQNZZTUGM-MSOLQXFVSA-N",NA,NA,NA,"(+)-Cannabidiol","2","1315.937227",NA,NA,NA,NA,NA,NA,NA,8212,"MASSBANK_MONA","Drug",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",314.2245562072
"351.2166","N/A","Positive","[M+Na]+","1","BOJKULTULYSRAS","C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C\C=C\3[C@@H](O)COC3=O)C(=C)CC[C@H]12","C20H30O5",NA,NA,"BOJKULTULYSRAS-NPWGMBKGSA-N",NA,NA,NA,"(3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one","2","1502.797795",NA,NA,NA,NA,NA,NA,NA,9112,"MASSBANK_MONA","Drug",31,"consensus","Organoheterocyclic compounds","Lactones","Gamma butyrolactones",350.2093000735
"363.1802","N/A","Positive","[M+H]+","1","PUETUDUXMCLALY","COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O","C20H26O6",NA,NA,"PUETUDUXMCLALY-HOTGVXAUSA-N",NA,NA,NA,"SECOISOLARICIRESINOL%%CCMSLIB00000079066","2","22956",NA,NA,NA,NA,NA,NA,NA,46076,"GNPS","Drug",70,"consensus","Lignans, neolignans and related compounds","Dibenzylbutane lignans","Dibenzylbutanediol lignans",362.1729145672
"167.0703","N/A","Positive","[M+H]+","1","VOXXWSYKYCBWHO","C1=CC=C(C=C1)CC(C(=O)O)O","C9H10O3",NA,NA,"VOXXWSYKYCBWHO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS098708%%CCMSLIB00000219185","2","2388",NA,NA,NA,NA,NA,NA,NA,47797,"GNPS","Drug",6,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",166.0629701873
"261.1234","N/A","Positive","[M+H]+","1","LSGOTAXPWMCUCK","OC1=CC=C(CC2NC(=O)C3CCCN3C2=O)C=C1","C14H16N2O3",NA,NA,"LSGOTAXPWMCUCK-UHFFFAOYSA-N",NA,NA,NA,"cyclo(tyrosyl-prolyl)","2","1194.098673",NA,NA,NA,NA,NA,NA,NA,8260,"MASSBANK_MONA","Drug",198,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",260.1160683903
"257.19","N/A","Positive","[M+H]+","1","LFYJSSARVMHQJB","OC1=CC=C(C=C1)C=CC(C=C)(C)CCC=C(C)C","C18H24O",NA,NA,"LFYJSSARVMHQJB-QIXNEVBVSA-N",NA,NA,NA,"bakuchiol","2","259.617644",NA,NA,NA,NA,NA,NA,NA,8284,"MASSBANK_MONA","Drug",36,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",256.1826913925
"423.2741","N/A","Positive","[M+Na]+","1","QLJODMDSTUBWDW","CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C","C24H38O6",NA,NA,"QLJODMDSTUBWDW-UHFFFAOYSA-N",NA,NA,NA,"Lovastatin%%CCMSLIB00005435744","2","1224197.071777",NA,NA,NA,NA,NA,NA,NA,27837,"GNPS","Drug",28,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Medium-chain hydroxy acids and derivatives",422.2668149524
"551.166","N/A","Positive","[M+Na]+","1","XYUFCXJZFZPEJD","OC(=O)C1=CC=CC(O)=C1C(=O)C2=C(O)C=C(C=C2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)C4=CC=C(O)C=C4","C28H26N2O10",NA,NA,"XYUFCXJZFZPEJD-XMSQKQJNSA-N",NA,NA,NA,"ophiocordin","2","667.065067",NA,NA,NA,NA,NA,NA,NA,13227,"MASSBANK_MONA","Drug",48,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",550.158721066
"466.3163","N/A","Positive","[M+H]+","1","RFDAIACWWDREDC","C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","C26H43NO6",NA,NA,"RFDAIACWWDREDC-RGWSMLPJSA-N",NA,NA,NA,"MLS001332546-01!Glycocholic%%CCMSLIB00000084787","2","480140",NA,NA,NA,NA,NA,NA,NA,46260,"GNPS","Drug",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",465.3090141181
"555.2517","N/A","Positive","[M+H]+","1","DJWYOLJPSHDSAL","OC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)CCN=C(O)C(O)C(C)(C)CO","C22H42N4O8S2",NA,NA,"DJWYOLJPSHDSAL-UHFFFAOYSA-N",NA,NA,NA,"Pantethine","2","303.747747",NA,NA,NA,NA,NA,NA,NA,13230,"MASSBANK_MONA","Drug",38,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",554.2443817258
"297.1485","N/A","Positive","[M+Na]+","1","GVKKJJOMQCNPGB","O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C13)CCCC4(C)C","C19H20O3",NA,NA,"GVKKJJOMQCNPGB-JTQLQIEISA-N",NA,NA,NA,"Cryptotanshinone","2","389.448451",NA,NA,NA,NA,NA,NA,NA,13017,"MASSBANK_MONA","Drug",24,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",296.1412205083
"307.1765","N/A","Positive","[M+H]+","1","RBQOQRRFDPXAGN","CCCN1C=NC2=C1C(N(CCCCC(C)=O)C(N2C)=O)=O","C15H22N4O3",NA,NA,"RBQOQRRFDPXAGN-UHFFFAOYSA-N",NA,NA,NA,"Propentofylline%%CCMSLIB00000081603","2","15112",NA,NA,NA,NA,NA,NA,NA,27749,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",306.1691665933
"519.2013","N/A","Positive","[M+NH4]+","1","QBKSWRVVCFFDOT","O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C","C30H30O8",NA,NA,"QBKSWRVVCFFDOT-UHFFFAOYSA-N",NA,NA,NA,"Gossypol","2","580.272736",NA,NA,NA,NA,NA,NA,NA,8524,"MASSBANK_MONA","Drug",199,"consensus","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",518.1940439398
"445.3101","N/A","Positive","[M+NH4]+","1","DKHGMERMDICWDU","C(C)(CCC=C(C)CCC=C(C)C)=CCCC(C)=CCc(c(=O)1)c(C)c(=O)c(c2)c1ccc2","C31H40O2",NA,NA,"DKHGMERMDICWDU-GHDNBGIDSA-N",NA,NA,NA,"Menaquinone-4","2","970.236571",NA,NA,NA,NA,NA,NA,NA,8548,"MASSBANK_MONA","Drug",192,"consensus","Lipids and lipid-like molecules","Prenol lipids","Quinone and hydroquinone lipids",444.3028065282
"155.0339","N/A","Positive","[M+NH4]+","1","ZRWPUFFVAOMMNM","O=C1OC2=CCOC(O)C2=C1","C7H6O4",NA,NA,"ZRWPUFFVAOMMNM-UHFFFAOYSA-N",NA,NA,NA,"Patulin","2","284.613636",NA,NA,NA,NA,NA,NA,NA,8560,"MASSBANK_MONA","Drug",87,"consensus","Organoheterocyclic compounds","Pyrans","",154.026584681
"175.0237","N/A","Positive","[M+H]+","1","GTZCVFVGUGFEME","C(C(=CC(=O)O)C(=O)O)C(=O)O","C6H6O6",NA,NA,"GTZCVFVGUGFEME-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS101107%%CCMSLIB00000219315","2","1883",NA,NA,NA,NA,NA,NA,NA,47825,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Tricarboxylic acids and derivatives",174.0164139252
"199.0713","N/A","Positive","[M+NH4]+","1","WZNJWVWKTVETCG","C1=CN(C=C(C1=O)O)CC(C(=O)O)N","C8H10N2O4",NA,NA,"WZNJWVWKTVETCG-UHFFFAOYSA-N",NA,NA,NA,"Mimosine","2","652.495594",NA,NA,NA,NA,NA,NA,NA,8620,"MASSBANK_MONA","Drug",149,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",198.0640328198
"195.0863","N/A","Positive","[M+NH4]+","1","DSCFFEYYQKSRSV","COC1C(C(C(C(C1O)O)O)O)O","C7H14O6",NA,NA,"DSCFFEYYQKSRSV-UHFFFAOYSA-N",NA,NA,NA,"Quebrachitol","2","802.301445",NA,NA,NA,NA,NA,NA,NA,8668,"MASSBANK_MONA","Drug",191,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",194.079014182
"863.6912","N/A","Positive","[M+NH4]+","1","ACTIUHUUMQJHFO","C(CC=C(CCC=C(C)CCC=C(C)C)C)C(=CCCC(C)=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc(c(C)1)c(c(OC)c(OC)c1=O)=O)C)C)C)C)C)C","C59H90O4",NA,NA,"ACTIUHUUMQJHFO-UPTCCGCDSA-N",NA,NA,NA,"Ubidecarenone","2","715.376478",NA,NA,NA,NA,NA,NA,NA,8692,"MASSBANK_MONA","Drug",143,"consensus","Lipids and lipid-like molecules","Prenol lipids","Quinone and hydroquinone lipids",862.6838873774
"369.1333","N/A","Positive","[M+H]+","1","VFLDPWHFBUODDF","COc1cc(/C=C/C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O","C21H20O6",NA,NA,"VFLDPWHFBUODDF-FCXRPNKRSA-N",NA,NA,NA,"MLS000069631-01!CURCUMIN458-37-7%%CCMSLIB00000085216","2","389172",NA,NA,NA,NA,NA,NA,NA,46397,"GNPS","Drug",172,"consensus","Phenylpropanoids and polyketides","Diarylheptanoids","Linear diarylheptanoids",368.1259643746
"386.2649","N/A","Positive","[M+H]+","1","XJLATMLVMSFZBN","CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO","C19H35N3O5",NA,NA,"XJLATMLVMSFZBN-UHFFFAOYSA-N",NA,NA,NA,"MLS002153199-01!Actinonin13434-13-4%%CCMSLIB00000085105","2","20876",NA,NA,NA,NA,NA,NA,NA,46355,"GNPS","Drug",95,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",385.2576472496
"155.143","N/A","Positive","[M+H]+","1","GLZPCOQZEFWAFX","CC(C)=CCC\C(C)=C/CO","C10H18O",NA,NA,"GLZPCOQZEFWAFX-JXMROGBWSA-N",NA,NA,NA,"HMDB:HMDB05812-2459%%CCMSLIB00000426891","2","209.4396727011",NA,NA,NA,NA,NA,NA,NA,44080,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",154.1357411999
"326.1863","N/A","Positive","[M+H]+","1","WVVSZNPYNCNODU","C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C","C19H23N3O2",NA,NA,"WVVSZNPYNCNODU-XTQGRXLLSA-N",NA,NA,NA,"Massbank:AC000316%%CCMSLIB00005727531","2","38430366",NA,NA,NA,NA,NA,NA,NA,33598,"GNPS","Drug",9,"consensus","Alkaloids and derivatives","Ergoline and derivatives","Lysergic acids and derivatives",325.1790029981
"335.135","N/A","Positive","[M+Na]+","1","NWIBSHFKIJFRCO","O=C1C2=C(C(=O)C(N)=C1C)C(COC(=N)O)C3(OC)N2CC4NC43","C15H18N4O5",NA,NA,"NWIBSHFKIJFRCO-WUDYKRTCSA-N",NA,NA,NA,"MITOMYCIN C","2","1314.150149",NA,NA,NA,NA,NA,NA,NA,13201,"MASSBANK_MONA","Drug",42,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolequinones",334.1276957091
"1736.0073","N/A","Positive","[M+NH4]+","1","SPBDXSGPUHCETR","O=C1OC2CC(OC3(OC(C(C)C)C(C)CC3)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C.O=C1OC2CC(OC3(OC(C(C)CC)C(C)CC3)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C","C95H146O28",NA,NA,"SPBDXSGPUHCETR-JFUDTMANSA-N",NA,NA,NA,"IVERMECTIN","2","1218.767387",NA,NA,NA,NA,NA,NA,NA,8836,"MASSBANK_MONA","Drug",195,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","Milbemycins",1735.0000401054
"1422.7562","N/A","Positive","[M+NH4]+","1","CLKOFPXJLQSYAH","O=C(O)CCC(N=C(O)C(N=C(O)C1N=C(SC1)C(N)C(C)CC)CC(C)C)C(O)=NC(C(O)=NC2C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCCC2)CC(=N)O)CC(=O)O)CC3=CN=CN3)CC=4C=CC=CC4)C(C)CC)CCCN)C(C)CC","C66H103N17O16S",NA,NA,"CLKOFPXJLQSYAH-NVOBBBONSA-N",NA,NA,NA,"BACITRACIN","2","409.578075",NA,NA,NA,NA,NA,NA,NA,8848,"MASSBANK_MONA","Drug",199,"consensus","Organic Polymers","Polypeptides","",1421.7489170383
"103.0502","N/A","Positive","[M+NH4]+","1","DYDCUQKUCUHJBH","[H][C@@]1(N)CON=C1O","C3H6N2O2",NA,NA,"DYDCUQKUCUHJBH-UWTATZPHSA-N",NA,NA,NA,"CYCLOSERINE","2","276.382705",NA,NA,NA,NA,NA,NA,NA,8860,"MASSBANK_MONA","Drug",95,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",102.0429034472
"269.1536","N/A","Positive","[M+NH4]+","1","WKRLQDKEXYKHJB","O=C1CCC2C3=CCC4=CC(O)=CC=C4C3CCC12C","C18H20O2",NA,NA,"WKRLQDKEXYKHJB-HFTRVMKXSA-N",NA,NA,NA,"EQUILIN","2","796.384277",NA,NA,NA,NA,NA,NA,NA,8872,"MASSBANK_MONA","Drug",193,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Oxosteroids",268.1463058862
"137.1325","N/A","Positive","[M+H]+","1","XMGQYMWWDOXHJM","CC(=C)[C@@H]1CCC(C)=CC1","C10H16",NA,NA,"XMGQYMWWDOXHJM-JTQLQIEISA-N",NA,NA,NA,"HMDB:HMDB04321-2383%%CCMSLIB00000426928","2","745.199",NA,NA,NA,NA,NA,NA,NA,44097,"GNPS","Drug",9,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",136.1251765136
"646.2553","N/A","Positive","[M+H]+","1","CEMXHAPUFJOOSV","O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO","C25H43NO18",NA,NA,"CEMXHAPUFJOOSV-UHFFFAOYSA-N",NA,NA,NA,"ACARBOSE","2","203.790791",NA,NA,NA,NA,NA,NA,NA,12912,"MASSBANK_MONA","Drug",12,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",645.2479895833
"1202.8486","N/A","Positive","[M+H]+","1","PMATZTZNYRCHOR","CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C","C62H111N11O12",NA,NA,"PMATZTZNYRCHOR-CGLBZJNRSA-N",NA,NA,NA,"MLS001333756-01!%%CCMSLIB00000085222","2","200756",NA,NA,NA,NA,NA,NA,NA,46398,"GNPS","Drug",194,"consensus","Organic acids and derivatives","Peptidomimetics","Peptoid-peptide hybrids",1201.8413440855
"199.1481","N/A","Positive","[M+NH4]+","1","FWKQNCXZGNBPFD","C=1C=C(C2=CC=C(C2=CC1C(C)C)C)C","C15H18",NA,NA,"FWKQNCXZGNBPFD-UHFFFAOYSA-N",NA,NA,NA,"GUAIAZULENE","2","852.496102",NA,NA,NA,NA,NA,NA,NA,9040,"MASSBANK_MONA","Drug",189,"consensus","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",198.1408265778
"555.1642","N/A","Positive","[M+H]+","1","QUIJNHUBAXPXFS","BrC=1C=CC2=NC(OC)=C(C=C2C1)C(C=3C=CC=CC3)C(O)(C4=CC=CC=5C=CC=CC54)CCN(C)C","C32H31BrN2O2",NA,NA,"QUIJNHUBAXPXFS-XLJNKUFUSA-N",NA,NA,NA,"MMV689758","2","390.45",NA,NA,NA,NA,NA,NA,NA,9041,"MASSBANK_MONA","Drug",19,"consensus","Phenylpropanoids and polyketides","Stilbenes","",554.1568668497
"354.1282","N/A","Positive","[M+H]+","1","FNDDDNOJWPQCBZ","CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2","C16H20FN3O3S",NA,NA,"FNDDDNOJWPQCBZ-ZDUSSCGKSA-N",NA,NA,NA,"MMV688756%%CCMSLIB00004722001","2","364191.431933",NA,NA,NA,NA,NA,NA,NA,46682,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Thiazinanes","Thiomorpholines",353.1209164139
"475.2452","N/A","Positive","[M+H]+","1","XKFTZKGMDDZMJI","O=C(N1CC=2NN=C(N=C(O)C3=CC=C(C=C3)N4CCN(C)CC4)C2C1)C(OC)C=5C=CC=CC5","C26H30N6O3",NA,NA,"XKFTZKGMDDZMJI-HSZRJFAPSA-N",NA,NA,NA,"MMV676600","2","278.99",NA,NA,NA,NA,NA,NA,NA,9048,"MASSBANK_MONA","Drug",37,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",474.2379148605
"183.094","N/A","Positive","[M+H]+","1","VLCYCQAOQCDTCN","NCCCC(N)(C(F)F)C(=O)O","C6H12F2N2O2",NA,NA,"VLCYCQAOQCDTCN-UHFFFAOYSA-N",NA,NA,NA,"MMV001625%%CCMSLIB00004722023","2","42886.81955",NA,NA,NA,NA,NA,NA,NA,46688,"GNPS","Drug",41,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",182.0866600398
"344.2696","N/A","Positive","[M+H]+","1","RVAKDGYPIVSYEU","N=1C=CC(=C2C=C(OC)C=C(NCCCCCCN(CC)CC)C12)C","C21H33N3O",NA,NA,"RVAKDGYPIVSYEU-UHFFFAOYSA-N",NA,NA,NA,"MMV000063","2","230.15",NA,NA,NA,NA,NA,NA,NA,9051,"MASSBANK_MONA","Drug",22,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",343.262338697
"254.0884","N/A","Positive","[M+H]+","1","LIEMBEWXEZJEEZ","O=C(O)C(O)C(O)CN1C=NC=2C(=NC=NC21)N","C9H11N5O4",NA,NA,"LIEMBEWXEZJEEZ-INEUFUBQSA-N",NA,NA,NA,"MMV689255","2","147.74",NA,NA,NA,NA,NA,NA,NA,9052,"MASSBANK_MONA","Drug",12,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",253.0810798675
"701.337","N/A","Positive","[M+H]+","1","RAGOYPUPXAKGKH","C1(=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)OC[C@@H]4CO[C@](C4)(C5=CC=C(C=C5F)F)CN6N=CN=C6)N7C(N(N=C7)[C@H]([C@H](C)O)CC)=O","C37H42F2N8O4",NA,NA,"RAGOYPUPXAKGKH-XAKZXMRKSA-N",NA,NA,NA,"Posaconazole%%CCMSLIB00000078072","2","383864",NA,NA,NA,NA,NA,NA,NA,45680,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",700.3296842782
"344.1776","N/A","Positive","[M+H]+","1","YNNUSGIPVFPVBX","ClC1=CC=C([C@@](C)(C2=CC=CC=C2)OCCC3N(C)CCC3)C=C1","C21H26ClNO",NA,NA,"YNNUSGIPVFPVBX-BPGUCPLFSA-N",NA,NA,NA,"MMV637229%%CCMSLIB00004722025","2","576231.218311",NA,NA,NA,NA,NA,NA,NA,46689,"GNPS","Drug",29,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",343.1702681719
"205.1911","N/A","Positive","[M+H]+","1","AEUTYOVWOVBAKS","CC[C@H](CO)NCCN[C@H](CC)CO","C10H24N2O2",NA,NA,"AEUTYOVWOVBAKS-NXEZZACHSA-N",NA,NA,NA,"MMV687801%%CCMSLIB00004722020","2","35397.55369",NA,NA,NA,NA,NA,NA,NA,46686,"GNPS","Impurity",35,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",204.183754025
"461.2772","N/A","Positive","[M+H]+","1","RXZMYLDMFYNEIM","OC(=NC)C1=NN(C=2C=3N=C(N=CC3CC(C12)(C)C)NC4=CC=C(C=C4)N5CCN(C)CC5)C","C25H32N8O",NA,NA,"RXZMYLDMFYNEIM-UHFFFAOYSA-N",NA,NA,NA,"MMV676602","2","143.9",NA,NA,NA,NA,NA,NA,NA,9060,"MASSBANK_MONA","Drug",22,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",460.2698836909
"379.124","N/A","Positive","[M+H]+","1","XEEQGYMUWCZPDN","FC(F)(F)C1=NC2=C(C=CC=C2C(F)(F)F)C(=C1)C(O)C3NCCCC3","C17H16F6N2O",NA,NA,"XEEQGYMUWCZPDN-DOMZBBRYSA-N",NA,NA,NA,"MMV000016","2","186.18",NA,NA,NA,NA,NA,NA,NA,9062,"MASSBANK_MONA","Drug",25,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","4-quinolinemethanols",378.1166583461
"439.1888","N/A","Positive","[M+H]+","1","BTTNOGHPGJANSW","O=C1OC(CN=C(O)C)CN1C=2C=CC(=C(F)C2)C3=CC=C(C=C3)CNCC4=CN=NN4","C22H23FN6O3",NA,NA,"BTTNOGHPGJANSW-IBGZPJMESA-N",NA,NA,NA,"MMV688327","2","183.49",NA,NA,NA,NA,NA,NA,NA,9063,"MASSBANK_MONA","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",438.1815428358
"535.1799","N/A","Positive","[M+H]+","1","XDAOLTSRNUSPPH","O=N(=O)C=1N=C2OC(C)(COC3=CC=C(C=C3)N4CCC(OC5=CC=C(OC(F)(F)F)C=C5)CC4)CN2C1","C25H25F3N4O6",NA,NA,"XDAOLTSRNUSPPH-XMMPIXPASA-N",NA,NA,NA,"MMV688262","2","136.06",NA,NA,NA,NA,NA,NA,NA,9064,"MASSBANK_MONA","Drug",33,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",534.1725951559
"331.3108","N/A","Positive","[M+H]+","1","JFIBVDBTCDTBRH","CC(=CCC\C(=C/CNCCNC1C2CC3CC(CC1C3)C2)\C)C","C22H38N2",NA,NA,"JFIBVDBTCDTBRH-REZTVBANSA-N",NA,NA,NA,"MMV687273%%CCMSLIB00004722048","2","141044.561144",NA,NA,NA,NA,NA,NA,NA,46691,"GNPS","Drug",153,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",330.3034752302
"315.1623","N/A","Positive","[M+H]+","1","WEUCDJCFJHYFRL","CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3","C19H23ClN2",NA,NA,"WEUCDJCFJHYFRL-UHFFFAOYSA-N",NA,NA,NA,"MMV004168%%CCMSLIB00004722096","2","237913.870033",NA,NA,NA,NA,NA,NA,NA,46694,"GNPS","Drug",27,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",314.1549524587
"288.0649","N/A","Positive","[M+H]+","1","ARFHIAQFJWUCFH","CC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-]","C10H13N3O5S",NA,NA,"ARFHIAQFJWUCFH-IZZDOVSWSA-N",NA,NA,NA,"MMV001499%%CCMSLIB00004722097","2","63725.268874",NA,NA,NA,NA,NA,NA,NA,46695,"GNPS","Drug",193,"consensus","Organoheterocyclic compounds","Furans","Nitrofurans",287.0575672334
"200.1757","N/A","Positive","[M+H]+","1","RCKMWOKWVGPNJF","CCN(CC)C(=O)N1CCN(C)CC1","C10H21N3O",NA,NA,"RCKMWOKWVGPNJF-UHFFFAOYSA-N",NA,NA,NA,"MMV002816%%CCMSLIB00004722089","2","40716.572683",NA,NA,NA,NA,NA,NA,NA,46692,"GNPS","Drug",38,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",199.1684383118
"360.0802","N/A","Positive","[M+H]+","1","ZLHZLMOSPGACSZ","O=N(=O)C=1N=C2OCC(OCC3=CC=C(OC(F)(F)F)C=C3)CN2C1","C14H12F3N3O5",NA,NA,"ZLHZLMOSPGACSZ-NSHDSACASA-N",NA,NA,NA,"MMV688755","2","191.72",NA,NA,NA,NA,NA,NA,NA,9070,"MASSBANK_MONA","Drug",20,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",359.0728811113
"408.3237","N/A","Positive","[M+H]+","1","PQLXHQMOHUQAKB","CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C","C21H46NO4P",NA,NA,"PQLXHQMOHUQAKB-UHFFFAOYSA-N",NA,NA,NA,"MMV688990%%CCMSLIB00004722099","2","1716980.860321",NA,NA,NA,NA,NA,NA,NA,46696,"GNPS","Drug",8,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",407.3164214802
"307.0965","N/A","Positive","[M+H]+","1","ZAWXOCUFQSQDJS","CC1CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O","C19H14O4",NA,NA,"ZAWXOCUFQSQDJS-UHFFFAOYSA-N",NA,NA,NA,"Benz[a]anthracene-1,7,12(2H)-trione,%%CCMSLIB00005489626","2","2036000",NA,NA,NA,NA,NA,NA,NA,44238,"GNPS","Drug",7,"consensus","Phenylpropanoids and polyketides","Angucyclines","",306.0891849378
"170.0812","N/A","Positive","[M+H]+","1","SFLSHLFXELFNJZ","C1=CC(=C(C=C1C(CN)O)O)O","C8H11NO3",NA,NA,"SFLSHLFXELFNJZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS001402%%CCMSLIB00000212367","2","2332",NA,NA,NA,NA,NA,NA,NA,46718,"GNPS","Impurity",6,"consensus","Benzenoids","Phenols","Benzenediols",169.0738692246
"169.0356","N/A","Positive","[M+H]+","1","LEHOTFFKMJEONL","C12=C(NC(=O)N1)NC(=O)NC2=O","C5H4N4O3",NA,NA,"LEHOTFFKMJEONL-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS114502%%CCMSLIB00000219920","2","1706",NA,NA,NA,NA,NA,NA,NA,47890,"GNPS","Drug",6,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",168.0283160155
"363.1775","N/A","Positive","[M+H]+","1","XNSAINXGIQZQOO","C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N","C16H22N6O4",NA,NA,"XNSAINXGIQZQOO-UHFFFAOYSA-N",NA,NA,NA,"THYROTROPIN%%CCMSLIB00005884142","2","1920812.964821",NA,NA,NA,NA,NA,NA,NA,45006,"GNPS","Drug",57,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",362.1702292258
"324.0591","N/A","Positive","[M+H]+","1","UOOOPKANIPLQPU","C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O","C9H14N3O8P",NA,NA,"UOOOPKANIPLQPU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS066908%%CCMSLIB00000216880","2","2454",NA,NA,NA,NA,NA,NA,NA,47597,"GNPS","Drug",5,"consensus","Nucleosides, nucleotides, and analogues","Ribonucleoside 3'-phosphates","",323.0518269518
"118.0499","N/A","Positive","[M+H]+","1","OKJIRPAQVSHGFK","CC(=O)NCC(=O)O","C4H7NO3",NA,NA,"OKJIRPAQVSHGFK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS078707%%CCMSLIB00000217476","2","1284",NA,NA,NA,NA,NA,NA,NA,47720,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",117.0425690962
"189.1598","N/A","Positive","[M+H]+","1","MXNRLFUSFKVQSK","C[N+](C)(C)CCCC[C@H](N)C([O-])=O","C9H20N2O2",NA,NA,"MXNRLFUSFKVQSK-QMMMGPOBSA-N",NA,NA,NA,"""N,N,N-TRIMETHYLLYSINE""%%CCMSLIB00005464274","2","46422970.048826",NA,NA,NA,NA,NA,NA,NA,28715,"GNPS","Drug",18,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",188.1524538966
"428.0367","N/A","Positive","[M+H]+","1","WHTCPDAXWFLDIH","C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O","C10H15N5O10P2",NA,NA,"WHTCPDAXWFLDIH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS011311%%CCMSLIB00000212874","2","1830",NA,NA,NA,NA,NA,NA,NA,46848,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",427.0293907485
"309.0482","N/A","Positive","[M+H]+","1","JSRLJPSBLDHEIO","C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O","C9H13N2O8P",NA,NA,"JSRLJPSBLDHEIO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS015109%%CCMSLIB00000213182","2","1896",NA,NA,NA,NA,NA,NA,NA,46887,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine deoxyribonucleotides",308.0409279145
"392.185","N/A","Positive","[M+H]+","1","HXJDWCWJDCOHDG","CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N","C16H29N3O6S",NA,NA,"HXJDWCWJDCOHDG-RYUDHWBXSA-N",NA,NA,NA,"S-HEXYL-GLUTATHIONE%%CCMSLIB00005720447","2","35555",NA,NA,NA,NA,NA,NA,NA,28919,"GNPS","Drug",173,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",391.1776823691
"181.0641","N/A","Positive","[M+H]+","1","SXTAYKAGBXMACB","CS(=N)(=O)CCC(N)C(O)=O","C5H12N2O3S",NA,NA,"SXTAYKAGBXMACB-UHFFFAOYSA-N",NA,NA,NA,"L-METHIONINE%%CCMSLIB00005884682","2","863522.436599",NA,NA,NA,NA,NA,NA,NA,45336,"GNPS","Drug",67,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",180.0568389519
"159.04","N/A","Positive","[M+H]+","1","UFIVEPVSAGBUSI","C1C(NC(=O)NC1=O)C(=O)O","C5H6N2O4",NA,NA,"UFIVEPVSAGBUSI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS063007%%CCMSLIB00000216598","2","1625",NA,NA,NA,NA,NA,NA,NA,47550,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",158.0327326914
"105.0659","N/A","Positive","[M+H]+","1","PECYZEOJVXMISF","C(C(C(=O)O)N)N","C3H8N2O2",NA,NA,"PECYZEOJVXMISF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS021202%%CCMSLIB00000213637","2","2630",NA,NA,NA,NA,NA,NA,NA,47004,"GNPS","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",104.0585535114
"103.123","N/A","Positive","[M+H]+","1","VHRGRCVQAFMJIZ","C(CCN)CCN","C5H14N2",NA,NA,"VHRGRCVQAFMJIZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS004402%%CCMSLIB00000212515","2","1273",NA,NA,NA,NA,NA,NA,NA,46763,"GNPS","Drug",3,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",102.1156744598
"168.0655","N/A","Positive","[M+H]+","1","LJCWONGJFPCTTL","C1=CC(=CC=C1C(C(=O)O)N)O","C8H9NO3",NA,NA,"LJCWONGJFPCTTL-UHFFFAOYSA-N",NA,NA,NA,"4-HYDROXY-L-PHENYLGLYCINE%%CCMSLIB00005884800","2","41377.139375",NA,NA,NA,NA,NA,NA,NA,45412,"GNPS","Impurity",89,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",167.0582191604
"173.021","N/A","Positive","[M+H]+","1","DHCLVCXQIBBOPH","C(C(CO)OP(=O)(O)O)O","C3H9O6P",NA,NA,"DHCLVCXQIBBOPH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS078301%%CCMSLIB00000217450","2","2206",NA,NA,NA,NA,NA,NA,NA,47714,"GNPS","Drug",4,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphates",172.0136505315
"117.0182","N/A","Positive","[M+H]+","1","VZCYOOQTPOCHFL","C(=CC(=O)O)C(=O)O","C4H4O4",NA,NA,"VZCYOOQTPOCHFL-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS109807%%CCMSLIB00000219825","2","1908",NA,NA,NA,NA,NA,NA,NA,47877,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Dicarboxylic acids and derivatives",116.0109346168
"153.0407","N/A","Positive","[M+H]+","1","LRFVTYWOQMYALW","O=C1NC2=C(NC=N2)C(=O)N1","C5H4N4O2",NA,NA,"LRFVTYWOQMYALW-UHFFFAOYSA-N",NA,NA,NA,"XANTHINE%%CCMSLIB00005883747","2","714178.727759",NA,NA,NA,NA,NA,NA,NA,44712,"GNPS","Drug",23,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",152.0334013934
"582.2711","N/A","Positive","[M+H]+","1","XCGSFFUVFURLIX","C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C","C33H35N5O5",NA,NA,"XCGSFFUVFURLIX-VFGNJEKYSA-N",NA,NA,NA,"Massbank:AC000344%%CCMSLIB00005727824","2","46486801.5625",NA,NA,NA,NA,NA,NA,NA,33605,"GNPS","Drug",18,"consensus","Alkaloids and derivatives","Ergoline and derivatives","Lysergic acids and derivatives",581.26379526
"640.4168","N/A","Positive","[M+Na]+","1","MIZMDSVSLSIMSC","CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C","C33H57N3O9",NA,NA,"MIZMDSVSLSIMSC-VYLWARHZSA-N",NA,NA,NA,"Massbank:AC000460%%CCMSLIB00005727897","2","387456665",NA,NA,NA,NA,NA,NA,NA,33609,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Peptidomimetics","Depsipeptides",639.4094564442
"337.2122","N/A","Positive","[M+H]+","1","GOEMGAFJFRBGGG","CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O","C18H28N2O4",NA,NA,"GOEMGAFJFRBGGG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU228106%%CCMSLIB00005776741","2","2035584",NA,NA,NA,NA,NA,NA,NA,42485,"GNPS","Drug",62,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",336.2048833976
"255.1128","N/A","Positive","[M+H]+","1","BMPDWHIDQYTSHX","c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O","C15H14N2O2",NA,NA,"BMPDWHIDQYTSHX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU228202%%CCMSLIB00005777018","2","661068",NA,NA,NA,NA,NA,NA,NA,42580,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Benzazepines","Dibenzazepines",254.105503704
"300.2897","N/A","Positive","[M+H]+","1","HXYVTAGFYLMHSO","CCCCCCCCCCCCCCCC(=O)NCCO","C18H37NO2",NA,NA,"HXYVTAGFYLMHSO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:RP004202%%CCMSLIB00005738857","2","600",NA,NA,NA,NA,NA,NA,NA,35322,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboximidic acids and derivatives","Carboximidic acids",299.2824054371
"450.3214","N/A","Positive","[M+H]+","1","GHCZAUBVMUEKKP","C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","C26H43NO5",NA,NA,"GHCZAUBVMUEKKP-NHIHLBCISA-N",NA,NA,NA,"Massbank:RP005502%%CCMSLIB00005738832","2","459592",NA,NA,NA,NA,NA,NA,NA,35314,"GNPS","Drug",73,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",449.314099496
"500.304","N/A","Positive","[M+H]+","1","BHTRKEVKTKCXOH","C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C","C26H45NO6S",NA,NA,"BHTRKEVKTKCXOH-BJLOMENOSA-N",NA,NA,NA,"Massbank:RP005803%%CCMSLIB00005738861","2","116388",NA,NA,NA,NA,NA,NA,NA,35323,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",499.2967348723
"229.2162","N/A","Positive","[M+H]+","1","TUNFSRHWOTWDNC","CCCCCCCCCCCCCC(=O)O","C14H28O2",NA,NA,"TUNFSRHWOTWDNC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:RP008401%%CCMSLIB00005738091","2","5410",NA,NA,NA,NA,NA,NA,NA,35126,"GNPS","Drug",11,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",228.208906143
"169.0495","N/A","Positive","[M+H]+","1","IGMNYECMUMZDDF","OC(=O)CC1=C(O)C=CC(O)=C1","C8H8O4",NA,NA,"IGMNYECMUMZDDF-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00130-197%%CCMSLIB00000426864","2","169.353",NA,NA,NA,NA,NA,NA,NA,44066,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylacetic acids",168.0422347452
"111.0441","N/A","Positive","[M+H]+","1","YCIMNLLNPGFGHC","C1=CC=C(C(=C1)O)O","C6H6O2",NA,NA,"YCIMNLLNPGFGHC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS039401%%CCMSLIB00000215078","2","1972",NA,NA,NA,NA,NA,NA,NA,47346,"GNPS","Drug",3,"consensus","Benzenoids","Phenols","Benzenediols",110.0367554368
"279.2319","N/A","Positive","[M+H]+","1","VZCCETWTMQHEPK","CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O","C18H30O2",NA,NA,"VZCCETWTMQHEPK-YHTMAJSVSA-N",NA,NA,NA,"Massbank:RP014301%%CCMSLIB00005738559","2","16144",NA,NA,NA,NA,NA,NA,NA,35241,"GNPS","Drug",57,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",278.2245562072
"222.0972","N/A","Positive","[M+H]+","1","MBLBDJOUHNCFQT","CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO","C8H15NO6",NA,NA,"MBLBDJOUHNCFQT-XAMCCFCMSA-N",NA,NA,NA,"Massbank:RP014503%%CCMSLIB00005738127","2","13770",NA,NA,NA,NA,NA,NA,NA,35138,"GNPS","Drug",28,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",221.0899132193
"319.1904","N/A","Positive","[M+H]+","1","SQQWBSBBCSFQGC","CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CCC=C(C)C","C19H26O4",NA,NA,"SQQWBSBBCSFQGC-RAXLEYEMSA-N",NA,NA,NA,"Massbank:RP014802%%CCMSLIB00005738280","2","87594",NA,NA,NA,NA,NA,NA,NA,35180,"GNPS","Drug",191,"consensus","Lipids and lipid-like molecules","Prenol lipids","Quinone and hydroquinone lipids",318.183085323
"103.0754","N/A","Positive","[M+H]+","1","GWYFCOCPABKNJV","CC(C)CC(=O)O","C5H10O2",NA,NA,"GWYFCOCPABKNJV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS095401%%CCMSLIB00000219049","2","1167",NA,NA,NA,NA,NA,NA,NA,47783,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",102.0680555652
"117.091","N/A","Positive","[M+H]+","1","FGKJLKRYENPLQH","CC(C)CCC(O)=O","C6H12O2",NA,NA,"FGKJLKRYENPLQH-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00689-956%%CCMSLIB00000426479","2","813.399",NA,NA,NA,NA,NA,NA,NA,43881,"GNPS","Drug",21,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",116.0837056294
"228.1594","N/A","Positive","[M+H]+","1","JKEJEOJPJVRHMQ","CCCCCCCC(=O)NC1CCOC1=O","C12H21NO3",NA,NA,"JKEJEOJPJVRHMQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:RP020302%%CCMSLIB00005738260","2","154458",NA,NA,NA,NA,NA,NA,NA,35175,"GNPS","Drug",29,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",227.1521195456
"242.1387","N/A","Positive","[M+H]+","1","FXCMGCFNLNFLSH","CCCCCC(=O)CC(=O)NC1CCOC1=O","C12H19NO4",NA,NA,"FXCMGCFNLNFLSH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:RP020902%%CCMSLIB00005738414","2","291920",NA,NA,NA,NA,NA,NA,NA,35208,"GNPS","Drug",30,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",241.1313841035
"298.2013","N/A","Positive","[M+H]+","1","PHSRRHGYXQCRPU","CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O","C16H27NO4",NA,NA,"PHSRRHGYXQCRPU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:RP021103%%CCMSLIB00005738834","2","109982",NA,NA,NA,NA,NA,NA,NA,35315,"GNPS","Drug",66,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",297.1939843603
"205.1309","N/A","Positive","[M+H]+","1","RDHQFKQIGNGIED","CC(=O)OC(CC(=O)O)C[N+](C)(C)C","C9H18NO4",NA,NA,"RDHQFKQIGNGIED-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS099806%%CCMSLIB00000219255","2","3014",NA,NA,NA,NA,NA,NA,NA,47814,"GNPS","Drug",11,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",204.1235590714
"289.2248","N/A","Positive","[M+H]+","1","CXTATJFJDMJMIY","CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C","C15H30NO4",NA,NA,"CXTATJFJDMJMIY-CYBMUJFWSA-O",NA,NA,NA,"Octanoylcarnitine%%CCMSLIB00005885066","2","601653.393326",NA,NA,NA,NA,NA,NA,NA,45598,"GNPS","Drug",18,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",288.2174594566
"329.2475","N/A","Positive","[M+H]+","1","MBMBGCFOFBJSGT","CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O","C22H32O2",NA,NA,"MBMBGCFOFBJSGT-SFGLVEFQSA-N",NA,NA,NA,"Massbank:RP029603%%CCMSLIB00005738808","2","7118",NA,NA,NA,NA,NA,NA,NA,35308,"GNPS","Drug",44,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",328.2402062714
"279.2319","N/A","Positive","[M+H]+","1","DTOSIQBPPRVQHS","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O","C18H30O2",NA,NA,"DTOSIQBPPRVQHS-IUQGRGSQSA-N",NA,NA,NA,"Massbank:RP030401%%CCMSLIB00005738806","2","45366",NA,NA,NA,NA,NA,NA,NA,35307,"GNPS","Drug",126,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",278.2245562072
"303.2319","N/A","Positive","[M+H]+","1","JAZBEHYOTPTENJ","CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O","C20H30O2",NA,NA,"JAZBEHYOTPTENJ-RCHUDCCISA-N",NA,NA,NA,"Massbank:RP030503%%CCMSLIB00005738732","2","6236",NA,NA,NA,NA,NA,NA,NA,35292,"GNPS","Drug",39,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",302.2245562072
"299.1224","N/A","Positive","[M+H]+","1","OGHAROSJZRTIOK","CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2","C11H16N5O5",NA,NA,"OGHAROSJZRTIOK-KQYNXXCUSA-O",NA,NA,NA,"HMDB:HMDB01107-1426%%CCMSLIB00000426892","2","248.5",NA,NA,NA,NA,NA,NA,NA,44081,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",298.1151196501
"485.2453","N/A","Positive","[M+H]+","1","SBUJHOSQTJFQJX","C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N","C18H36N4O11",NA,NA,"SBUJHOSQTJFQJX-NOAMYHISSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005772093","2","98774",NA,NA,NA,NA,NA,NA,NA,40950,"GNPS","Impurity",16,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",484.2380340195
"212.1182","N/A","Positive","[M+H]+","1","OWRCNXZUPFZXOS","N=C(NC1=CC=CC=C1)NC1=CC=CC=C1","C13H13N3",NA,NA,"OWRCNXZUPFZXOS-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU248706%%CCMSLIB00005775628","2","297608",NA,NA,NA,NA,NA,NA,NA,42104,"GNPS","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","",211.1109234329
"361.201","N/A","Positive","[M+H]+","1","PQSUYGKTWSAVDQ","C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@@H]31)C=O","C21H28O5",NA,NA,"PQSUYGKTWSAVDQ-ZVIOFETBSA-N",NA,NA,NA,"MLS001333164-01!Aldosterone52-39-1%%CCMSLIB00000084937","2","170204",NA,NA,NA,NA,NA,NA,NA,46303,"GNPS","Drug",183,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",360.1936500093
"163.039","N/A","Positive","[M+H]+","1","VXIXUWQIVKSKSA","OC1=CC(=O)OC2=CC=CC=C12","C9H6O3",NA,NA,"VXIXUWQIVKSKSA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU231203%%CCMSLIB00005777091","2","21224",NA,NA,NA,NA,NA,NA,NA,42602,"GNPS","Drug",3,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Hydroxycoumarins",162.0316700589
"155.0815","N/A","Positive","[M+H]+","1","OWOHLURDBZHNGG","OC1=NCC(=O)N2CCC[C@@H]12","C7H10N2O2",NA,NA,"OWOHLURDBZHNGG-YFKPBYRVSA-N",NA,NA,NA,"Massbank:PR300426%%CCMSLIB00005749290","2","1076",NA,NA,NA,NA,NA,NA,NA,36200,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",154.0742035756
"301.0601","N/A","Positive","[M+H]+","1","OZCACMPSTYQSMM","CN1C(CC2=C\C(=N\NC(O)=N)C(=O)C=C12)S(O)(=O)=O","C10H12N4O5S",NA,NA,"OZCACMPSTYQSMM-SDQBBNPISA-N",NA,NA,NA,"Massbank:PR300498%%CCMSLIB00005749319","2","1544",NA,NA,NA,NA,NA,NA,NA,36201,"GNPS","Drug",21,"consensus","Organoheterocyclic compounds","Indoles and derivatives","",300.0528162065
"394.1034","N/A","Positive","[M+H]+","1","VHXNKPBCCMUMSW","CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N(=O)=O)N=C13)C2=O","C20H15N3O6",NA,NA,"VHXNKPBCCMUMSW-FQEVSTJZSA-N",NA,NA,NA,"Massbank:PR301286%%CCMSLIB00005747539","2","1834",NA,NA,NA,NA,NA,NA,NA,36055,"GNPS","Drug",42,"consensus","Alkaloids and derivatives","Camptothecins","",393.0960612297
"623.3116","N/A","Positive","[M+H]+","1","WVTKBKWTSCPRNU","COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4","C38H42N2O6",NA,NA,"WVTKBKWTSCPRNU-KYJUHHDHSA-N",NA,NA,NA,"MLS002153946-01!Tetrandrine%%CCMSLIB00000085685","2","448004",NA,NA,NA,NA,NA,NA,NA,46543,"GNPS","Drug",196,"consensus","Lignans, neolignans and related compounds","","",622.3042630912
"237.1598","N/A","Positive","[M+H]+","1","MFDFERRIHVXMIY","CCN(CC)CCOC(=O)c1ccc(N)cc1","C13H20N2O2",NA,NA,"MFDFERRIHVXMIY-UHFFFAOYSA-N",NA,NA,NA,"Procaine%%CCMSLIB00000077021","2","453676",NA,NA,NA,NA,NA,NA,NA,46197,"GNPS","Drug",130,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",236.1524538966
"276.1594","N/A","Positive","[M+H]+","1","ZTVIKZXZYLEVOL","CN1C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1","C16H21NO3",NA,NA,"ZTVIKZXZYLEVOL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR301768%%CCMSLIB00005748722","2","1051",NA,NA,NA,NA,NA,NA,NA,36152,"GNPS","Drug",3,"consensus","Alkaloids and derivatives","Tropane alkaloids","",275.1521195456
"975.5159","N/A","Positive","[M+H]+","1","BNMGUJRJUUDLHW","C[C@@H]1CC[C@@]2(CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O","C48H78O20",NA,NA,"BNMGUJRJUUDLHW-CIZDPPTDSA-N",NA,NA,NA,"Massbank:PR301890%%CCMSLIB00005748908","2","8417",NA,NA,NA,NA,NA,NA,NA,36176,"GNPS","Drug",91,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",974.5086209458
"231.1016","N/A","Positive","[M+H]+","1","HITJFUSPLYBJPE","OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1","C14H14O3",NA,NA,"HITJFUSPLYBJPE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR304186%%CCMSLIB00005749691","2","1843",NA,NA,NA,NA,NA,NA,NA,36228,"GNPS","Drug",5,"consensus","Phenylpropanoids and polyketides","Stilbenes","",230.0942703157
"339.2166","N/A","Positive","[M+H]+","1","FIPWRIJSWJWJAI","CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC","C19H30O5",NA,NA,"FIPWRIJSWJWJAI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU229602%%CCMSLIB00005775763","2","53140",NA,NA,NA,NA,NA,NA,NA,42149,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Benzodioxoles","",338.2093000735
"239.139","N/A","Positive","[M+H]+","1","KQPKPCNLIDLUMF","CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O","C12H18N2O3",NA,NA,"KQPKPCNLIDLUMF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU230701%%CCMSLIB00005774278","2","6488",NA,NA,NA,NA,NA,NA,NA,41681,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",238.1317184545
"153.0546","N/A","Positive","[M+H]+","1","LXCFILQKKLGQFO","COC(=O)C1=CC=C(O)C=C1","C8H8O3",NA,NA,"LXCFILQKKLGQFO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU237106%%CCMSLIB00005774141","2","9980",NA,NA,NA,NA,NA,NA,NA,41626,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",152.0473201231
"181.0859","N/A","Positive","[M+H]+","1","QELSKZZBTMNZEB","CCCOC(=O)C1=CC=C(O)C=C1","C10H12O3",NA,NA,"QELSKZZBTMNZEB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU237206%%CCMSLIB00005774245","2","21272",NA,NA,NA,NA,NA,NA,NA,41666,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",180.0786202515
"224.0376","N/A","Positive","[M+H]+","1","UWPJYQYRSWYIGZ","NC1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O","C10H9NO3S",NA,NA,"UWPJYQYRSWYIGZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU239006%%CCMSLIB00005775710","2","7356",NA,NA,NA,NA,NA,NA,NA,42131,"GNPS","Drug",3,"consensus","Benzenoids","Naphthalenes","Naphthalene sulfonic acids and derivatives",223.0302898504
"411.1733","N/A","Positive","[M+H]+","1","FCSHDIVRCWTZOX","[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C","C22H28ClFO4",NA,NA,"FCSHDIVRCWTZOX-DVTGEIKXSA-N",NA,NA,NA,"Massbank:AU239903%%CCMSLIB00005776814","2","285904",NA,NA,NA,NA,NA,NA,NA,42509,"GNPS","Impurity",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",410.1659912972
"255.1743","N/A","Positive","[M+H]+","1","HEOCBCNFKCOKBX","CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1","C18H22O",NA,NA,"HEOCBCNFKCOKBX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU245206%%CCMSLIB00005777228","2","1292232",NA,NA,NA,NA,NA,NA,NA,42664,"GNPS","Drug",133,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",254.1670413283
"291.1955","N/A","Positive","[M+H]+","1","YBGZDTIWKVFICR","CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC","C18H26O3",NA,NA,"YBGZDTIWKVFICR-UHFFFAOYSA-N",NA,NA,NA,"Octinoxate%%CCMSLIB00005720266","2","3779200",NA,NA,NA,NA,NA,NA,NA,44333,"GNPS","Drug",15,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Cinnamic acid esters",290.1881707009
"376.2395","N/A","Positive","[M+H]+","1","AXKPFOAXAHJUAG","NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1","C21H30FN3O2",NA,NA,"AXKPFOAXAHJUAG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU251406%%CCMSLIB00005774404","2","1246452",NA,NA,NA,NA,NA,NA,NA,41724,"GNPS","Drug",20,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",375.2321814228
"361.2248","N/A","Positive","[M+H]+","1","YBCNXCRZPWQOBR","CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@H]21)OC(=O)C(CO)C1=CC=CC=C1","C21H30NO4",NA,NA,"YBCNXCRZPWQOBR-FAQYLHNASA-N",NA,NA,NA,"Massbank:AU251503%%CCMSLIB00005776291","2","117192",NA,NA,NA,NA,NA,NA,NA,42340,"GNPS","Drug",18,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Beta hydroxy acids and derivatives",360.2174594566
"261.1961","N/A","Positive","[M+H]+","1","UHSKFQJFRQCDBE","CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1","C16H24N2O",NA,NA,"UHSKFQJFRQCDBE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU271105%%CCMSLIB00005777169","2","1167604",NA,NA,NA,NA,NA,NA,NA,42636,"GNPS","Drug",12,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",260.1888394029
"388.2271","N/A","Positive","[M+H]+","1","TXUZVZSFRXZGTL","CC/C(=C(\c1ccc(O)cc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3","C26H29NO2",NA,NA,"TXUZVZSFRXZGTL-OCEACIFDSA-N",NA,NA,NA,"""MLS001077346-01!TAMOXIFEN,%%CCMSLIB00000085324","2","566600",NA,NA,NA,NA,NA,NA,NA,46432,"GNPS","Drug",193,"consensus","Phenylpropanoids and polyketides","Stilbenes","",387.2198051803
"243.0782","N/A","Positive","[M+H]+","1","KNHUKKLJHYUCFP","CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1","C12H15ClO3",NA,NA,"KNHUKKLJHYUCFP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU271901%%CCMSLIB00005776653","2","3224",NA,NA,NA,NA,NA,NA,NA,42456,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxyacetic acid derivatives",242.0709480578
"336.1837","N/A","Positive","[M+H]+","1","XXSMGPRMXLTPCZ","CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1","C18H26ClN3O",NA,NA,"XXSMGPRMXLTPCZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU274104%%CCMSLIB00005776717","2","589232",NA,NA,NA,NA,NA,NA,NA,42477,"GNPS","Drug",32,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",335.1764161823
"586.2177","N/A","Positive","[M+H]+","1","UCHDWCPVSPXUMX","CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1","C35H36ClNO3S",NA,NA,"UCHDWCPVSPXUMX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU274504%%CCMSLIB00005776867","2","2757316",NA,NA,NA,NA,NA,NA,NA,42532,"GNPS","Impurity",50,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","",585.2104184271
"291.2319","N/A","Positive","[M+H]+","1","NVKAWKQGWWIWPM","[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C","C19H30O2",NA,NA,"NVKAWKQGWWIWPM-ABEVXSGRSA-N",NA,NA,NA,"Massbank:AU280506%%CCMSLIB00005776738","2","33012",NA,NA,NA,NA,NA,NA,NA,42484,"GNPS","Impurity",32,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",290.2245562072
"435.2177","N/A","Positive","[M+H]+","1","XSFJVAJPIHIPKU","CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@@]2(O1)C(=O)CO","C24H31FO6",NA,NA,"XSFJVAJPIHIPKU-CCRGDLLISA-N",NA,NA,NA,"MLS001332652-01!Flunisolide3385-03-3%%CCMSLIB00000086094","2","491500",NA,NA,NA,NA,NA,NA,NA,46650,"GNPS","Drug",196,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",434.2104429277
"393.2072","N/A","Positive","[M+H]+","1","MKPDWECBUAZOHP","[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C","C22H29FO5",NA,NA,"MKPDWECBUAZOHP-AFYJWTTESA-N",NA,NA,NA,"Massbank:AU282005%%CCMSLIB00005776245","2","362944",NA,NA,NA,NA,NA,NA,NA,42323,"GNPS","Drug",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",392.1998782414
"431.2428","N/A","Positive","[M+H]+","1","VOVIALXJUBGFJZ","CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","C25H34O6",NA,NA,"VOVIALXJUBGFJZ-KWVAZRHASA-N",NA,NA,NA,"MLS001077323-01!51333-22-3%%CCMSLIB00000085430","2","1206428",NA,NA,NA,NA,NA,NA,NA,46467,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",430.235514824
"411.1978","N/A","Positive","[M+H]+","1","WXURHACBFYSXBI","C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO","C22H28F2O5",NA,NA,"WXURHACBFYSXBI-GQKYHHCASA-N",NA,NA,NA,"MLS001077306-01!%%CCMSLIB00000085116","2","181752",NA,NA,NA,NA,NA,NA,NA,46359,"GNPS","Drug",183,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",410.1904564093
"417.2272","N/A","Positive","[M+H]+","1","WBGKWQHBNHJJPZ","C1C(C=C2[C@](C=1)([C@]3([C@@](CC2)([C@]4([C@](C[C@H]3O)([C@@]5([C@@](C4)(OC(O5)(C)C)[H])C(CO)=O)C)[H])[H])[H])C)=O","C24H32O6",NA,NA,"WBGKWQHBNHJJPZ-MOEWUHMFSA-N",NA,NA,NA,"Desonide%%CCMSLIB00000078243","2","677628",NA,NA,NA,NA,NA,NA,NA,45770,"GNPS","Impurity",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",416.2198647598
"501.1917","N/A","Positive","[M+H]+","1","WMWTYOKRWGGJOA","CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)SCF","C25H31F3O5S",NA,NA,"WMWTYOKRWGGJOA-CENSZEJFSA-N",NA,NA,NA,"FLUTICASONE%%CCMSLIB00000078957","2","635840",NA,NA,NA,NA,NA,NA,NA,46003,"GNPS","Impurity",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",500.1844053956
"521.1492","N/A","Positive","[M+H]+","1","WOFMFGQZHJDGCX","C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccco5)C(=O)CCl","C27H30Cl2O6",NA,NA,"WOFMFGQZHJDGCX-ZULDAHANSA-N",NA,NA,NA,"MLS002153879-01!Mometasone%%CCMSLIB00000086112","2","1074864",NA,NA,NA,NA,NA,NA,NA,46656,"GNPS","Drug",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",520.1419201156
"467.1995","N/A","Positive","[M+H]+","1","CBGUOGMQLZIXBE","CCC(=O)OC1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl","C25H32ClFO5",NA,NA,"CBGUOGMQLZIXBE-DZLFUUCZSA-N",NA,NA,NA,"MLS002153997-01!Clobetasol%%CCMSLIB00000086033","2","964476",NA,NA,NA,NA,NA,NA,NA,46640,"GNPS","Impurity",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",466.1922060477
"413.3288","N/A","Positive","[M+H]+","1","SIYLLGKDQZGJHK","CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1","C27H42NO2",NA,NA,"SIYLLGKDQZGJHK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU284003%%CCMSLIB00005776627","2","636684",NA,NA,NA,NA,NA,NA,NA,42449,"GNPS","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",412.3215305976
"361.3703","N/A","Positive","[M+H]+","1","QDYLMAYUEZBUFO","CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1","C25H46N",NA,NA,"QDYLMAYUEZBUFO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU284201%%CCMSLIB00005777220","2","330628",NA,NA,NA,NA,NA,NA,NA,42659,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",360.3630014818
"285.339","N/A","Positive","[M+H]+","1","RLGQACBPNDBWTB","CCCCCCCCCCCCCCCC[N+](C)(C)C","C19H42N",NA,NA,"RLGQACBPNDBWTB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU284306%%CCMSLIB00005773794","2","826288",NA,NA,NA,NA,NA,NA,NA,41516,"GNPS","Drug",5,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",284.3317013534
"327.386","N/A","Positive","[M+H]+","1","JGFDZZLUDWMUQH","CCCCCCCCCC[N+](C)(C)CCCCCCCCCC","C22H48N",NA,NA,"JGFDZZLUDWMUQH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU284401%%CCMSLIB00005774632","2","4544",NA,NA,NA,NA,NA,NA,NA,41786,"GNPS","Drug",3,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",326.378651546
"333.339","N/A","Positive","[M+H]+","1","WNBGYVXHFTYOBY","CCCCCCCCCCCCCC[N+](C)(CC1=CC=CC=C1)C","C23H42N",NA,NA,"WNBGYVXHFTYOBY-UHFFFAOYSA-N",NA,NA,NA,"Spectral%%CCMSLIB00003136147","2","784492.098084",NA,NA,NA,NA,NA,NA,NA,46701,"GNPS","Drug",16,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",332.3317013534
"569.4353","N/A","Positive","[M+H]+","1","KBPHJBAIARWVSC","CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C","C40H56O2",NA,NA,"KBPHJBAIARWVSC-GFJDXXCQSA-N",NA,NA,NA,"Massbank:MSJ00111%%CCMSLIB00005777353","2","233204",NA,NA,NA,NA,NA,NA,NA,42695,"GNPS","Drug",107,"consensus","Lipids and lipid-like molecules","Prenol lipids","Tetraterpenoids",568.4280070418
"569.4353","N/A","Positive","[M+H]+","1","JKQXZKUSFCKOGQ","CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C","C40H56O2",NA,NA,"JKQXZKUSFCKOGQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS073302%%CCMSLIB00000217217","2","2402",NA,NA,NA,NA,NA,NA,NA,47678,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Prenol lipids","Tetraterpenoids",568.4280070418
"537.4455","N/A","Positive","[M+H]+","1","OAIJSZIZWZSQBC","CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C","C40H56",NA,NA,"OAIJSZIZWZSQBC-GYZMGTAESA-N",NA,NA,NA,"Massbank:MSJ00131%%CCMSLIB00005777302","2","729676",NA,NA,NA,NA,NA,NA,NA,42680,"GNPS","Drug",107,"consensus","Lipids and lipid-like molecules","Prenol lipids","Tetraterpenoids",536.4381777976
"375.253","N/A","Positive","[M+H]+","1","XZTUSOXSLKTKJQ","C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5","C23H34O4",NA,NA,"XZTUSOXSLKTKJQ-CESUGQOBSA-N",NA,NA,NA,"MLS002153810-01!Digitoxigenin143-62-4%%CCMSLIB00000085724","2","457528",NA,NA,NA,NA,NA,NA,NA,46553,"GNPS","Drug",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",374.2456855798
"293.2111","N/A","Positive","[M+H]+","1","PMTMAFAPLCGXGK","O=C(O)CCCCCCCC1C=CC(=O)C1(CC=CCC)","C18H28O3",NA,NA,"PMTMAFAPLCGXGK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR310790%%CCMSLIB00005740453","2","252",NA,NA,NA,NA,NA,NA,NA,35479,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",292.2038207651
"321.0605","N/A","Positive","[M+H]+","1","KJXSIXMJHKAJOD","O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(O)C(O)=C3","C15H12O8",NA,NA,"KJXSIXMJHKAJOD-LSDHHAIUSA-N",NA,NA,NA,"dihydromyricetin%%CCMSLIB00005723303","2","84005.933838",NA,NA,NA,NA,NA,NA,NA,44334,"GNPS","Drug",23,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavans",320.053193362
"305.2475","N/A","Positive","[M+H]+","1","YZXBAPSDXZZRGB","CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O","C20H32O2",NA,NA,"YZXBAPSDXZZRGB-CGRWFSSPSA-N",NA,NA,NA,"Arachidonic%%CCMSLIB00004684219","2","1287584",NA,NA,NA,NA,NA,NA,NA,44312,"GNPS","Drug",174,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",304.2402062714
"212.0553","N/A","Positive","[M+H]+","1","GDNZNIJPBQATCZ","O=C1N(O)C=2C=CC(OC)=CC=2(OC1(O))","C9H9NO5",NA,NA,"GDNZNIJPBQATCZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR311132%%CCMSLIB00005748333","2","393",NA,NA,NA,NA,NA,NA,NA,36113,"GNPS","Drug",12,"consensus","Organoheterocyclic compounds","Benzoxazines","Benzoxazinones",211.0480484046
"146.0812","N/A","Positive","[M+H]+","1","GFXYTQPNNXGICT","O=CCCCC(N)C(=O)O","C6H11NO3",NA,NA,"GFXYTQPNNXGICT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR311149%%CCMSLIB00005743544","2","196",NA,NA,NA,NA,NA,NA,NA,35711,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",145.0738692246
"158.0812","N/A","Positive","[M+H]+","1","GNMSLDIYJOSUSW","O=C(O)C1N(C(=O)C)CCC1","C7H11NO3",NA,NA,"GNMSLDIYJOSUSW-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR311152%%CCMSLIB00005745512","2","271",NA,NA,NA,NA,NA,NA,NA,35866,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",157.0738692246
"163.0246","N/A","Positive","[M+H]+","1","JDLKFOPOAOFWQN","O=S(CC=C)SCC=C","C6H10OS2",NA,NA,"JDLKFOPOAOFWQN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:PR311159%%CCMSLIB00005743223","2","889",NA,NA,NA,NA,NA,NA,NA,35688,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Thiosulfinic acid esters","",162.0172823231
"341.1747","N/A","Positive","[M+NH4]+","1","LCFVJGUPQDGYKZ","CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4","C21H24O4",NA,NA,"LCFVJGUPQDGYKZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:AU581053%%CCMSLIB00005777100","2","90204",NA,NA,NA,NA,NA,NA,NA,42607,"GNPS","Drug",40,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",340.1674352588
"285.1849","N/A","Positive","[M+H]+","1","LUJVUUWNAPIQQI","C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CCC1=O","C19H24O2",NA,NA,"LUJVUUWNAPIQQI-QAGGRKNESA-N",NA,NA,NA,"""MLS002207247-01!(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione""%%CCMSLIB00000079965","2","117780",NA,NA,NA,NA,NA,NA,NA,46226,"GNPS","Impurity",115,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",284.1776060146
"197.0808","N/A","Positive","[M+H]+","1","DHZBEENLJMYSHQ","CC12C3CCC(C1(C(=O)OC2=O)C)O3","C10H12O4",NA,NA,"DHZBEENLJMYSHQ-UHFFFAOYSA-N",NA,NA,NA,"Cantharidin","2","452.246244",NA,NA,NA,NA,NA,NA,NA,12965,"MASSBANK_MONA","Drug",22,"consensus","Organoheterocyclic compounds","Furofurans","",196.0735348736
"307.2632","N/A","Positive","[M+H]+","1","HOBAELRKJCKHQD","CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O","C20H34O2",NA,NA,"HOBAELRKJCKHQD-YHTMAJSVSA-N",NA,NA,NA,"HMDB:HMDB02925-2168%%CCMSLIB00000426687","2","973.185",NA,NA,NA,NA,NA,NA,NA,43982,"GNPS","Drug",21,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",306.2558563356
"671.4365","N/A","Positive","[M+Na]+","1","GAOZTHIDHYLHMS","CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](CO)([C@@H](C[C@@H]3C)C)O)C[C@@H]2C)CC[C@H]([C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](C(O)=O)C)OC)C)O5)C)O)C)O1","C36H62O11",NA,NA,"GAOZTHIDHYLHMS-KEOBGNEYSA-N",NA,NA,NA,"Monensin_50eV%%CCMSLIB00005723247","2","6024431.930046",NA,NA,NA,NA,NA,NA,NA,47957,"GNPS","Drug",65,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",670.4291888333
"328.1543","N/A","Positive","[M+H]+","1","UZHSEJADLWPNLE","Oc1ccc2CC3N(CC=C)CC[C@]4(C5Oc1c24)[C@@]3(O)CCC5=O","C19H21NO4",NA,NA,"UZHSEJADLWPNLE-SJROMKODSA-N",NA,NA,NA,"MLS000736771-01!Naloxone%%CCMSLIB00000084852","2","278852",NA,NA,NA,NA,NA,NA,NA,46283,"GNPS","Drug",184,"consensus","Benzenoids","Phenanthrenes and derivatives","",327.1470341677
"154.0863","N/A","Positive","[M+Na]+","1","QHGUCRYDKWKLMG","NC[C@H](O)C1=CC=C(O)C=C1","C8H11NO2",NA,NA,"QHGUCRYDKWKLMG-QMMMGPOBSA-N",NA,NA,NA,"P-OCTOPAMINE%%CCMSLIB00005463963","2","87430.090944",NA,NA,NA,NA,NA,NA,NA,28609,"GNPS","Drug",27,"consensus","Benzenoids","Phenols","1-hydroxy-2-unsubstituted benzenoids",153.0789546025
"914.5624","N/A","Positive","[M+Na]+","1","QFJCIRLUMZQUOT","O=C1OC(CC(=O)C(C=C(C)C(O)C(OC)C(=O)C(C)CC(C=CC=CC=C(C)C(OC)CC2OC(O)(C(=O)C(=O)N3CCCCC13)C(C)CC2)C)C)C(C)CC4CCC(O)C(OC)C4","C51H79NO13",NA,NA,"QFJCIRLUMZQUOT-HPLJOQBZSA-N",NA,NA,NA,"SIROLIMUS","2","236.179177",NA,NA,NA,NA,NA,NA,NA,13302,"MASSBANK_MONA","Drug",61,"consensus","Phenylpropanoids and polyketides","Macrolide lactams","",913.5551176284
"300.1958","N/A","Positive","[M+H]+","1","PTGXAUBQBSGPKF","CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1","C19H25NO2",NA,NA,"PTGXAUBQBSGPKF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755074","2","961244581.4375",NA,NA,NA,NA,NA,NA,NA,37669,"GNPS","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",299.1885050519
"267.1856","N/A","Positive","[M+H]+","1","UVKZSORBKUEBAZ","CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1","C18H22N2",NA,NA,"UVKZSORBKUEBAZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755073","2","22582632.798828",NA,NA,NA,NA,NA,NA,NA,37668,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",266.1782747166
"296.1467","N/A","Positive","[M+H]+","1","PHTUQLWOUWZIMZ","CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31","C19H21NS",NA,NA,"PHTUQLWOUWZIMZ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755102","2","54082988.105468",NA,NA,NA,NA,NA,NA,NA,37694,"GNPS","Drug",26,"consensus","Organoheterocyclic compounds","Benzothiepins","Dibenzothiepins",295.1394463693
"428.2366","N/A","Positive","[M+H]+","1","MSYUMPGNGDNTIQ","CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2=CC=CC=C12","C24H33N3O2S",NA,NA,"MSYUMPGNGDNTIQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755103","2","801325468",NA,NA,NA,NA,NA,NA,NA,37695,"GNPS","Drug",18,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",427.2293240091
"182.1176","N/A","Positive","[M+H]+","1","SQVIAVUSQAWMKL","CCNCC(O)c1cccc(O)c1","C10H15NO2",NA,NA,"SQVIAVUSQAWMKL-UHFFFAOYSA-N",NA,NA,NA,"MLS000881153-01!%%CCMSLIB00000084966","2","11096",NA,NA,NA,NA,NA,NA,NA,46312,"GNPS","Drug",47,"consensus","Benzenoids","Phenols","1-hydroxy-4-unsubstituted benzenoids",181.1102547309
"383.0497","N/A","Positive","[M+H]+","1","SMNOERSLNYGGOU","CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O","C13H19ClN2O5S2",NA,NA,"SMNOERSLNYGGOU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755101","2","708687.703244",NA,NA,NA,NA,NA,NA,NA,37693,"GNPS","Drug",34,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",382.0423668208
"291.0468","N/A","Positive","[M+H]+","1","HMHVCUVYZFYAJI","C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)S(=O)(=O)N","C10H14N2O4S2",NA,NA,"HMHVCUVYZFYAJI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:%%CCMSLIB00005755104","2","360897.299195",NA,NA,NA,NA,NA,NA,NA,37696,"GNPS","Drug",27,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",290.0394743282
"175.1441","N/A","Positive","[M+H]+","1","XXEWFEBMSGLYBY","O=C(O)C(N)CCCCN(C)C","C8H18N2O2",NA,NA,"XXEWFEBMSGLYBY-ZETCQYMHSA-N",NA,NA,NA,"N,N-Dimethyl-lysine; LC-tDDA; CE40","2","291.89342",NA,NA,NA,NA,NA,NA,NA,16975,"MASSBANK_MONA","Drug",17,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",174.1368038324
"216.0631","N/A","Positive","[M+Na]+","1","JZNWSCPGTDBMEW","O=P(O)(OCCN)OCC(O)CO","C5H14NO6P",NA,NA,"JZNWSCPGTDBMEW-UHFFFAOYSA-N",NA,NA,NA,"sn-glycerol-3-phosphoethanolamine","2","144.316547",NA,NA,NA,NA,NA,NA,NA,14739,"MASSBANK_MONA","Drug",14,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphoethanolamines",215.0558496972
"411.3985","N/A","Positive","[M+H]+","1","YYGNTYWPHWGJRM","CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C","C30H50",NA,NA,"YYGNTYWPHWGJRM-LIPVTOFQSA-N",NA,NA,NA,"HMDB:HMDB00256-442%%CCMSLIB00000426388","2","912.934",NA,NA,NA,NA,NA,NA,NA,43849,"GNPS","Drug",24,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",410.391227605
"631.3629","N/A","Positive","[M+H]+","1","UYRDHEJRPVSJFM","C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O","C39H50O7",NA,NA,"UYRDHEJRPVSJFM-IVJBXZNBSA-N",NA,NA,NA,"Massbank:MSJ00161%%CCMSLIB00005777359","2","14939",NA,NA,NA,NA,NA,NA,NA,42696,"GNPS","Drug",48,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene lactones",630.3556299597
"431.3884","N/A","Positive","[M+H]+","1","GVJHHUAWPYXKBD","CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O","C29H50O2",NA,NA,"GVJHHUAWPYXKBD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS001806%%CCMSLIB00000212398","2","2532",NA,NA,NA,NA,NA,NA,NA,46727,"GNPS","Drug",16,"consensus","Lipids and lipid-like molecules","Prenol lipids","Quinone and hydroquinone lipids",430.3810568492
"337.1309","N/A","Positive","[M+H]+","1","YBHILYKTIRIUTE","COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3","C20H18NO4",NA,NA,"YBHILYKTIRIUTE-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB03409-2291%%CCMSLIB00000426293","2","371.986",NA,NA,NA,NA,NA,NA,NA,43803,"GNPS","Drug",6,"consensus","Alkaloids and derivatives","Protoberberine alkaloids and derivatives","",336.1235590714
"319.0965","N/A","Positive","[M+H]+","1","KJFMBFZCATUALV","Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4","C20H14O4",NA,NA,"KJFMBFZCATUALV-UHFFFAOYSA-N",NA,NA,NA,"MLS001148397-01!PHENOLPHTHALEIN77-09-8%%CCMSLIB00000085119","2","263072",NA,NA,NA,NA,NA,NA,NA,46360,"GNPS","Drug",164,"consensus","Organoheterocyclic compounds","Benzofurans","Benzofuranones",318.0891849378
"404.1623","N/A","Positive","[M+H]+","1","RDJQCOBTKKAQAH","CCOC(=O)COC1=CC2=C(CCC(C2)NCC(O)C2=CC(Cl)=CC=C2)C=C1","C22H26ClNO4",NA,NA,"RDJQCOBTKKAQAH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU024303%%CCMSLIB00005767090","2","28466826.402345",NA,NA,NA,NA,NA,NA,NA,39865,"GNPS","Drug",39,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxyacetic acid derivatives",403.1550120382
"422.2074","N/A","Positive","[M+H]+","1","YYJNOYZRYGDPNH","CN1N=C(C)C(C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1","C24H27N3O4",NA,NA,"YYJNOYZRYGDPNH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU025406%%CCMSLIB00005762476","2","17212540.766353",NA,NA,NA,NA,NA,NA,NA,39177,"GNPS","Drug",182,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",421.2001323707
"521.0505","N/A","Positive","[M+H]+","1","HMXDWDSNPRNUKI","CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1","C23H23BrCl2N4O",NA,NA,"HMXDWDSNPRNUKI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU026805%%CCMSLIB00005766875","2","14657163.622554",NA,NA,NA,NA,NA,NA,NA,39838,"GNPS","Drug",199,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",520.0432054012
"437.2334","N/A","Positive","[M+H]+","1","POPFMWWJOGLOIF","CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","C24H33FO6",NA,NA,"POPFMWWJOGLOIF-XWCQMRHXSA-N",NA,NA,NA,"MLS001148136-01!%%CCMSLIB00000085404","2","632908",NA,NA,NA,NA,NA,NA,NA,46455,"GNPS","Drug",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",436.2260929919
"312.1376","N/A","Positive","[M+H]+","1","OUDSBRTVNLOZBN","Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2","C14H21N3O3S",NA,NA,"OUDSBRTVNLOZBN-UHFFFAOYSA-N",NA,NA,NA,"MLS001076161-01!1156-19-0%%CCMSLIB00000085138","2","97404",NA,NA,NA,NA,NA,NA,NA,46367,"GNPS","Drug",116,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",311.130338246
"417.1827","N/A","Positive","[M+H]+","1","UWFYSQMTEOIJJG","CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C","C24H29ClO4",NA,NA,"UWFYSQMTEOIJJG-FDTZYFLXSA-N",NA,NA,NA,"MLS000859908-01!Cyproterone%%CCMSLIB00000085063","2","1022680",NA,NA,NA,NA,NA,NA,NA,46344,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",416.1754131293
"397.2373","N/A","Positive","[M+H]+","1","UDKABVSQKJNZBH","CC(=O)O[C@]1(C(=O)C)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C","C25H32O4",NA,NA,"UDKABVSQKJNZBH-DWNQPYOZSA-N",NA,NA,NA,"MLS001332590-01!Melengestrol%%CCMSLIB00000085529","2","1717820",NA,NA,NA,NA,NA,NA,NA,46497,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",396.2300355156
"403.1751","N/A","Positive","[M+H]+","1","HBBVCKCCQCQCTJ","CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(=O)O)cc2)C(=O)C","C22H26O7",NA,NA,"HBBVCKCCQCQCTJ-UHFFFAOYSA-N",NA,NA,NA,"""MLS002172459-01!L-165,04179558-09-1""%%CCMSLIB00000085479","2","916532",NA,NA,NA,NA,NA,NA,NA,46478,"GNPS","Drug",184,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",402.1678291893
"360.0373","N/A","Positive","[M+H]+","1","QZXATCCPQKOEIH","COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F","C12H8F3N5O3S",NA,NA,"QZXATCCPQKOEIH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU038603%%CCMSLIB00005766298","2","7044787.298826",NA,NA,NA,NA,NA,NA,NA,39759,"GNPS","Drug",27,"consensus","Benzenoids","Benzene and substituted derivatives","Sulfanilides",359.0299704391
"630.1671","N/A","Positive","[M+H]+","1","NJXZWIIMWNEOGJ","COC1=CC(OC)=C(C=C1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(C2=CC(Cl)=CC=C12)C1=CC=CC=C1OC","C30H32ClN3O8S",NA,NA,"NJXZWIIMWNEOGJ-WEWKHQNJSA-N",NA,NA,NA,"Massbank:LU039102%%CCMSLIB00005767010","2","15131489.819337",NA,NA,NA,NA,NA,NA,NA,39855,"GNPS","Drug",27,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",629.1598394196
"301.0754","N/A","Positive","[M+H]+","1","NHZLNPMOSADWGC","NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1","C14H12N4O2S",NA,NA,"NHZLNPMOSADWGC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU041202%%CCMSLIB00005767057","2","8705106.583498",NA,NA,NA,NA,NA,NA,NA,39861,"GNPS","Drug",21,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",300.0680723402
"480.2129","N/A","Positive","[M+H]+","1","ZBBHBTPTTSWHBA","COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1","C26H29N3O6",NA,NA,"ZBBHBTPTTSWHBA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU044204%%CCMSLIB00005766530","2","28784363.812504",NA,NA,NA,NA,NA,NA,NA,39788,"GNPS","Drug",143,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",479.2056116791
"381.1784","N/A","Positive","[M+H]+","1","ZIWFCOIGUNPHPM","COC1=C(CN[C@H]2CCCN[C@H]2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1","C20H23F3N2O2",NA,NA,"ZIWFCOIGUNPHPM-HKUYNNGSSA-N",NA,NA,NA,"Massbank:LU044302%%CCMSLIB00005764663","2","59454583.617187",NA,NA,NA,NA,NA,NA,NA,39497,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",380.1711385929
"239.1543","N/A","Positive","[M+H]+","1","XXPANQJNYNUNES","CN1CC(C2=CC=CC=C2)C2=CC=CC(N)=C2C1","C16H18N2",NA,NA,"XXPANQJNYNUNES-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU045506%%CCMSLIB00005767139","2","14787385.779298",NA,NA,NA,NA,NA,NA,NA,39873,"GNPS","Drug",80,"consensus","Organoheterocyclic compounds","Tetrahydroisoquinolines","4-phenyltetrahydroisoquinolines",238.1469745882
"236.074","N/A","Positive","[M+H]+","1","GYSSRZJIHXQEHQ","CC1=C(SCCO1)C(=O)Nc2ccccc2","C12H13NO2S",NA,NA,"GYSSRZJIHXQEHQ-UHFFFAOYSA-N",NA,NA,NA,"""MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4""%%CCMSLIB00000084821","2","35452",NA,NA,NA,NA,NA,NA,NA,46274,"GNPS","Drug",122,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",235.0666753567
"270.1237","N/A","Positive","[M+H]+","1","CEQFOVLGLXCDCX","CN(C)C1=CC=C(C=C1)\N=N\C1=C(C=CC=C1)C(O)=O","C15H15N3O2",NA,NA,"CEQFOVLGLXCDCX-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU050201%%CCMSLIB00005766713","2","20898617.807615",NA,NA,NA,NA,NA,NA,NA,39815,"GNPS","Drug",12,"consensus","Organoheterocyclic compounds","Azobenzenes","",269.1164027413
"318.1125","N/A","Positive","[M+H]+","1","SJDACOMXKWHBOW","OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1","C20H15NO3",NA,NA,"SJDACOMXKWHBOW-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU062503%%CCMSLIB00005764642","2","2509974.031738",NA,NA,NA,NA,NA,NA,NA,39492,"GNPS","Drug",11,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",317.105169353
"456.0932","N/A","Positive","[M+H]+","1","KAJJGOCSAXKXBD","OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1","C20H17ClF3N3O4",NA,NA,"KAJJGOCSAXKXBD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU063202%%CCMSLIB00005765000","2","4806120.30664",NA,NA,NA,NA,NA,NA,NA,39553,"GNPS","Drug",5,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylureas",455.0859443597
"381.0323","N/A","Positive","[M+H]+","1","LEZWWPYKPKIXLL","ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1","C18H15Cl3N2O",NA,NA,"LEZWWPYKPKIXLL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU064604%%CCMSLIB00005766704","2","24079113.873046",NA,NA,NA,NA,NA,NA,NA,39814,"GNPS","Drug",13,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",380.024972244
"429.2999","N/A","Positive","[M+H]+","1","DOMWKUIIPQCAJU","CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C","C27H40O4",NA,NA,"DOMWKUIIPQCAJU-LJHIYBGHSA-N",NA,NA,NA,"MLS001148643-01!17ALPHA-HYDROXYPROGESTERONE%%CCMSLIB00000085120","2","697692",NA,NA,NA,NA,NA,NA,NA,46361,"GNPS","Drug",195,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",428.2926357724
"351.1955","N/A","Positive","[M+H]+","1","SBNFWQZLDJGRLK","CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C","C23H26O3",NA,NA,"SBNFWQZLDJGRLK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU067206%%CCMSLIB00005766874","2","52587.500245",NA,NA,NA,NA,NA,NA,NA,39837,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",350.1881707009
"326.028","N/A","Positive","[M+H]+","1","JISACBWYRJHSMG","COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N(C)C","C10H16NO5PS2",NA,NA,"JISACBWYRJHSMG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU068201%%CCMSLIB00005763795","2","42826.899659",NA,NA,NA,NA,NA,NA,NA,39369,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic thiophosphoric acids and derivatives","Thiophosphoric acid esters",325.0207265193
"271.1111","N/A","Positive","[M+H]+","1","JLRGJRBPOGGCBT","CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1","C12H18N2O3S",NA,NA,"JLRGJRBPOGGCBT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU069304%%CCMSLIB00005766550","2","2944125.160159",NA,NA,NA,NA,NA,NA,NA,39791,"GNPS","Drug",16,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",270.1037891445
"272.1063","N/A","Positive","[M+H]+","1","VDTNNGKXZGSZIP","CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1","C11H17N3O3S",NA,NA,"VDTNNGKXZGSZIP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU069804%%CCMSLIB00005765279","2","2639893.751954",NA,NA,NA,NA,NA,NA,NA,39600,"GNPS","Drug",28,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",271.0990381176
"442.1683","N/A","Positive","[M+H]+","1","GXPHKUHSUJUWKP","CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C","C24H27NO5S",NA,NA,"GXPHKUHSUJUWKP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU070105%%CCMSLIB00005764333","2","333273.499511",NA,NA,NA,NA,NA,NA,NA,39453,"GNPS","Drug",30,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",441.1609696724
"187.0536","N/A","Positive","[M+H]+","1","CFOYWRHIYXMDOT","C1N(C(N(C=1)C)=S)C(=O)OCC","C7H10N2O2S",NA,NA,"CFOYWRHIYXMDOT-UHFFFAOYSA-N",NA,NA,NA,"Carbimazole%%CCMSLIB00000078639","2","66148",NA,NA,NA,NA,NA,NA,NA,45940,"GNPS","Drug",87,"consensus","Organoheterocyclic compounds","Azoles","Imidazoles",186.0462742656
"330.2064","N/A","Positive","[M+H]+","1","KVJXBPDAXMEYOA","C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O","C20H27NO3",NA,NA,"KVJXBPDAXMEYOA-CXANFOAXSA-N",NA,NA,NA,"Trilostane","2","2740",NA,NA,NA,NA,NA,NA,NA,24784,"MASSBANK_EU","Drug",115,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",329.1990697382
"224.1281","N/A","Positive","[M+H]+","1","LIAWQASKBFCRNR","CCOC1=CC=C(NC(=O)CC(C)O)C=C1","C12H17NO3",NA,NA,"LIAWQASKBFCRNR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU077002%%CCMSLIB00005766017","2","8385834.273437",NA,NA,NA,NA,NA,NA,NA,39712,"GNPS","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",223.1208194172
"215.0485","N/A","Positive","[M+H]+","1","SKIVFJLNDNKQPD","CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1","C8H10N2O3S",NA,NA,"SKIVFJLNDNKQPD-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU077602%%CCMSLIB00005766862","2","34124.300048",NA,NA,NA,NA,NA,NA,NA,39836,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",214.0411888877
"229.0859","N/A","Positive","[M+H]+","1","MOZDKDIOPSPTBH","OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1","C14H12O3",NA,NA,"MOZDKDIOPSPTBH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU078001%%CCMSLIB00005764782","2","2193863.831299",NA,NA,NA,NA,NA,NA,NA,39520,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",228.0786202515
"333.0757","N/A","Positive","[M+H]+","1","GNBHRKFJIUUOQI","OC1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(O)C=C1","C20H12O5",NA,NA,"GNBHRKFJIUUOQI-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU078804%%CCMSLIB00005766990","2","13906087.885741",NA,NA,NA,NA,NA,NA,NA,39849,"GNPS","Drug",90,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",332.0684494957
"271.1693","N/A","Positive","[M+H]+","1","PBBGSZCBWVPOOL","CC[C@@H]([C@@H](CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1","C18H22O2",NA,NA,"PBBGSZCBWVPOOL-HDICACEKSA-N",NA,NA,NA,"Massbank:LU082603%%CCMSLIB00005767080","2","8102193.629872",NA,NA,NA,NA,NA,NA,NA,39864,"GNPS","Drug",125,"consensus","Phenylpropanoids and polyketides","Stilbenes","",270.1619559504
"233.0921","N/A","Positive","[M+H]+","1","MHWLWQUZZRMNGJ","CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12","C12H12N2O3",NA,NA,"MHWLWQUZZRMNGJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001148578-01!389-08-2%%CCMSLIB00000084757","2","16956",NA,NA,NA,NA,NA,NA,NA,46251,"GNPS","Drug",74,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Naphthyridines",232.0847682619
"374.2126","N/A","Positive","[M+H]+","1","HXTGXYRHXAGCFP","COC1=C(OC)C(=CC=C1)[C@H](O)C1CCN(CCC2=CC=C(F)C=C2)CC1","C22H28FNO3",NA,NA,"HXTGXYRHXAGCFP-OAQYLSRUSA-N",NA,NA,NA,"Massbank:LU089302%%CCMSLIB00005766223","2","37867275.587892",NA,NA,NA,NA,NA,NA,NA,39748,"GNPS","Drug",26,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",373.2052979703
"325.1217","N/A","Positive","[M+H]+","1","VGZSUPCWNCWDAN","CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1","C15H20N2O4S",NA,NA,"VGZSUPCWNCWDAN-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU089401%%CCMSLIB00005766882","2","426682.111937",NA,NA,NA,NA,NA,NA,NA,39841,"GNPS","Drug",16,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",324.1143538308
"204.1019","N/A","Positive","[M+H]+","1","JTEDVYBZBROSJT","OC(=O)CCCC1=CNC2=CC=CC=C12","C12H13NO2",NA,NA,"JTEDVYBZBROSJT-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02096-2000%%CCMSLIB00000426980","2","288.768",NA,NA,NA,NA,NA,NA,NA,44114,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",203.0946046667
"153.0481","N/A","Positive","[M+H]+","1","FULZLIGZKMKICU","NC(=S)NC1=CC=CC=C1","C7H8N2S",NA,NA,"FULZLIGZKMKICU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU093502%%CCMSLIB00005766173","2","1576942.824219",NA,NA,NA,NA,NA,NA,NA,39740,"GNPS","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","N-phenylthioureas",152.0407949572
"146.06","N/A","Positive","[M+H]+","1","MCJGNVYPOGVAJF","OC1=CC=CC2=CC=CN=C12","C9H7NO",NA,NA,"MCJGNVYPOGVAJF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU099404%%CCMSLIB00005766129","2","201796.107422",NA,NA,NA,NA,NA,NA,NA,39735,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","8-hydroxyquinolines",145.052739852
"278.2115","N/A","Positive","[M+H]+","1","WYWZRNAHINYAEF","CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C","C17H27NO2",NA,NA,"WYWZRNAHINYAEF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU101703%%CCMSLIB00005765720","2","39696229.917969",NA,NA,NA,NA,NA,NA,NA,39663,"GNPS","Drug",13,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",277.2041551161
"167.0637","N/A","Positive","[M+H]+","1","AEOCXXJPGCBFJA","CCC1=NC=CC(=C1)C(N)=S","C8H10N2S",NA,NA,"AEOCXXJPGCBFJA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU104506%%CCMSLIB00005765649","2","7170848.546142",NA,NA,NA,NA,NA,NA,NA,39654,"GNPS","Drug",29,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","",166.0564450214
"250.0863","N/A","Positive","[M+H]+","1","YTRMTPPVNRALON","OC(=O)c1cc(nc2ccccc12)c3ccccc3","C16H11NO2",NA,NA,"YTRMTPPVNRALON-UHFFFAOYSA-N",NA,NA,NA,"MLS001074296-01!2-Phenyl-4-quinolinecarboxylic%%CCMSLIB00000085173","2","1747460",NA,NA,NA,NA,NA,NA,NA,46377,"GNPS","Drug",180,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Phenylquinolines",249.0789546025
"439.1864","N/A","Positive","[M+H]+","1","ONWXNHPOAGOMTG","CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1","C24H26N2O6",NA,NA,"ONWXNHPOAGOMTG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU113506%%CCMSLIB00005767115","2","8174039.79541",NA,NA,NA,NA,NA,NA,NA,39868,"GNPS","Drug",110,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acid esters",438.1790625776
"516.2956","N/A","Positive","[M+H]+","1","ZTWZVMIYIIVABD","COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1","C29H41NO7",NA,NA,"ZTWZVMIYIIVABD-OEMFJLHTSA-N",NA,NA,NA,"Massbank:LU115104%%CCMSLIB00005766995","2","5844564.516846",NA,NA,NA,NA,NA,NA,NA,39851,"GNPS","Drug",57,"consensus","Benzenoids","Indanes","",515.288278676
"233.1285","N/A","Positive","[M+H]+","1","ROBVIMPUHSLWNV","CCC1(CCC(=O)NC1=O)c2ccc(N)cc2","C13H16N2O2",NA,NA,"ROBVIMPUHSLWNV-UHFFFAOYSA-N",NA,NA,NA,"MLS000859924-01!Aminoglutethimide%%CCMSLIB00000086180","2","196736",NA,NA,NA,NA,NA,NA,NA,46675,"GNPS","Drug",155,"consensus","Benzenoids","Benzene and substituted derivatives","Aniline and substituted anilines",232.1211537682
"273.091","N/A","Positive","[M+H]+","1","OUGIDAPQYNCXRA","O=C1C=C(OC2=C1C1=C(C=CC=C1)C=C2)C1=CC=CC=C1","C19H12O2",NA,NA,"OUGIDAPQYNCXRA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU117906%%CCMSLIB00005765370","2","19366713.448735",NA,NA,NA,NA,NA,NA,NA,39612,"GNPS","Drug",52,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",272.0837056294
"230.1176","N/A","Positive","[M+H]+","1","ZWJNEYVWPYIKMB","CC1=C(C)C(C(=O)NC2=CC=CC=C2)=C(C)O1","C14H15NO2",NA,NA,"ZWJNEYVWPYIKMB-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU118506%%CCMSLIB00005766814","2","4892982.622072",NA,NA,NA,NA,NA,NA,NA,39827,"GNPS","Drug",24,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",229.1102547309
"116.0165","N/A","Positive","[M+H]+","1","BEGLCMHJXHIJLR","CN1SC=CC1=O","C4H5NOS",NA,NA,"BEGLCMHJXHIJLR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU122801%%CCMSLIB00005764841","2","5581816.998048",NA,NA,NA,NA,NA,NA,NA,39528,"GNPS","Drug",11,"consensus","Organoheterocyclic compounds","Azoles","Thiazoles",115.0091604778
"578.3225","N/A","Positive","[M+H]+","1","GWNOTCOIYUNTQP","CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2","C33H43N3O6",NA,NA,"GWNOTCOIYUNTQP-FQLXRVMXSA-N",NA,NA,NA,"Massbank:LU123104%%CCMSLIB00005766063","2","13407901.390138",NA,NA,NA,NA,NA,NA,NA,39723,"GNPS","Drug",57,"consensus","Organoheterocyclic compounds","Piperidines","Benzylpiperidines",577.3151621285
"278.0455","N/A","Positive","[M+H]+","1","LMEKQMALGUDUQG","N1=CN=C2C(=C1SC3=C(N=CN3C)[N+](=O)[O-])NC=N2","C9H7N7O2S",NA,NA,"LMEKQMALGUDUQG-UHFFFAOYSA-N",NA,NA,NA,"""Azathioprine%%CCMSLIB00000078255","2","171876",NA,NA,NA,NA,NA,NA,NA,45778,"GNPS","Drug",162,"consensus","Organosulfur compounds","Thioethers","Aryl thioethers",277.0381691953
"212.0917","N/A","Positive","[M+H]+","1","CJCSPKMFHVPWAR","C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O","C10H13NO4",NA,NA,"CJCSPKMFHVPWAR-JTQLQIEISA-N",NA,NA,NA,"""MLS000028644-01!3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE""%%CCMSLIB00000085614","2","21484",NA,NA,NA,NA,NA,NA,NA,46516,"GNPS","Drug",81,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",211.0844339109
"375.1834","N/A","Positive","[M+H]+","1","ZQDWXGKKHFNSQK","OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1","C21H27ClN2O2",NA,NA,"ZQDWXGKKHFNSQK-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU130604%%CCMSLIB00005763595","2","17405059.648437",NA,NA,NA,NA,NA,NA,NA,39341,"GNPS","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",374.1760818313
"389.1263","N/A","Positive","[M+H]+","1","BFUJHVVEMMWLHC","ClC1=CC=C(OCC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1","C20H21ClN2O4",NA,NA,"BFUJHVVEMMWLHC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:LU132405%%CCMSLIB00005765829","2","8004509.917968",NA,NA,NA,NA,NA,NA,NA,39682,"GNPS","Drug",16,"consensus","Organoheterocyclic compounds","Benzodioxoles","",388.1189608829
"433.1792","N/A","Positive","[M+H]+","1","FXKFFTMLFPWYFH","CC(C)[C@H](SC(C)=O)C(=O)N[C@H]1CC2=C(C=CC=C2)[C@H]2CCC[C@H](N2C1=O)C(O)=O","C22H28N2O5S",NA,NA,"FXKFFTMLFPWYFH-RDGPPVDQSA-N",NA,NA,NA,"Massbank:LU133805%%CCMSLIB00005765420","2","8728320.638424",NA,NA,NA,NA,NA,NA,NA,39621,"GNPS","Drug",82,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",432.1718687097
"219.0863","N/A","Positive","[M+NH4]+","1","URAYPUMNDPQOKB","CC(=O)OCC(COC(C)=O)OC(C)=O","C9H14O6",NA,NA,"URAYPUMNDPQOKB-UHFFFAOYSA-N",NA,NA,NA,"Triacetin%%CCMSLIB00000479742","2","89189786.5",NA,NA,NA,NA,NA,NA,NA,28503,"GNPS","Drug",9,"consensus","Lipids and lipid-like molecules","Glycerolipids","Triradylcglycerols",218.079014182
"303.1802","N/A","Positive","[M+NH4]+","1","UYXTWWCETRIEDR","CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC","C15H26O6",NA,NA,"UYXTWWCETRIEDR-UHFFFAOYSA-N",NA,NA,NA,"Tributyrin%%CCMSLIB00000479743","2","5522362127.5",NA,NA,NA,NA,NA,NA,NA,28504,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Glycerolipids","Triradylcglycerols",302.1729145672
"471.368","N/A","Positive","[M+NH4]+","1","VLPFTAMPNXLGLX","CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC","C27H50O6",NA,NA,"VLPFTAMPNXLGLX-UHFFFAOYSA-N",NA,NA,NA,"Glyceryl%%CCMSLIB00000479696","2","12187884220",NA,NA,NA,NA,NA,NA,NA,28475,"GNPS","Drug",20,"consensus","Lipids and lipid-like molecules","Glycerolipids","Triradylcglycerols",470.3607153376
"885.7906","N/A","Positive","[M+NH4]+","1","PHYFQTYBJUILEZ","CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC","C57H104O6",NA,NA,"PHYFQTYBJUILEZ-IUPFWZBJSA-N",NA,NA,NA,"Glyceryl%%CCMSLIB00000479697","2","26632770.886232",NA,NA,NA,NA,NA,NA,NA,28476,"GNPS","Drug",92,"consensus","Lipids and lipid-like molecules","Glycerolipids","Triradylcglycerols",884.783267071
"568.5663","N/A","Positive","[M+K]+","1","KZTJQXAANJHSCE","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O","C36H73NO3",NA,NA,"KZTJQXAANJHSCE-OIDHKYIRSA-N",NA,NA,NA,"C18 Dihydroceramide (d18:0/18:0)","2","112.717781",NA,NA,NA,NA,NA,NA,NA,15999,"MASSBANK_MONA","Drug",16,"consensus","Lipids and lipid-like molecules","Sphingolipids","Ceramides",567.5590212148
"135.0288","N/A","Positive","[M+H]+","1","BJEPYKJPYRNKOW","C(C(C(=O)O)O)C(=O)O","C4H6O5",NA,NA,"BJEPYKJPYRNKOW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS026301%%CCMSLIB00000214053","2","1670",NA,NA,NA,NA,NA,NA,NA,47082,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Beta hydroxy acids and derivatives",134.0214993031
"102.055","N/A","Positive","[M+H]+","1","PAJPWUMXBYXFCZ","C1CC1(C(=O)O)N","C4H7NO2",NA,NA,"PAJPWUMXBYXFCZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS002504%%CCMSLIB00000212433","2","1255",NA,NA,NA,NA,NA,NA,NA,46739,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",101.0476544741
"745.0906","N/A","Positive","[M+H]+","1","XJLXINKUBYWONI","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N","C21H29N7O17P3",NA,NA,"XJLXINKUBYWONI-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS013406%%CCMSLIB00000213001","2","2344",NA,NA,NA,NA,NA,NA,NA,46874,"GNPS","Drug",11,"consensus","Nucleosides, nucleotides, and analogues","(5'->5')-dinucleotides","",744.083253073
"565.083","N/A","Positive","[M+NH4]+","1","YSYKRGRSMLTJNL","CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O","C16H26N2O16P2",NA,NA,"YSYKRGRSMLTJNL-URARBOGNSA-N",NA,NA,NA,"THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE","2","111.719729",NA,NA,NA,NA,NA,NA,NA,16095,"MASSBANK_MONA","Drug",13,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine nucleotide sugars",564.0757318186
"277.0319","N/A","Positive","[M+H]+","1","BIRSGZKFKXLSJQ","C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O","C6H13O10P",NA,NA,"BIRSGZKFKXLSJQ-SQOUGZDYSA-N",NA,NA,NA,"6-PHOSPHOGLUCONIC%%CCMSLIB00005720409","2","6368",NA,NA,NA,NA,NA,NA,NA,28898,"GNPS","Drug",86,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",276.0246091483
"428.0367","N/A","Positive","[M+H]+","1","CIKGWCTVFSRMJU","C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O","C10H15N5O10P2",NA,NA,"CIKGWCTVFSRMJU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS067402%%CCMSLIB00000216890","2","1237",NA,NA,NA,NA,NA,NA,NA,47599,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine deoxyribonucleotides",427.0293907485
"567.0623","N/A","Positive","[M+H]+","1","HSCJRCZFDFQWRP","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O","C15H24N2O17P2",NA,NA,"HSCJRCZFDFQWRP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS072810%%CCMSLIB00000217201","2","2558",NA,NA,NA,NA,NA,NA,NA,47674,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine nucleotide sugars",566.0549963765
"468.9809","N/A","Positive","[M+H]+","1","AHCYMLUZIRLXAA","C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","C9H15N2O14P3",NA,NA,"AHCYMLUZIRLXAA-SHYZEUOFSA-N",NA,NA,NA,"DEOXYURIDINE TRIPHOSPHATE","2","1.36047742059398",NA,NA,NA,NA,NA,NA,NA,17086,"MASSBANK_MONA","Drug",96,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine deoxyribonucleotides",467.9735887313
"185.0811","N/A","Positive","[M+H]+","1","YHHSONZFOIEMCP","C[N+](C)(C)CCOP(=O)(O)O","C5H15NO4P",NA,NA,"YHHSONZFOIEMCP-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS102406%%CCMSLIB00000219384","2","1475",NA,NA,NA,NA,NA,NA,NA,47840,"GNPS","Drug",3,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",184.0738454851
"187.0002","N/A","Positive","[M+H]+","1","OSJPPGNTCRNQQC","C(C(C(=O)O)O)OP(=O)(O)O","C3H7O7P",NA,NA,"OSJPPGNTCRNQQC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS011703%%CCMSLIB00000212892","2","2160",NA,NA,NA,NA,NA,NA,NA,46854,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",185.9929150894
"444.0316","N/A","Positive","[M+H]+","1","QGWNDRXFNXRZMB","NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1","C10H15N5O11P2",NA,NA,"QGWNDRXFNXRZMB-UUOKFMHZSA-N",NA,NA,NA,"HMDB:HMDB01201-1462%%CCMSLIB00000425873","2","145.612",NA,NA,NA,NA,NA,NA,NA,43637,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",443.0243053706
"212.0431","N/A","Positive","[M+H]+","1","DRBBFCLWYRJSJZ","CN(CC(O)=O)C(=N)NP(O)(O)=O","C4H10N3O5P",NA,NA,"DRBBFCLWYRJSJZ-UHFFFAOYSA-N",NA,NA,NA,"CREATINE%%CCMSLIB00005884740","2","100877.328676",NA,NA,NA,NA,NA,NA,NA,45376,"GNPS","Drug",103,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",211.0357829571
"581.0416","N/A","Positive","[M+H]+","1","HDYANYHVCAPMJV","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O","C15H22N2O18P2",NA,NA,"HDYANYHVCAPMJV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS037109%%CCMSLIB00000214909","2","2082",NA,NA,NA,NA,NA,NA,NA,47303,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine nucleotide sugars",580.0342609344
"346.0859","N/A","Positive","[M+H]+","1","HZSAJDVWZRBGIF","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O","C12H18N4O4PS",NA,NA,"HZSAJDVWZRBGIF-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS035106%%CCMSLIB00000214685","2","2561",NA,NA,NA,NA,NA,NA,NA,47251,"GNPS","Drug",9,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",345.078613287
"484.9758","N/A","Positive","[M+H]+","1","PGAVKCOVUIYSFO","C1=CN([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)O)O)C(=O)N=C1O","C9H15N2O15P3",NA,NA,"PGAVKCOVUIYSFO-XVFCMESISA-N",NA,NA,NA,"URIDINE 5'-TRIPHOSPHATE","2","124.737496",NA,NA,NA,NA,NA,NA,NA,16158,"MASSBANK_MONA","Drug",34,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",483.9685033534
"560.0789","N/A","Positive","[M+H]+","1","SRNWOUGRCWSEMX","NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1","C15H23N5O14P2",NA,NA,"SRNWOUGRCWSEMX-UHFFFAOYSA-N",NA,NA,NA,"ADENOSINE%%CCMSLIB00005884746","2","212628.542621",NA,NA,NA,NA,NA,NA,NA,45382,"GNPS","Drug",55,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine nucleotide sugars",559.0716494937
"768.1225","N/A","Positive","[M+H]+","1","RGJOEKWQDUBAIZ","CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O","C21H36N7O16P3S",NA,NA,"RGJOEKWQDUBAIZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS071110%%CCMSLIB00000217116","2","2947",NA,NA,NA,NA,NA,NA,NA,47644,"GNPS","Drug",11,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",767.1151843656
"405.0095","N/A","Positive","[M+H]+","1","XCCTYIAWTASOJW","C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O","C9H14N2O12P2",NA,NA,"XCCTYIAWTASOJW-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS036610%%CCMSLIB00000214838","2","2093",NA,NA,NA,NA,NA,NA,NA,47279,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",404.002172945
"174.055","N/A","Positive","[M+H]+","1","LOAUVZALPPNFOQ","OC(=O)C1=NC2=CC=CC=C2C=C1","C10H7NO2",NA,NA,"LOAUVZALPPNFOQ-UHFFFAOYSA-N",NA,NA,NA,"2-QUINOLINECARBOXYLIC%%CCMSLIB00005883501","2","13171652.190192",NA,NA,NA,NA,NA,NA,NA,44514,"GNPS","Drug",21,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",173.0476544741
"215.139","N/A","Positive","[M+H]+","1","AUTOLBMXDDTRRT","C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O","C10H18N2O3",NA,NA,"AUTOLBMXDDTRRT-JGVFFNPUSA-N",NA,NA,NA,"MLS001066403-01!d-Desthiobiotin%%CCMSLIB00000085248","2","30152",NA,NA,NA,NA,NA,NA,NA,46408,"GNPS","Drug",128,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",214.1317184545
"343.1235","N/A","Positive","[M+H]+","1","CZMRCDWAGMRECN","C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O","C12H22O11",NA,NA,"CZMRCDWAGMRECN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS006008%%CCMSLIB00000212606","2","2094",NA,NA,NA,NA,NA,NA,NA,46798,"GNPS","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",342.1161875493
"94.0651","N/A","Positive","[M+H]+","1","ITQTTZVARXURQS","Cc(c1)cncc1","C6H7N",NA,NA,"ITQTTZVARXURQS-UHFFFAOYSA-N",NA,NA,NA,"3-Methylpyridine; AIF; CE30; MS2Dec","2","419.342042",NA,NA,NA,NA,NA,NA,NA,16336,"MASSBANK_MONA","Drug",11,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Methylpyridines",93.0578252299
"189.087","N/A","Positive","[M+H]+","1","KSMRODHGGIIXDV","NC(=O)CCC(NC(C)=O)C(O)=O","C7H12N2O4",NA,NA,"KSMRODHGGIIXDV-YFKPBYRVSA-N",NA,NA,NA,"N-Acetyl-glutamine; AIF; CE30; MS2Dec","2","154.602789",NA,NA,NA,NA,NA,NA,NA,16361,"MASSBANK_MONA","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",188.079682884
"292.0735","N/A","Positive","[M+H]+","1","ZXVNMYWKKDOREA","CC1=C(C(=O)C2=CC=C(C=C2)Cl)N(C)C(=C1)CC(=O)O","C15H14ClNO3",NA,NA,"ZXVNMYWKKDOREA-UHFFFAOYSA-N",NA,NA,NA,"Zomepirac; AIF; CE30; MS2Dec","2","245.334125",NA,NA,NA,NA,NA,NA,NA,16393,"MASSBANK_MONA","Drug",27,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",291.0661970309
"238.0935","N/A","Positive","[M+H]+","1","LHQIJBMDNUYRAM","C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1","C9H11N5O3",NA,NA,"LHQIJBMDNUYRAM-DZSWIPIPSA-N",NA,NA,NA,"HMDB:HMDB00468-682%%CCMSLIB00000427072","2","1400.602",NA,NA,NA,NA,NA,NA,NA,44152,"GNPS","Drug",37,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Pterins and derivatives",237.0861652454
"177.0506","N/A","Positive","[M+H]+","1","HLKXYZVTANABHZ","C(C(C(=O)O)NC(=O)N)C(=O)O","C5H8N2O5",NA,NA,"HLKXYZVTANABHZ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS104803%%CCMSLIB00000219529","2","2151",NA,NA,NA,NA,NA,NA,NA,47863,"GNPS","Drug",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",176.0432973777
"195.0764","N/A","Positive","[M+H]+","1","HSMNQINEKMPTIC","C1=CC(=CC=C1C(=O)NCC(=O)O)N","C9H10N2O3",NA,NA,"HSMNQINEKMPTIC-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS103204%%CCMSLIB00000219456","2","3444",NA,NA,NA,NA,NA,NA,NA,47847,"GNPS","Drug",15,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",194.0691181977
"104.0706","N/A","Positive","[M+H]+","1","QWCKQJZIFLGMSD","CCC(C(=O)O)N","C4H9NO2",NA,NA,"QWCKQJZIFLGMSD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS097605%%CCMSLIB00000219131","2","1489",NA,NA,NA,NA,NA,NA,NA,47788,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",103.0633045383
"180.1383","N/A","Positive","[M+H]+","1","FMCGSUUBYTWNDP","C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C","C11H17NO",NA,NA,"FMCGSUUBYTWNDP-ONGXEEELSA-N",NA,NA,NA,"N-Methylephedrine; LC-tDDA; CE40","2","486.894911",NA,NA,NA,NA,NA,NA,NA,16797,"MASSBANK_MONA","Drug",28,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",179.130990173
"204.0979","N/A","Positive","[M+H]+","1","PNMUAGGSDZXTHX","C(CC(=N)O)[C@@H](C(=O)O)N=C(CN)O","C7H13N3O4",NA,NA,"PNMUAGGSDZXTHX-BYPYZUCNSA-N",NA,NA,NA,"Glycyl-glutamine; LC-tDDA; CE40","2","172.838759",NA,NA,NA,NA,NA,NA,NA,16881,"MASSBANK_MONA","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",203.0905819213
"166.0863","N/A","Positive","[M+H]+","1","ZMCBYSBVJIMENC","CCOC(=O)c(c1)cc(N)cc1","C9H11NO2",NA,NA,"ZMCBYSBVJIMENC-UHFFFAOYSA-N",NA,NA,NA,"Ethyl 3-aminobenzoate; LC-tDDA; CE40","2","228.329221",NA,NA,NA,NA,NA,NA,NA,16999,"MASSBANK_MONA","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",165.0789546025
"224.0917","N/A","Positive","[M+H]+","1","CAHKINHBCWCHCF","CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O","C11H13NO4",NA,NA,"CAHKINHBCWCHCF-JTQLQIEISA-N",NA,NA,NA,"HMDB:HMDB00866-1222%%CCMSLIB00000426992","2","186.686",NA,NA,NA,NA,NA,NA,NA,44120,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",223.0844339109
"120.0655","N/A","Positive","[M+H]+","1","YQGDEPYYFWUPGO","NCC(O)CC(O)=O","C4H9NO3",NA,NA,"YQGDEPYYFWUPGO-UHFFFAOYSA-N",NA,NA,NA,"4-Amino-3-hydroxybutyric acid; LC-tDDA; CE40","2","220.563435",NA,NA,NA,NA,NA,NA,NA,16983,"MASSBANK_MONA","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",119.0582191604
"254.0884","N/A","Positive","[M+H]+","1","BMQYVXCPAOLZOK","NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1","C9H11N5O4",NA,NA,"BMQYVXCPAOLZOK-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00845-1190%%CCMSLIB00000426711","2","133.872",NA,NA,NA,NA,NA,NA,NA,43992,"GNPS","Drug",4,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Pterins and derivatives",253.0810798675
"218.1135","N/A","Positive","[M+H]+","1","HJCMDXDYPOUFDY","C[C@@H](C(=N[C@@H](CCC(=N)O)C(=O)O)O)N","C8H15N3O4",NA,NA,"HJCMDXDYPOUFDY-WHFBIAKZSA-N",NA,NA,NA,"Alanyl-Glutamine; LC-tDDA; CE40","2","239.855106",NA,NA,NA,NA,NA,NA,NA,16813,"MASSBANK_MONA","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",217.1062319855
"335.106","N/A","Positive","[M+H]+","1","JGSARLDLIJGVTE","[H][C@]12SC(C)([C@H](C(O)=O)N1C([C@H]2NC(Cc3ccccc3)=O)=O)C","C16H18N2O4S",NA,NA,"JGSARLDLIJGVTE-MBNYWOFBSA-N",NA,NA,NA,"Benzylpenicillin_50eV%%CCMSLIB00005723214","2","428854.244628",NA,NA,NA,NA,NA,NA,NA,47936,"GNPS","Drug",121,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",334.0987037666
"182.0482","N/A","Positive","[M+H]+","1","UCUNFLYVYCGDHP","CS(=O)(=O)CCC(C(=O)O)N","C5H11NO4S",NA,NA,"UCUNFLYVYCGDHP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS028207%%CCMSLIB00000214212","2","1257",NA,NA,NA,NA,NA,NA,NA,47123,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",181.0408545367
"138.055","N/A","Positive","[M+H]+","1","SKZKKFZAGNVIMN","NC(=O)C1=CC=CC=C1O","C7H7NO2",NA,NA,"SKZKKFZAGNVIMN-UHFFFAOYSA-N",NA,NA,NA,"SALICYLAMIDE%%CCMSLIB00005884878","2","7608173.35807",NA,NA,NA,NA,NA,NA,NA,45466,"GNPS","Drug",31,"consensus","Benzenoids","Phenols","1-hydroxy-4-unsubstituted benzenoids",137.0476544741
"256.104","N/A","Positive","[M+H]+","1","YQIFAMYNGGOTFB","C1C(=NC2=C(N1)NC(=N)N=C2O)[C@@H]([C@@H](CO)O)O","C9H13N5O4",NA,NA,"YQIFAMYNGGOTFB-XINAWCOVSA-N",NA,NA,NA,"7,8-Dihydroneopterin; LC-tDDA; CE40","2","744.107845",NA,NA,NA,NA,NA,NA,NA,16987,"MASSBANK_MONA","Drug",91,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Pterins and derivatives",255.0967299317
"203.1278","N/A","Positive","[M+H]+","1","CXMXRPHRNRROMY","C(CCCCC(=O)O)CCCC(=O)O","C10H18O4",NA,NA,"CXMXRPHRNRROMY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033908%%CCMSLIB00000214614","2","1683",NA,NA,NA,NA,NA,NA,NA,47229,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",202.1204850662
"149.0808","N/A","Positive","[M+H]+","1","KJTLQQUUPVSXIM","CC(O)(CCO)CC(O)=O","C6H12O4",NA,NA,"KJTLQQUUPVSXIM-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00227-376%%CCMSLIB00000426398","2","283.075",NA,NA,NA,NA,NA,NA,NA,43851,"GNPS","Drug",11,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",148.0735348736
"147.0652","N/A","Positive","[M+H]+","1","WNLRTRBMVRJNCN","OC(=O)CCCCC(O)=O","C6H10O4",NA,NA,"WNLRTRBMVRJNCN-UHFFFAOYSA-N",NA,NA,NA,"ADIPIC%%CCMSLIB00005884860","2","49754.519813",NA,NA,NA,NA,NA,NA,NA,45460,"GNPS","Drug",151,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",146.0578848094
"138.055","N/A","Positive","[M+H]+","1","ALYNCZNDIQEVRV","C1=CC(=CC=C1C(=O)O)N","C7H7NO2",NA,NA,"ALYNCZNDIQEVRV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS010705%%CCMSLIB00000212806","2","2420",NA,NA,NA,NA,NA,NA,NA,46837,"GNPS","Impurity",9,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",137.0476544741
"161.0808","N/A","Positive","[M+H]+","1","WLJVNTCWHIRURA","C(CCC(=O)O)CCC(=O)O","C7H12O4",NA,NA,"WLJVNTCWHIRURA-UHFFFAOYSA-N",NA,NA,NA,"6-CARBOXYHEXANOATE%%CCMSLIB00005883237","2","123798.831935",NA,NA,NA,NA,NA,NA,NA,44392,"GNPS","Drug",79,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",160.0735348736
"492.0081","N/A","Positive","[M+H]+","1","SUYVUBYJARFZHO","NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1","C10H16N5O12P3",NA,NA,"SUYVUBYJARFZHO-RRKCRQDMSA-N",NA,NA,NA,"HMDB:HMDB01532-1629%%CCMSLIB00000425967","2","195.367",NA,NA,NA,NA,NA,NA,NA,43670,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine deoxyribonucleotides",491.0008065348
"231.0264","N/A","Positive","[M+H]+","1","KTVPXOYAKDPRHY","OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O","C5H11O8P",NA,NA,"KTVPXOYAKDPRHY-SOOFDHNKSA-N",NA,NA,NA,"HMDB:HMDB01548-1650%%CCMSLIB00000426756","2","190.79",NA,NA,NA,NA,NA,NA,NA,44018,"GNPS","Drug",5,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",230.0191298399
"483.9918","N/A","Positive","[M+H]+","1","PCDQPRRSZKQHHS","NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O","C9H16N3O14P3",NA,NA,"PCDQPRRSZKQHHS-XVFCMESISA-N",NA,NA,NA,"HMDB:HMDB00082-134%%CCMSLIB00000426612","2","858.621",NA,NA,NA,NA,NA,NA,NA,43947,"GNPS","Drug",13,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",482.9844877686
"173.021","N/A","Positive","[M+H]+","1","AWUCVROLDVIAJX","C(C(COP(=O)(O)O)O)O","C3H9O6P",NA,NA,"AWUCVROLDVIAJX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033503%%CCMSLIB00000214578","2","1646",NA,NA,NA,NA,NA,NA,NA,47219,"GNPS","Drug",4,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphates",172.0136505315
"508.003","N/A","Positive","[M+H]+","1","ZKHQWZAMYRWXGA","Nc(n3)c(n2)c(nc3)n(c2)[C@]([H])(O1)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)1","C10H16N5O13P3",NA,NA,"ZKHQWZAMYRWXGA-KQYNXXCUSA-N",NA,NA,NA,"ADENOSINE TRIPHOSPHATE","2","1.30447092945614",NA,NA,NA,NA,NA,NA,NA,17068,"MASSBANK_MONA","Drug",28,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",506.9957211569
"390.9591","N/A","Positive","[M+H]+","1","PQGCEDQWHSBAJP","C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O","C5H13O14P3",NA,NA,"PQGCEDQWHSBAJP-TXICZTDVSA-N",NA,NA,NA,"PHOSPHORIBOSYL PYROPHOSPHATE","2","3.2566422324279",NA,NA,NA,NA,NA,NA,NA,17077,"MASSBANK_MONA","Drug",102,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",389.9517906567
"590.0895","N/A","Positive","[M+H]+","1","WFPZSXYXPSUOPY","C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O","C16H25N5O15P2",NA,NA,"WFPZSXYXPSUOPY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS016612%%CCMSLIB00000213327","2","2733",NA,NA,NA,NA,NA,NA,NA,46924,"GNPS","Drug",9,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine nucleotide sugars",589.08221418
"195.0863","N/A","Positive","[M+Na]+","1","HOVAGTYPODGVJG","COC1OC(CO)C(O)C(O)C1O","C7H14O6",NA,NA,"HOVAGTYPODGVJG-UHFFFAOYSA-N",NA,NA,NA,"METHYL%%CCMSLIB00005464324","2","2192303.895261",NA,NA,NA,NA,NA,NA,NA,28732,"GNPS","Drug",13,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",194.079014182
"261.037","N/A","Positive","[M+H]+","1","GSXOAOHZAIYLCY","OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O","C6H13O9P",NA,NA,"GSXOAOHZAIYLCY-HSUXUTPPSA-N",NA,NA,NA,"HMDB:HMDB00124-185%%CCMSLIB00000426817","2","858.008",NA,NA,NA,NA,NA,NA,NA,44043,"GNPS","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",260.0296945262
"523.9979","N/A","Positive","[M+H]+","1","XKMLYUALXHKNFT","C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N","C10H16N5O14P3",NA,NA,"XKMLYUALXHKNFT-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS024705%%CCMSLIB00000213903","2","1443",NA,NA,NA,NA,NA,NA,NA,47064,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",522.990635779
"508.003","N/A","Positive","[M+H]+","1","HAAZLUGHYHWQIW","C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N2C=NC3=C2NC(=N)N=C3O)O","C10H16N5O13P3",NA,NA,"HAAZLUGHYHWQIW-KVQBGUIXSA-N",NA,NA,NA,"DGTP","2","1.3366095803372",NA,NA,NA,NA,NA,NA,NA,17114,"MASSBANK_MONA","Drug",72,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine deoxyribonucleotides",506.9957211569
"247.0131","N/A","Positive","[M+H]+","1","NUHSROFQTUXZQQ","C=C(C)CCOP(=O)(O)OP(=O)(O)O","C5H12O7P2",NA,NA,"NUHSROFQTUXZQQ-UHFFFAOYSA-N",NA,NA,NA,"ISOPENTENYL PYROPHOSPHATE","2","1.78412468130869",NA,NA,NA,NA,NA,NA,NA,17131,"MASSBANK_MONA","Drug",99,"consensus","Lipids and lipid-like molecules","Prenol lipids","Isoprenoid phosphates",246.0058017599
"187.0002","N/A","Positive","[M+H]+","1","GXIURPTVHJPJLF","OC[C@H](C(O)=O)OP(O)(O)=O","C3H7O7P",NA,NA,"GXIURPTVHJPJLF-UWTATZPHSA-N",NA,NA,NA,"Massbank:KO003692%%CCMSLIB00000219907","2","490099.5",NA,NA,NA,NA,NA,NA,NA,32377,"GNPS","Drug",12,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",185.9929150894
"436.0728","N/A","Positive","[M+H]+","1","KGFYHTZWPPHNLQ","C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl","C19H18ClN3O5S",NA,NA,"KGFYHTZWPPHNLQ-AWEZNQCLSA-N",NA,NA,NA,"RIVAROXABAN","2","1692",NA,NA,NA,NA,NA,NA,NA,27479,"MASSBANK_EU","Drug",50,"consensus","Organoheterocyclic compounds","Oxazinanes","Morpholines",435.0655451039
"467.2078","N/A","Positive","[M+H]+","1","HKSZLNNOFSGOKW","CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13","C28H26N4O3",NA,NA,"HKSZLNNOFSGOKW-UHFFFAOYSA-N",NA,NA,NA,"Staurosporine%%CCMSLIB00000223876","2","671840",NA,NA,NA,NA,NA,NA,NA,27759,"GNPS","Drug",192,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",466.2004667217
"1111.6384","N/A","Positive","[M+H]+","1","FCFNRCROJUBPLU","CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C","C54H90N6O18",NA,NA,"FCFNRCROJUBPLU-UHFFFAOYSA-N",NA,NA,NA,"Valinomycin%%CCMSLIB00000531483","2","10208962027",NA,NA,NA,NA,NA,NA,NA,44275,"GNPS","Drug",65,"consensus","Organic acids and derivatives","Peptidomimetics","Depsipeptides",1110.631136118
"692.5225","N/A","Positive","[M+H]+","1","SLKDGVPOSSLUAI","[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC","C37H74NO8P",NA,NA,"SLKDGVPOSSLUAI-PGUFJCEWSA-N",NA,NA,NA,"(2-aminoethoxy)[2.3-bis(hexadecanoyloxy)propoxy]phosphinic%%CCMSLIB00005724108","2","55473.489808",NA,NA,NA,NA,NA,NA,NA,47981,"GNPS","Drug",28,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphoethanolamines",691.5151808674
"561.3606","N/A","Positive","[M+H]+","1","UBQYURCVBFRUQT","CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN","C25H48N6O8",NA,NA,"UBQYURCVBFRUQT-UHFFFAOYSA-N",NA,NA,NA,"MLS002702118-01!Deferroxamine%%CCMSLIB00000079678","2","133424",NA,NA,NA,NA,NA,NA,NA,46211,"GNPS","Drug",162,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",560.3533385488
"825.4393","N/A","Positive","[M+H]+","1","YFSXYWAZCKMYJN","CC1C(NC(C(O)=O)CC2=CC(C3=C(O)C=CC(C(N(C(CNC(C(NC(C(N(C(CCCCCCCCC(C)C)=O)C)CO)=O)C)=O)=O)C)C(N1)=O)=C3)=C(O)C=C2)=O","C42H60N6O11",NA,NA,"YFSXYWAZCKMYJN-UHFFFAOYSA-N",NA,NA,NA,"Arylomycin%%CCMSLIB00000075067","2","937.221381",NA,NA,NA,NA,NA,NA,NA,27696,"GNPS","Drug",197,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",824.4319828003
"1448.4375","N/A","Positive","[M+H]+","1","MYPYJXKWCTUITO","C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O","C66H75Cl2N9O24",NA,NA,"MYPYJXKWCTUITO-LYRMYLQWSA-N",NA,NA,NA,"Vancomycin%%CCMSLIB00000075312","2","9661367.046256",NA,NA,NA,NA,NA,NA,NA,27704,"GNPS","Drug",189,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",1447.4301758047
"924.4951","N/A","Positive","[M+H]+","1","APKFDSVGJQXUKY","[C@@H]1([C@H](C)[C@@H]([C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@H]([C@H](C[C@](C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O1)O)O)O)O)O)(O2)O)O)C(O)=O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O)C)O)C","C47H73NO17",NA,NA,"APKFDSVGJQXUKY-HZJABQFESA-N",NA,NA,NA,"Amphotericin%%CCMSLIB00000078219","2","140716",NA,NA,NA,NA,NA,NA,NA,45754,"GNPS","Drug",181,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",923.4878259242
"306.1852","N/A","Positive","[M+H]+","1","USRHYDPUVLEVMC","CN(C)[C@H](C1=CC=CC=C1)CCOC2=C3C(C=CC=C3)=CC=C2","C21H23NO",NA,NA,"USRHYDPUVLEVMC-FQEVSTJZSA-N",NA,NA,NA,"Dapoxetine%%CCMSLIB00000081577","2","5340683",NA,NA,NA,NA,NA,NA,NA,27740,"GNPS","Drug",34,"consensus","Benzenoids","Naphthalenes","",305.1779403656
"428.1565","N/A","Positive","[M+Na]+","1","WBXPDJSOTKVWSJ","O=C1N=C(N)NC2=C1C(CCC3=CC=C(C(N[C@@H](C(O)=O)CCC(O)=O)=O)C=C3)=CN2","C20H21N5O6",NA,NA,"WBXPDJSOTKVWSJ-CYBMUJFWSA-N",NA,NA,NA,"Pemetrexed%%CCMSLIB00000081600","2","18680",NA,NA,NA,NA,NA,NA,NA,27748,"GNPS","Impurity",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",427.1491594327
"393.1733","N/A","Positive","[M+H]+","1","DZZWHBIBMUVIIW","[C@@H]1(N[C@H](CN(C1)C2=C(C3=C(C(=C2F)N)C(C(=CN3C4CC4)C(O)=O)=O)F)C)C","C19H22F2N4O3",NA,NA,"DZZWHBIBMUVIIW-DTORHVGOSA-N",NA,NA,NA,"Sparfloxacin%%CCMSLIB00000078326","2","1225856",NA,NA,NA,NA,NA,NA,NA,45814,"GNPS","Drug",192,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",392.1659729933
"376.1667","N/A","Positive","[M+H]+","1","XUBOMFCQGDBHNK","C1(=C(C=C2C(=C1OC)N(C=C(C2=O)C(O)=O)C3CC3)F)N4CCNC(C4)C","C19H22FN3O4",NA,NA,"XUBOMFCQGDBHNK-UHFFFAOYSA-N",NA,NA,NA,"Gatifloxacin%%CCMSLIB00000078104","2","1073476",NA,NA,NA,NA,NA,NA,NA,45702,"GNPS","Drug",190,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",375.1594104102
"1101.4281","N/A","Positive","[M+H]+","1","AUJXLBOHYWTPFV","C[C@@H]1C(=O)N([C@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C","C51H64N12O12S2",NA,NA,"AUJXLBOHYWTPFV-CVLRASHMSA-N",NA,NA,NA,"Echinomycin%%CCMSLIB00000223878","2","314932",NA,NA,NA,NA,NA,NA,NA,27760,"GNPS","Drug",194,"consensus","Organic acids and derivatives","Peptidomimetics","Depsipeptides",1100.420782962
"524.3711","N/A","Positive","[M+H]+","1","HVAUUPRFYPCOCA","CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)COP(OCC[N+](C)(C)C)([O-])=O","C26H54NO7P",NA,NA,"HVAUUPRFYPCOCA-AREMUKBSSA-N",NA,NA,NA,"PAF%%CCMSLIB00000223997","2","58900",NA,NA,NA,NA,NA,NA,NA,27762,"GNPS","Drug",165,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphocholines",523.3637656033
"284.0989","N/A","Positive","[M+H]+","1","HCAJQHYUCKICQH","C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)N=C(N3)N)NC2=O)CO)O","C10H13N5O5",NA,NA,"HCAJQHYUCKICQH-VPENINKCSA-N",NA,NA,NA,"8-oxo-2'-deoxyguanosine%%CCMSLIB00000424827","2","2202695",NA,NA,NA,NA,NA,NA,NA,27783,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","Purine 2'-deoxyribonucleosides",283.0916445538
"508.2727","N/A","Positive","[M+H]+","1","QXRSDHAAWVKZLJ","C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C","C27H41NO6S",NA,NA,"QXRSDHAAWVKZLJ-PVYNADRNSA-N",NA,NA,NA,"Epothilon%%CCMSLIB00000478581","2","1480355",NA,NA,NA,NA,NA,NA,NA,27785,"GNPS","Drug",195,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","Epothilones and analogues",507.2654347439
"854.1593","N/A","Positive","[M+H]+","1","QHHKKMYHDBRONY","O=C(SCCNC(CCNC(C(C(C)(C)COP(OP(OCC1C(OP(O)(O)=O)C(O)C(N2C(N=CN=C3N)=C3N=C2)O1)(O)=O)(O)=O)O)=O)=O)CC(O)C","C25H42N7O18P3S",NA,NA,"QHHKKMYHDBRONY-UHFFFAOYSA-N",NA,NA,NA,"3-hydroxybutanoyl%%CCMSLIB00000478635","2","871128",NA,NA,NA,NA,NA,NA,NA,27786,"GNPS","Drug",92,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl thioesters",853.1519638024
"852.1436","N/A","Positive","[M+H]+","1","OJFDKHTZOUZBOS","O=C(SCCNC(CCNC(C(C(C)(C)COP(OP(OCC1C(OP(O)(O)=O)C(O)C(N2C(N=CN=C3N)=C3N=C2)O1)(O)=O)(O)=O)O)=O)=O)CC(C)=O","C25H40N7O18P3S",NA,NA,"OJFDKHTZOUZBOS-UHFFFAOYSA-N",NA,NA,NA,"acetoacetyl%%CCMSLIB00000478636","2","533792",NA,NA,NA,NA,NA,NA,NA,27787,"GNPS","Drug",60,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl thioesters",851.1363137382
"978.3208","N/A","Positive","[M+H]+","1","DUAFKXOFBZQTQE","O=C(SCCNC(CCNC(C(C(C)(C)COP(OP(OCC1C(OP(O)(O)=O)C(O)C(N2C(N=CN=C3N)=C3N=C2)O1)(O)=O)(O)=O)O)=O)=O)CCCCCCCCCCCCC","C35H62N7O17P3S",NA,NA,"DUAFKXOFBZQTQE-UHFFFAOYSA-N",NA,NA,NA,"myristoylCoA%%CCMSLIB00000478639","2","37304",NA,NA,NA,NA,NA,NA,NA,27788,"GNPS","Drug",15,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acyl thioesters",977.3135498223
"312.1442","N/A","Positive","[M+H]+","1","VZFRNCSOCOPNDB","CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O","C15H21NO6",NA,NA,"VZFRNCSOCOPNDB-UHFFFAOYSA-N",NA,NA,NA,"Domoic%%CCMSLIB00001023716","2","2185764389",NA,NA,NA,NA,NA,NA,NA,27798,"GNPS","Drug",176,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",311.1368634119
"341.2071","N/A","Positive","[M+H]+","1","ODAIHABQVKJNIY","CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O","C17H28N2O5",NA,NA,"ODAIHABQVKJNIY-PEDHHIEDSA-N",NA,NA,NA,"Perondroprilat%%CCMSLIB00002053742","2","28903045.593159",NA,NA,NA,NA,NA,NA,NA,27800,"GNPS","Drug",199,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",340.1997980197
"293.0979","N/A","Positive","[M+H]+","1","KCXVZYZYPLLWCC","OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O","C10H16N2O8",NA,NA,"KCXVZYZYPLLWCC-UHFFFAOYSA-N",NA,NA,NA,"Spectral%%CCMSLIB00003134529","2","1390286.621829",NA,NA,NA,NA,NA,NA,NA,28515,"GNPS","Drug",42,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Tetracarboxylic acids and derivatives",292.0906415008
"384.1588","N/A","Positive","[M+H]+","1","DMJNNHOOLUXYBV","N12C(C(C1=O)C(C)O)C(C(=C2C(O)=O)SC3CC(NC3)C(=O)N(C)C)C","C17H25N3O5S",NA,NA,"DMJNNHOOLUXYBV-UHFFFAOYSA-N",NA,NA,NA,"Meropenem%%CCMSLIB00000078125","2","112164",NA,NA,NA,NA,NA,NA,NA,45711,"GNPS","Drug",168,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",383.1514676186
"205.1335","N/A","Positive","[M+H]+","1","VTTONGPRPXSUTJ","CN(C)CCC1=CNC2=C1C=C(C=C2)O","C12H16N2O",NA,NA,"VTTONGPRPXSUTJ-UHFFFAOYSA-N",NA,NA,NA,"Bufotenine%%CCMSLIB00005716598","2","286288150",NA,NA,NA,NA,NA,NA,NA,27855,"GNPS","Drug",18,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",204.1262391461
"608.3191","N/A","Positive","[M+H]+","1","MRXDGVXSWIXTQL","N=C(NCC1)N[C@@H]1[C@@H](NC(N[C@@H](CC2=CC=CC=C2)C(O)=O)=O)C(N[C@@H](CC(C)C)C(NC(CC3=CC=CC=C3)C=O)=O)=O","C31H41N7O6",NA,NA,"MRXDGVXSWIXTQL-URAIXLCMSA-N",NA,NA,NA,"Chymostatin%%CCMSLIB00005716840","2","41644",NA,NA,NA,NA,NA,NA,NA,27857,"GNPS","Drug",56,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",607.3118080851
"314.1154","N/A","Positive","[M+H]+","1","NGWSFRIPKNWYAO","CC12C(C(=O)NC1(C(=O)O2)C(C3CCCC=C3)O)CCCl","C15H20ClNO4",NA,NA,"NGWSFRIPKNWYAO-UHFFFAOYSA-N",NA,NA,NA,"Salinosporamide%%CCMSLIB00005721043","2","215475.660799",NA,NA,NA,NA,NA,NA,NA,27884,"GNPS","Drug",140,"consensus","","","",313.1080618456
"805.4733","N/A","Positive","[M+H]+","1","QNDVLZJODHBUFM","CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O","C44H68O13",NA,NA,"QNDVLZJODHBUFM-UHFFFAOYSA-N",NA,NA,NA,"Okadaic%%CCMSLIB00005723378","2","12361739.124021",NA,NA,NA,NA,NA,NA,NA,27891,"GNPS","Drug",45,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",804.4659682701
"287.2006","N/A","Positive","[M+Na]+","1","WJIQCDPCDVWDDE","O=C1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)C=CC(C4)=O","C19H26O2",NA,NA,"WJIQCDPCDVWDDE-WZNAKSSCSA-N",NA,NA,NA,"h_116_1_androstenedione%%CCMSLIB00005723712","2","2329.552629",NA,NA,NA,NA,NA,NA,NA,27896,"GNPS","Drug",99,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",286.1932560788
"289.2162","N/A","Positive","[M+Na]+","1","OKJCFMUGMSVJBG","O[C@@H]1CCC2C3CCC4CC(C=C[C@]4(C)C3CC[C@@]21C)=O","C19H28O2",NA,NA,"OKJCFMUGMSVJBG-GDOWTJEJSA-N",NA,NA,NA,"h_51_boldenone-m%%CCMSLIB00005723930","2","1514.255952",NA,NA,NA,NA,NA,NA,NA,27928,"GNPS","Drug",37,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",288.208906143
"317.2475","N/A","Positive","[M+Na]+","1","IVFYLRMMHVYGJH","O=C1CC[C@@]2(C)C(C[C@H](C)C3C2CC[C@@]4(C)C3CC[C@]4(C)O)=C1","C21H32O2",NA,NA,"IVFYLRMMHVYGJH-JTRUIORZSA-N",NA,NA,NA,"h_68_calusterone%%CCMSLIB00005723725","2","1064.582941",NA,NA,NA,NA,NA,NA,NA,27900,"GNPS","Drug",75,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",316.2402062714
"305.2475","N/A","Positive","[M+Na]+","1","UXYRZJKIQKRJCF","O=C1C[C@H](C)[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4O)C1","C20H32O2",NA,NA,"UXYRZJKIQKRJCF-ZRCUWBMESA-N",NA,NA,NA,"h_31_mesterolone%%CCMSLIB00005723786","2","4219.515124",NA,NA,NA,NA,NA,NA,NA,27902,"GNPS","Drug",117,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",304.2402062714
"303.2319","N/A","Positive","[M+Na]+","1","ANJQEDFWRSLVBR","O=C1C=C(C)[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3CC[C@@H]4O)C1","C20H30O2",NA,NA,"ANJQEDFWRSLVBR-SCWDVOOWSA-N",NA,NA,NA,"h_78_metenolone%%CCMSLIB00005723797","2","2092.643984",NA,NA,NA,NA,NA,NA,NA,27904,"GNPS","Drug",75,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",302.2245562072
"301.2162","N/A","Positive","[M+Na]+","1","XWALNWXLMVGSFR","O=C1C=CC2(C)C(CCC3C2CCC4(C)C3CC[C@]4(O)C)=C1","C20H28O2",NA,NA,"XWALNWXLMVGSFR-NSDIEPNESA-N",NA,NA,NA,"h_43_17_epimethanedienone%%CCMSLIB00005723814","2","4833.75331",NA,NA,NA,NA,NA,NA,NA,27906,"GNPS","Drug",109,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",300.208906143
"303.2319","N/A","Positive","[M+Na]+","1","JRNSSSJKIGAFCT","O=C1C=C[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3CC[C@@]4(O)C)C1","C20H30O2",NA,NA,"JRNSSSJKIGAFCT-SCWDVOOWSA-N",NA,NA,NA,"h_128_methyl_1_testosterone%%CCMSLIB00005723830","2","1361.357825",NA,NA,NA,NA,NA,NA,NA,27908,"GNPS","Impurity",45,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",302.2245562072
"291.1955","N/A","Positive","[M+H]+","1","GXHBCWCMYVTJOW","O[C@H]1CCC2C3CCC4=C(O)C(CCC4C3CC[C@@]21C)=O","C18H26O3",NA,NA,"GXHBCWCMYVTJOW-DNBWYCQVSA-N",NA,NA,NA,"h_92_oxabolone%%CCMSLIB00005723833","2","692187.108635",NA,NA,NA,NA,NA,NA,NA,27909,"GNPS","Drug",196,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",290.1881707009
"313.2162","N/A","Positive","[M+Na]+","1","OXHNQTSIKGHVBH","O=C1CCC2=C3C(C(CC[C@]4(CC)O)[C@]4(CC)C=C3)CCC2=C1","C21H28O2",NA,NA,"OXHNQTSIKGHVBH-JSRAGOMMSA-N",NA,NA,NA,"h_82_tetrahydrogestrinone%%CCMSLIB00005723889","2","4101.962728",NA,NA,NA,NA,NA,NA,NA,27914,"GNPS","Drug",117,"consensus","","","",312.208906143
"291.2319","N/A","Positive","[M+Na]+","1","BTTWKVFKBPAFDK","C[C@]12[C@]([H])([C@@]3(CCC4=C[C@H](O)CC[C@@]4([C@]3(CC2)[H])C)[H])CC[C@@H]1O","C19H30O2",NA,NA,"BTTWKVFKBPAFDK-KYQPOWKGSA-N",NA,NA,NA,"h_282_4_androstene_3a_17b_diol%%CCMSLIB00005723902","2","2572.676825",NA,NA,NA,NA,NA,NA,NA,27920,"GNPS","Impurity",66,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",290.2245562072
"305.2111","N/A","Positive","[M+H]+","1","BQOIJSIMMIDHMO","O[C@H]1CCC2C3CCC4=C(O)C(CC[C@]4(C)C3CC[C@@]21C)=O","C19H28O3",NA,NA,"BQOIJSIMMIDHMO-XRJYYLNASA-N",NA,NA,NA,"h_118_4_hydroxytestosterone%%CCMSLIB00005723904","2","838892.594492",NA,NA,NA,NA,NA,NA,NA,27921,"GNPS","Drug",193,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",304.2038207651
"287.2006","N/A","Positive","[M+Na]+","1","RSIHSRDYCUFFLA","O[C@H]1CCC2C3CCC4=CC(C=C[C@]4(C)C3CC[C@@]21C)=O","C19H26O2",NA,NA,"RSIHSRDYCUFFLA-PPORCNLBSA-N",NA,NA,NA,"h_39_boldenone%%CCMSLIB00005723925","2","1173.185715",NA,NA,NA,NA,NA,NA,NA,27926,"GNPS","Impurity",39,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",286.1932560788
"442.122","N/A","Positive","[M+K]+","1","YVXVTLGIDOACBJ","FC(F)(F)C1=C([N+]([O-])=O)C=CC(NC([C@](O)(C)COC2=CC=C(NC(C)=O)C=C2)=O)=C1","C19H18F3N3O6",NA,NA,"YVXVTLGIDOACBJ-SFHVURJKSA-N",NA,NA,NA,"h_166_andarine_s4%%CCMSLIB00005723960","2","5712.536226",NA,NA,NA,NA,NA,NA,NA,27938,"GNPS","Drug",102,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",441.114745926
"320.1888","N/A","Positive","[M+H]+","1","WHTVZRBIWZFKQO","CC(CCCN(CC)CC)NC1=CC=NC2=CC(Cl)=CC=C12","C18H26ClN3",NA,NA,"WHTVZRBIWZFKQO-UHFFFAOYSA-N",NA,NA,NA,"Chloroquine%%CCMSLIB00005723985","2","7180",NA,NA,NA,NA,NA,NA,NA,27941,"GNPS","Drug",35,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Aminoquinolines and derivatives",319.1815015602
"866.526","N/A","Positive","[M+Na]+","1","DJZCTUVALDDONK","CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O","C46H75NO14",NA,NA,"DJZCTUVALDDONK-UHFFFAOYSA-N",NA,NA,NA,"Concanamycin%%CCMSLIB00005724296","2","23179100",NA,NA,NA,NA,NA,NA,NA,27948,"GNPS","Drug",128,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","",865.5187321221
"229.0495","N/A","Positive","[M+H]+","1","RIUPLDUFZCXCHM","C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O","C13H8O4",NA,NA,"RIUPLDUFZCXCHM-UHFFFAOYSA-N",NA,NA,NA,"Urolithin%%CCMSLIB00005724315","2","466559799.974609",NA,NA,NA,NA,NA,NA,NA,27950,"GNPS","Drug",176,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","",228.0422347452
"273.091","N/A","Positive","[M+H]+","1","VFMMPHCGEFXGIP","C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3","C19H12O2",NA,NA,"VFMMPHCGEFXGIP-UHFFFAOYSA-N",NA,NA,NA,"alpha-naphthoflavone%%CCMSLIB00005724319","2","14914410591.1562",NA,NA,NA,NA,NA,NA,NA,27952,"GNPS","Drug",161,"consensus","Phenylpropanoids and polyketides","Flavonoids","Flavones",272.0837056294
"118.0651","N/A","Positive","[M+H]+","1","SIKJAQJRHWYJAI","N1C=CC2=C1C=CC=C2","C8H7N",NA,NA,"SIKJAQJRHWYJAI-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00738-1048%%CCMSLIB00000426509","2","135.874",NA,NA,NA,NA,NA,NA,NA,43898,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",117.0578252299
"332.9643","N/A","Positive","[M+H]+","1","AFZSMODLJJCVPP","C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3","C14H8N2S4",NA,NA,"AFZSMODLJJCVPP-UHFFFAOYSA-N",NA,NA,NA,"2,2'-Dithiobisbenzothiazole%%CCMSLIB00005724334","2","2302164.722153",NA,NA,NA,NA,NA,NA,NA,27962,"GNPS","Drug",66,"consensus","Organoheterocyclic compounds","Benzothiazoles","",331.9570070272
"625.2127","N/A","Positive","[M+Na]+","1","FBSKJMQYURKNSU","C[C@@H]([C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@H]([C@H](OCCc(cc1)cc(O)c1O)O[C@@H]1CO)O)[C@@H]1OC(/C=C/c(cc1)cc(O)c1O)=O","C29H36O15",NA,NA,"FBSKJMQYURKNSU-UJERWXFOSA-N",NA,NA,NA,"(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl%%CCMSLIB00005724770","2","5797426.168946",NA,NA,NA,NA,NA,NA,NA,27964,"GNPS","Drug",11,"consensus","Phenylpropanoids and polyketides","Cinnamic acids and derivatives","Hydroxycinnamic acids and derivatives",624.2053964871
"793.4171","N/A","Positive","[M+H]+","1","FFRFGVHNKJYNOV","CCC1=CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC","C46H56N4O8",NA,NA,"FFRFGVHNKJYNOV-UHFFFAOYSA-N",NA,NA,NA,"Anhydrovinblastine%%CCMSLIB00005725551","2","304097633.484375",NA,NA,NA,NA,NA,NA,NA,27982,"GNPS","Drug",94,"consensus","Alkaloids and derivatives","Vinca alkaloids","",792.4097907952
"265.1911","N/A","Positive","[M+H]+","1","XVPBINOPNYFXID","[O-][N@+]12CCC[C@@H]3C[N@@]4[C@H](CCCC4=O)[C@H](CCC1)[C@H]23","C15H24N2O2",NA,NA,"XVPBINOPNYFXID-OOKGIHQLSA-N",NA,NA,NA,"NCGC00160338-01!ALLOMATRINE%%CCMSLIB00000078816","2","48444",NA,NA,NA,NA,NA,NA,NA,45956,"GNPS","Drug",169,"consensus","Alkaloids and derivatives","Lupin alkaloids","Matrine alkaloids",264.183754025
"271.0689","N/A","Positive","[M+H]+","1","VHOGYURTWQBHIL","Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F","C12H9F3N2O2",NA,NA,"VHOGYURTWQBHIL-UHFFFAOYSA-N",NA,NA,NA,"MLS001076267-01!75706-12-6%%CCMSLIB00000085264","2","28560",NA,NA,NA,NA,NA,NA,NA,46412,"GNPS","Drug",111,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",270.0615881435
"415.2115","N/A","Positive","[M+H]+","1","JUKPWJGBANNWMW","C1C(C=C2[C@](C1)([C@@]34[C@@]([C@@H](C2)C(OC)=O)([C@]5([C@](C[C@@H]3O4)([C@]6(CC5)CCC(O6)=O)C)[H])[H])C)=O","C24H30O6",NA,NA,"JUKPWJGBANNWMW-RZVCPIHASA-N",NA,NA,NA,"Eplerenone%%CCMSLIB00000078245","2","772940",NA,NA,NA,NA,NA,NA,NA,45772,"GNPS","Impurity",194,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",414.2042146956
"366.0674","N/A","Positive","[M+H]+","1","AQCHWTWZEMGIFD","CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N","C16H16ClN3O3S",NA,NA,"AQCHWTWZEMGIFD-UHFFFAOYSA-N",NA,NA,NA,"MLS002153316-01!Metolazone17560-51-9%%CCMSLIB00000085830","2","603752",NA,NA,NA,NA,NA,NA,NA,46585,"GNPS","Drug",167,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",365.0600657955
"434.2173","N/A","Positive","[M+H]+","1","RTGDFNSFWBGLEC","C12=C(C(=C(C(=C1O)C/C=C(/CCC(OCCN3CCOCC3)=O)C)OC)C)COC2=O","C23H31NO7",NA,NA,"RTGDFNSFWBGLEC-SYZQJQIISA-N",NA,NA,NA,"Mycophenolate%%CCMSLIB00000078167","2","1711660",NA,NA,NA,NA,NA,NA,NA,45725,"GNPS","Drug",171,"consensus","Organoheterocyclic compounds","Isocoumarans","Isobenzofuranones",433.210028355
"266.0983","N/A","Positive","[M+H]+","1","ZSJLQEPLLKMAKR","CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O","C8H15N3O7",NA,NA,"ZSJLQEPLLKMAKR-GKHCUFPYSA-N",NA,NA,NA,"Streptozotocin%%CCMSLIB00000004648","2","384.818864",NA,NA,NA,NA,NA,NA,NA,28133,"GNPS","Drug",14,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",265.0909758518
"247.1441","N/A","Positive","[M+H]+","1","NGHTXZCKLWZPGK","C(N1C(CCC1)=O)C(NC2=C(C=CC=C2C)C)=O","C14H18N2O2",NA,NA,"NGHTXZCKLWZPGK-UHFFFAOYSA-N",NA,NA,NA,"Nefiracetam%%CCMSLIB00000078363","2","30540",NA,NA,NA,NA,NA,NA,NA,45840,"GNPS","Drug",56,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",246.1368038324
"666.312","N/A","Positive","[M+H]+","1","NCXMLFZGDNKEPB","[C@@H]1([C@@H]([C@H](O[C@]([C@@H]1O)(O[C@H]2/C=C/C=C/C=C/C=C/C[C@H](OC(=O)/C=C/[C@@H]3[C@@](C[C@@H](C[C@@]4(C[C@@H]([C@H]([C@@](O4)(C2)[H])C(=O)O)O)O)O)(O3)[H])C)[H])C)O)N","C33H47NO13",NA,NA,"NCXMLFZGDNKEPB-RNAPBSOWSA-N",NA,NA,NA,"Natamycin%%CCMSLIB00000078178","2","120992",NA,NA,NA,NA,NA,NA,NA,45731,"GNPS","Drug",192,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",665.3047166012
"403.2115","N/A","Positive","[M+H]+","1","LRJOMUJRLNCICJ","CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C","C23H30O6",NA,NA,"LRJOMUJRLNCICJ-JZYPGELDSA-N",NA,NA,NA,"MLS001148097-01!PREDNISOLONE%%CCMSLIB00000085174","2","342764",NA,NA,NA,NA,NA,NA,NA,46378,"GNPS","Drug",191,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",402.2042146956
"384.0764","N/A","Positive","[M+H]+","1","RZTAMFZIAATZDJ","C1(=C(NC(=C(C1C2=CC=CC(=C2Cl)Cl)C(OC)=O)C)C)C(OCC)=O","C18H19Cl2NO4",NA,NA,"RZTAMFZIAATZDJ-UHFFFAOYSA-N",NA,NA,NA,"Felodipine%%CCMSLIB00000078328","2","365216",NA,NA,NA,NA,NA,NA,NA,45815,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",383.0690895235
"514.3352","N/A","Positive","[M+H]+","1","GSNHKUDZZFZSJB","C1=CC=CC(=C1)[C@H](CCN2C3CCC2CC(C3)N4C(=NN=C4C(C)C)C)NC(C5CCC(CC5)(F)F)=O","C29H41F2N5O",NA,NA,"GSNHKUDZZFZSJB-ILVMPNSOSA-N",NA,NA,NA,"Maraviroc%%CCMSLIB00000078381","2","290568",NA,NA,NA,NA,NA,NA,NA,45847,"GNPS","Drug",166,"consensus","Alkaloids and derivatives","Tropane alkaloids","",513.3278933642
"877.4593","N/A","Positive","[M+H]+","1","WDZCUPBHRAEYDL","CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(CC5)C6CCCC6)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(O)c4c(O)c3C","C47H64N4O12",NA,NA,"WDZCUPBHRAEYDL-HJTBMZGUSA-N",NA,NA,NA,"RIFAPENTINE%%CCMSLIB00000079273","2","321132",NA,NA,NA,NA,NA,NA,NA,46193,"GNPS","Drug",176,"consensus","Phenylpropanoids and polyketides","Macrolactams","",876.4520495404
"255.1088","N/A","Positive","[M+H]+","1","KSCFJBIXMNOVSH","Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O","C10H14N4O4",NA,NA,"KSCFJBIXMNOVSH-UHFFFAOYSA-N",NA,NA,NA,"""MLS001076466-01!7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE479-18-5""%%CCMSLIB00000084738","2","29008",NA,NA,NA,NA,NA,NA,NA,46245,"GNPS","Drug",103,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",254.1014809586
"247.0725","N/A","Positive","[M+H]+","1","ODKNJVUHOIMIIZ","C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O","C9H11FN2O5",NA,NA,"ODKNJVUHOIMIIZ-RRKCRQDMSA-N",NA,NA,NA,"Floxuridine%%CCMSLIB00000005040","2","582.915082",NA,NA,NA,NA,NA,NA,NA,28252,"GNPS","Drug",8,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides","Pyrimidine 2'-deoxyribonucleosides",246.065175674
"495.2189","N/A","Positive","[M+H]+","1","WJOHZNCJWYWUJD","CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(F)C(O)CC31C","C26H32F2O7",NA,NA,"WJOHZNCJWYWUJD-RHWWYLHMSA-N",NA,NA,NA,"MLS001333220-01!FLUOCINONIDE356-12-7%%CCMSLIB00000084772","2","567840",NA,NA,NA,NA,NA,NA,NA,46257,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",494.2115857819
"350.2478","N/A","Positive","[M+H]+","1","GZOSMCIZMLWJML","C1[C@@H](CC2[C@](C1)([C@]3([C@@](CC=2)([C@]4([C@](CC3)(C(=CC4)C5=CN=CC=C5)C)[H])[H])[H])C)O","C24H31NO",NA,NA,"GZOSMCIZMLWJML-APXSMTNNSA-N",NA,NA,NA,"Abiraterone%%CCMSLIB00000078019","2","1599044",NA,NA,NA,NA,NA,NA,NA,45652,"GNPS","Drug",95,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",349.2405406224
"247.0305","N/A","Positive","[M+H]+","1","COVZYZSDYWQREU","CS(=O)(=O)OCCCCOS(=O)(=O)C","C6H14O6S2",NA,NA,"COVZYZSDYWQREU-UHFFFAOYSA-N",NA,NA,NA,"Busulfan%%CCMSLIB00000005297","2","331.159032",NA,NA,NA,NA,NA,NA,NA,28306,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic sulfonic acids and derivatives","Organosulfonic acids and derivatives",246.023155562
"442.2224","N/A","Positive","[M+H]+","1","FBHSPRKOSMHSIF","C1C(C=C2[C@](C=1)([C@]3([C@@](CC2)([C@]4([C@](C[C@H]3O)([C@@]5([C@@](C4)(OC(=N5)C)[H])C(COC(C)=O)=O)C)[H])[H])[H])C)=O","C25H31NO6",NA,NA,"FBHSPRKOSMHSIF-XSJWMLFPSA-N",NA,NA,NA,"Deflazacort%%CCMSLIB00000078329","2","1707296",NA,NA,NA,NA,NA,NA,NA,45816,"GNPS","Drug",190,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",441.2151137329
"1620.7176","N/A","Positive","[M+H]+","1","DOAKLVKFURWEDJ","CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C","C72H101N17O26",NA,NA,"DOAKLVKFURWEDJ-RWDRXURGSA-N",NA,NA,NA,"Daptomycin%%CCMSLIB00000005337","2","87925.052965",NA,NA,NA,NA,NA,NA,NA,28321,"GNPS","Drug",27,"consensus","Organic acids and derivatives","Peptidomimetics","Depsipeptides",1619.7103425051
"403.2115","N/A","Positive","[M+H]+","1","ITRJWOMZKQRYTA","CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C","C23H30O6",NA,NA,"ITRJWOMZKQRYTA-RFZYENFJSA-N",NA,NA,NA,"MLS000069478-01!CORTISONE%%CCMSLIB00000084813","2","183720",NA,NA,NA,NA,NA,NA,NA,46269,"GNPS","Drug",184,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",402.2042146956
"436.0591","N/A","Positive","[M+H]+","1","WZPBZJONDBGPKJ","C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O","C13H17N5O8S2",NA,NA,"WZPBZJONDBGPKJ-FSPLSTOPSA-N",NA,NA,NA,"MLS002154230-01!Aztreonam78110-38-0%%CCMSLIB00000085510","2","146780",NA,NA,NA,NA,NA,NA,NA,46489,"GNPS","Impurity",172,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",435.0518299285
"260.1645","N/A","Positive","[M+H]+","1","YLXDSYKOBKBWJQ","C1=C2C(=C3C(=C1)CC[C@H]3CCNC(CC)=O)CCO2","C16H21NO2",NA,NA,"YLXDSYKOBKBWJQ-LBPRGKRZSA-N",NA,NA,NA,"Ramelteon%%CCMSLIB00000078074","2","1115392",NA,NA,NA,NA,NA,NA,NA,45682,"GNPS","Impurity",175,"consensus","Benzenoids","Indanes","",259.1572049235
"373.201","N/A","Positive","[M+H]+","1","PIDANAQULIKBQS","C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3C(=O)C[C@@]2([C@]1(C(=O)CO)O)C)C","C22H28O5",NA,NA,"PIDANAQULIKBQS-RNUIGHNZSA-N",NA,NA,NA,"Betapar%%CCMSLIB00000005657","2","4362.520452",NA,NA,NA,NA,NA,NA,NA,28412,"GNPS","Impurity",77,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",372.1936500093
"250.0202","N/A","Positive","[M+H]+","1","QGFORSXNKQLDNO","C1CSC(=O)C1NC(=O)CSCC(=O)O","C8H11NO4S2",NA,NA,"QGFORSXNKQLDNO-UHFFFAOYSA-N",NA,NA,NA,"Erdosteine%%CCMSLIB00000005962","2","10891.13391",NA,NA,NA,NA,NA,NA,NA,28419,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",249.0129252267
"390.1118","N/A","Positive","[M+H]+","1","WDLWHQDACQUCJR","CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O","C18H19N3O5S",NA,NA,"WDLWHQDACQUCJR-UHFFFAOYSA-N",NA,NA,NA,"Cefprozil%%CCMSLIB00000006324","2","3080.947422",NA,NA,NA,NA,NA,NA,NA,28421,"GNPS","Drug",60,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",389.104517426
"236.1757","N/A","Positive","[M+H]+","1","REQCZEXYDRLIBE","CCN(CC)CCNC(=O)C1=CC=C(C=C1)N","C13H21N3O",NA,NA,"REQCZEXYDRLIBE-UHFFFAOYSA-N",NA,NA,NA,"Pronestyl%%CCMSLIB00000077022","2","53828",NA,NA,NA,NA,NA,NA,NA,28425,"GNPS","Drug",66,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",235.1684383118
"591.3891","N/A","Positive","[M+Na]+","1","BBMULGJBVDDDNI","CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O","C34H54O8",NA,NA,"BBMULGJBVDDDNI-UHFFFAOYSA-N",NA,NA,NA,"Lasalocid%%CCMSLIB00005489645","2","509000",NA,NA,NA,NA,NA,NA,NA,44241,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Prenol lipids","Terpene glycosides",590.3818447102
"359.2217","N/A","Positive","[M+NH4]+","1","ORQFDHFZSMXRLM","COC1=CC=C(CC(C)C(C)CC2=CC(OC)=C(OC)C=C2)C=C1OC","C22H30O4",NA,NA,"ORQFDHFZSMXRLM-UHFFFAOYSA-N",NA,NA,NA,"NCGC00384872-01!4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene%%CCMSLIB00005723082","2","2719500",NA,NA,NA,NA,NA,NA,NA,28455,"GNPS","Drug",50,"consensus","Lignans, neolignans and related compounds","Dibenzylbutane lignans","",358.2143854514
"505.2105","N/A","Positive","[M+H]+","1","GHXZTYHSJHQHIJ","Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1","C22H30Cl2N10",NA,NA,"GHXZTYHSJHQHIJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001332387-01!Chlorhexidine55-56-1%%CCMSLIB00000084913","2","234992",NA,NA,NA,NA,NA,NA,NA,46299,"GNPS","Drug",173,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",504.203172435
"210.1349","N/A","Positive","[M+H]+","1","ZFMITUMMTDLWHR","C1CCN(CC1)C2=CC(=[N+](C(=N2)N)[O-])N","C9H15N5O",NA,NA,"ZFMITUMMTDLWHR-UHFFFAOYSA-N",NA,NA,NA,"Minoxidil%%CCMSLIB00000078127","2","200152",NA,NA,NA,NA,NA,NA,NA,45712,"GNPS","Drug",167,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",209.1276361296
"311.1642","N/A","Positive","[M+H]+","1","XNEFYCZVKIDDMS","COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C","C20H22O3",NA,NA,"XNEFYCZVKIDDMS-UHFFFAOYSA-N",NA,NA,NA,"MLS002695918-01!70356-09-1%%CCMSLIB00000085805","2","891096",NA,NA,NA,NA,NA,NA,NA,46580,"GNPS","Drug",153,"consensus","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids","Chalcones and dihydrochalcones",310.1568705725
"282.2791","N/A","Positive","[M+H]+","1","FATBGEAMYMYZAF","CCCCCCCC/C=C\CCCCCCCC(N)=O","C18H35NO",NA,NA,"FATBGEAMYMYZAF-MDZDMXLPSA-N",NA,NA,NA,"Spectral%%CCMSLIB00003139836","2","118669",NA,NA,NA,NA,NA,NA,NA,28526,"GNPS","Drug",187,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty amides",281.2718407508
"123.0804","N/A","Positive","[M+H]+","1","WAPNOHKVXSQRPX","CC(O)C1=CC=CC=C1","C8H10O",NA,NA,"WAPNOHKVXSQRPX-UHFFFAOYSA-N",NA,NA,NA,"1-PHENYLETHANOL%%CCMSLIB00005463542","2","983386.546632",NA,NA,NA,NA,NA,NA,NA,28529,"GNPS","Drug",37,"consensus","Benzenoids","Benzene and substituted derivatives","",122.0731409431
"181.0707","N/A","Positive","[M+H]+","1","LKDRXBCSQODPBY","C1C(C(C(C(O1)(CO)O)O)O)O","C6H12O6",NA,NA,"LKDRXBCSQODPBY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS079507%%CCMSLIB00000217529","2","1646",NA,NA,NA,NA,NA,NA,NA,47731,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",180.0633641178
"151.0601","N/A","Positive","[M+H]+","1","SRBFZHDQGSBBOR","C1C(C(C(C(O1)O)O)O)O","C5H10O5",NA,NA,"SRBFZHDQGSBBOR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS019403%%CCMSLIB00000213550","2","1668",NA,NA,NA,NA,NA,NA,NA,46979,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",150.0527994315
"109.0648","N/A","Positive","[M+H]+","1","WVDDGKGOMKODPV","OCC1=CC=CC=C1","C7H8O",NA,NA,"WVDDGKGOMKODPV-UHFFFAOYSA-N",NA,NA,NA,"BENZYL%%CCMSLIB00005463595","2","687731.577757",NA,NA,NA,NA,NA,NA,NA,28547,"GNPS","Drug",41,"consensus","Benzenoids","Benzene and substituted derivatives","Benzyl alcohols",108.0574908789
"181.0707","N/A","Positive","[M+H]+","1","CDAISMWEOUEBRE","C1(C(C(C(C(C1O)O)O)O)O)O","C6H12O6",NA,NA,"CDAISMWEOUEBRE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS005801%%CCMSLIB00000212602","2","2531",NA,NA,NA,NA,NA,NA,NA,46797,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",180.0633641178
"181.0707","N/A","Positive","[M+H]+","1","RFSUNEUAIZKAJO","C(C1C(C(C(O1)(CO)O)O)O)O","C6H12O6",NA,NA,"RFSUNEUAIZKAJO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS019507%%CCMSLIB00000213554","2","1333",NA,NA,NA,NA,NA,NA,NA,46980,"GNPS","Impurity",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",180.0633641178
"181.0707","N/A","Positive","[M+H]+","1","BJHIKXHVCXFQLS","OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO","C6H12O6",NA,NA,"BJHIKXHVCXFQLS-PQLUHFTBSA-N",NA,NA,NA,"HMDB:HMDB03418-2299%%CCMSLIB00000427254","2","502.767",NA,NA,NA,NA,NA,NA,NA,44226,"GNPS","Drug",9,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",180.0633641178
"151.0601","N/A","Positive","[M+H]+","1","HMFHBZSHGGEWLO","C(C1C(C(C(O1)O)O)O)O","C5H10O5",NA,NA,"HMFHBZSHGGEWLO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS019703%%CCMSLIB00000213561","2","1538",NA,NA,NA,NA,NA,NA,NA,46984,"GNPS","Drug",5,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",150.0527994315
"373.2373","N/A","Positive","[M+H]+","1","VPGRYOFKCNULNK","CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","C23H32O4",NA,NA,"VPGRYOFKCNULNK-ACXQXYJUSA-N",NA,NA,NA,"MLS001074065-01!DEOXYCORTICOSTERONE%%CCMSLIB00000085038","2","298696",NA,NA,NA,NA,NA,NA,NA,46334,"GNPS","Drug",175,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",372.2300355156
"217.1798","N/A","Positive","[M+H]+","1","ZDHCZVWCTKTBRY","OCCCCCCCCCCCC(O)=O","C12H24O3",NA,NA,"ZDHCZVWCTKTBRY-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02059-1974%%CCMSLIB00000426930","2","395.773",NA,NA,NA,NA,NA,NA,NA,44099,"GNPS","Drug",18,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Medium-chain hydroxy acids and derivatives",216.1725206367
"165.0546","N/A","Positive","[M+H]+","1","BTNMPGBKDVTSJY","C1=CC=C(C=C1)CC(=O)C(=O)O","C9H8O3",NA,NA,"BTNMPGBKDVTSJY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS038801%%CCMSLIB00000215040","2","1598",NA,NA,NA,NA,NA,NA,NA,47335,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpyruvic acid derivatives",164.0473201231
"133.0495","N/A","Positive","[M+H]+","1","JFCQEDHGNNZCLN","C(CC(=O)O)CC(=O)O","C5H8O4",NA,NA,"JFCQEDHGNNZCLN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS023402%%CCMSLIB00000213722","2","2331",NA,NA,NA,NA,NA,NA,NA,47020,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Dicarboxylic acids and derivatives",132.0422347452
"173.0444","N/A","Positive","[M+Na]+","1","SLWWJZMPHJJOPH","C1C(C(C(=O)C=C1C(=O)O)O)O","C7H8O5",NA,NA,"SLWWJZMPHJJOPH-UHFFFAOYSA-N",NA,NA,NA,"3-DEHYDROSHIKIMATE%%CCMSLIB00005464155","2","590257.963133",NA,NA,NA,NA,NA,NA,NA,28679,"GNPS","Drug",37,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",172.0371493673
"169.0495","N/A","Positive","[M+H]+","1","CFFZDZCDUFSOFZ","OC(=O)CC1=CC=C(O)C(O)=C1","C8H8O4",NA,NA,"CFFZDZCDUFSOFZ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01336-1521%%CCMSLIB00000427099","2","242.193",NA,NA,NA,NA,NA,NA,NA,44165,"GNPS","Drug",5,"consensus","Benzenoids","Phenols","Benzenediols",168.0422347452
"165.0757","N/A","Positive","[M+H]+","1","VRYALKFFQXWPIH","OC[C@@H](O)[C@@H](O)[C@H](O)CC=O","C6H12O5",NA,NA,"VRYALKFFQXWPIH-PBXRRBTRSA-N",NA,NA,NA,"2-DEOXY-D-GLUCOSE%%CCMSLIB00005883986","2","30612.530029",NA,NA,NA,NA,NA,NA,NA,44904,"GNPS","Drug",56,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty alcohols",164.0684494957
"197.0656","N/A","Positive","[M+H]+","1","RGHNJXZEOKUKBD","OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O","C6H12O7",NA,NA,"RGHNJXZEOKUKBD-SQOUGZDYSA-N",NA,NA,NA,"HMDB:HMDB00625-849%%CCMSLIB00000427161","2","808.121",NA,NA,NA,NA,NA,NA,NA,44186,"GNPS","Drug",28,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",196.0582787399
"195.0499","N/A","Positive","[M+H]+","1","AEMOLEFTQBMNLQ","O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O","C6H10O7",NA,NA,"AEMOLEFTQBMNLQ-DTEWXJGMSA-N",NA,NA,NA,"HMDB:HMDB03402-2278%%CCMSLIB00000425998","2","242.096",NA,NA,NA,NA,NA,NA,NA,43682,"GNPS","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",194.0426286757
"426.0522","N/A","Positive","[M+H]+","1","AYEKOFBPNLCAJY","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O","C12H19N4O7P2S",NA,NA,"AYEKOFBPNLCAJY-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS035206%%CCMSLIB00000214697","2","2047",NA,NA,NA,NA,NA,NA,NA,47256,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",425.0449436954
"444.1626","N/A","Positive","[M+H]+","1","OZRNSSUDZOLUSN","C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O","C19H21N7O6",NA,NA,"OZRNSSUDZOLUSN-LBPRGKRZSA-N",NA,NA,NA,"DIHYDROFOLATE%%CCMSLIB00005720334","2","3408",NA,NA,NA,NA,NA,NA,NA,28845,"GNPS","Impurity",77,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",443.1553074431
"155.0339","N/A","Positive","[M+H]+","1","YQUVCSBJEUQKSH","OC(=O)C1=CC(O)=C(O)C=C1","C7H6O4",NA,NA,"YQUVCSBJEUQKSH-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01856-1723%%CCMSLIB00000426908","2","324.925",NA,NA,NA,NA,NA,NA,NA,44086,"GNPS","Drug",8,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",154.026584681
"119.0339","N/A","Positive","[M+H]+","1","ZIYVHBGGAOATLY","CC(C(O)=O)C(O)=O","C4H6O4",NA,NA,"ZIYVHBGGAOATLY-UHFFFAOYSA-N",NA,NA,NA,"METHYLMALONATE%%CCMSLIB00005883411","2","51833.53885",NA,NA,NA,NA,NA,NA,NA,44461,"GNPS","Drug",141,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Dicarboxylic acids and derivatives",118.026584681
"283.2632","N/A","Positive","[M+H]+","1","ZQPPMHVWECSIRJ","CCCCCCCCC=CCCCCCCCC(=O)O","C18H34O2",NA,NA,"ZQPPMHVWECSIRJ-UHFFFAOYSA-N",NA,NA,NA,"Oleic_acid%%CCMSLIB00000077197","2","200316",NA,NA,NA,NA,NA,NA,NA,44259,"GNPS","Drug",155,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",282.2558563356
"379.2843","N/A","Positive","[M+Na]+","1","QYYDXDSPYPOWRO","C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)CC(O)=O","C23H38O4",NA,NA,"QYYDXDSPYPOWRO-AYTZMJRQSA-N",NA,NA,NA,"""(3R)-3-((3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic%%CCMSLIB00005464706","2","301749",NA,NA,NA,NA,NA,NA,NA,29031,"GNPS","Drug",194,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Bile acids, alcohols and derivatives",378.2769857082
"705.401","N/A","Positive","[M+H]+","1","VCMIRXRRQJNZJT","O=C(OC)[C@@H]1[C@@H](CC2=C3NC4=C2C=CC=C4)N(C)C/C(C1CC3C5=CC(NC6=C7CC[N@@](C8)[C@]9([H])[C@@]6(C(OC)=O)C[C@H]8C[C@@H]9CC)=C7C=C5OC)=C/C","C43H52N4O5",NA,NA,"VCMIRXRRQJNZJT-QPFXSNFMSA-N",NA,NA,NA,"Voacamine%%CCMSLIB00004680080","2","43142.538265",NA,NA,NA,NA,NA,NA,NA,29072,"GNPS","Drug",198,"consensus","Alkaloids and derivatives","Ibogan-type alkaloids","",704.3937468005
"341.0033","N/A","Positive","[M+H]+","1","RNBGYGVWRKECFJ","O[C@H]([C@@H](COP(O)(O)=O)1)[C@H](O)[C@@](O)(COP(O)(O)=O)O1","C6H14O12P2",NA,NA,"RNBGYGVWRKECFJ-ARQDHWQXSA-N",NA,NA,NA,"Massbank:KNA00390%%CCMSLIB00000216429","2","25373.873132",NA,NA,NA,NA,NA,NA,NA,31513,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",339.9960249346
"464.0813","N/A","Positive","[M+H]+","1","OFBHPPMPBOJXRT","O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O","C14H18N5O11P",NA,NA,"OFBHPPMPBOJXRT-DPXQIYNJSA-N",NA,NA,NA,"HMDB:HMDB00536-759%%CCMSLIB00000427204","2","298.278",NA,NA,NA,NA,NA,NA,NA,44203,"GNPS","Drug",15,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",463.0740189569
"291.1299","N/A","Positive","[M+H]+","1","KDZOASGQNOPSCU","C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O","C10H18N4O6",NA,NA,"KDZOASGQNOPSCU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS017304%%CCMSLIB00000213361","2","3279",NA,NA,NA,NA,NA,NA,NA,46936,"GNPS","Drug",10,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",290.1226103312
"226.0935","N/A","Positive","[M+H]+","1","MKUXAQIIEYXACX","Nc1nc(O)c2ncn(COCCO)c2n1","C8H11N5O3",NA,NA,"MKUXAQIIEYXACX-UHFFFAOYSA-N",NA,NA,NA,"MLS000069633-01!Acyclovir59277-89-3%%CCMSLIB00000085123","2","8452",NA,NA,NA,NA,NA,NA,NA,46363,"GNPS","Drug",29,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",225.0861652454
"170.0213","N/A","Positive","[M+H]+","1","LBTABPSJONFLPO","NC(CP(O)(O)=O)C(O)=O","C3H8NO5P",NA,NA,"LBTABPSJONFLPO-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00370-585%%CCMSLIB00000425503","2","207.204",NA,NA,NA,NA,NA,NA,NA,43482,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",169.0139848825
"215.0614","N/A","Positive","[M+H]+","1","JKOQGQFVAUAYPM","NCCCNCCSP(O)(O)=O","C5H15N2O3PS",NA,NA,"JKOQGQFVAUAYPM-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002352%%CCMSLIB00000217196","2","995050.5",NA,NA,NA,NA,NA,NA,NA,31709,"GNPS","Drug",12,"consensus","Organophosphorus compounds","Organothiophosphorus compounds","",214.0540755582
"118.0863","N/A","Positive","[M+H]+","1","GCHPUFAZSONQIV","CCC(C)(N)C(O)=O","C5H11NO2",NA,NA,"GCHPUFAZSONQIV-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002362%%CCMSLIB00000217216","2","792080",NA,NA,NA,NA,NA,NA,NA,31714,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",117.0789546025
"122.0812","N/A","Positive","[M+H]+","1","LENZDBCJOHFCAS","OCC(N)(CO)CO","C4H11NO3",NA,NA,"LENZDBCJOHFCAS-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002372%%CCMSLIB00000217237","2","702971",NA,NA,NA,NA,NA,NA,NA,31719,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",121.0738692246
"586.293","N/A","Positive","[M+H]+","1","LKCWBDHBTVXHDL","NCCC(O)C(=O)NC(C1)C(OC(O3)C(O)C(N)C(O)C(CO)3)C(O)C(OC(O2)C(O)C(O)C(O)C(CN)2)C(N)1","C22H43N5O13",NA,NA,"LKCWBDHBTVXHDL-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002416%%CCMSLIB00000217326","2","767327.5",NA,NA,NA,NA,NA,NA,NA,31738,"GNPS","Drug",9,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",585.2857124936
"121.076","N/A","Positive","[M+H]+","1","PXXJHWLDUBFPOL","C1=CC=C(C=C1)C(=N)N","C7H8N2",NA,NA,"PXXJHWLDUBFPOL-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS017406%%CCMSLIB00000213373","2","2583",NA,NA,NA,NA,NA,NA,NA,46941,"GNPS","Drug",9,"consensus","Benzenoids","Benzene and substituted derivatives","",120.0687242672
"158.14","N/A","Positive","[M+H]+","1","XSEUMFJMFFMCIU","CCCCNC(=N)NC(N)=N","C6H15N5",NA,NA,"XSEUMFJMFFMCIU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002447%%CCMSLIB00000217388","2","28455474",NA,NA,NA,NA,NA,NA,NA,31756,"GNPS","Drug",12,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",157.1327215075
"484.2613","N/A","Positive","[M+H]+","1","SKKLOUVUUNMCJE","NCC(O1)C(O)C(O)C(N)C1OC(C(N)3)C(O)C(C(N)C3)OC([H])(O2)C(O)C(N)C(O)C(CO)2","C18H37N5O10",NA,NA,"SKKLOUVUUNMCJE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002487%%CCMSLIB00000217469","2","7539611.5",NA,NA,NA,NA,NA,NA,NA,31781,"GNPS","Drug",41,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",483.2540184347
"103.0992","N/A","Positive","[M+H]+","1","SXKNCCSPZDCRFD","C[N+](C)(C)CC=O","C5H12NO",NA,NA,"SXKNCCSPZDCRFD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS017603%%CCMSLIB00000213388","2","1793",NA,NA,NA,NA,NA,NA,NA,46947,"GNPS","Drug",3,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",102.0918650125
"148.1206","N/A","Positive","[M+H]+","1","VPJXQGSRWJZDOB","NC(=O)OCC[N+1](C)(C)C","C6H15N2O2",NA,NA,"VPJXQGSRWJZDOB-UHFFFAOYSA-O",NA,NA,NA,"Massbank:KO002571%%CCMSLIB00000217636","2","24306955",NA,NA,NA,NA,NA,NA,NA,31840,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",147.1133287361
"201.9838","N/A","Positive","[M+H]+","1","NOKPBJYHPHHWAN","C(C(C(=O)O)N)SS(=O)(=O)O","C3H7NO5S2",NA,NA,"NOKPBJYHPHHWAN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS099105%%CCMSLIB00000219209","2","2078",NA,NA,NA,NA,NA,NA,NA,47802,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",200.9765397204
"119.0815","N/A","Positive","[M+H]+","1","OGNSCSPNOLGXSM","NCCC(N)C(O)=O","C4H10N2O2",NA,NA,"OGNSCSPNOLGXSM-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02362-2085%%CCMSLIB00000427220","2","232.487",NA,NA,NA,NA,NA,NA,NA,44209,"GNPS","Drug",11,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",118.0742035756
"584.2886","N/A","Positive","[M+H]+","1","ASXBYYWOLISCLQ","NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O)(CO)C(C)2)C(O)1","C21H41N7O12",NA,NA,"ASXBYYWOLISCLQ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO008925%%CCMSLIB00000221167","2","239818.34",NA,NA,NA,NA,NA,NA,NA,32748,"GNPS","Drug",93,"consensus","","","",583.2812958177
"126.055","N/A","Positive","[M+H]+","1","GHAZCVNUKKZTLG","CCn(c(=O)1)c(=O)cc1","C6H7NO2",NA,NA,"GHAZCVNUKKZTLG-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002832%%CCMSLIB00000218165","2","331683.5",NA,NA,NA,NA,NA,NA,NA,31953,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",125.0476544741
"168.1019","N/A","Positive","[M+H]+","1","NGKZFDYBISXGGS","CNCCc(c1)cc(O)c(O)c1","C9H13NO2",NA,NA,"NGKZFDYBISXGGS-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002843%%CCMSLIB00000218188","2","4960401",NA,NA,NA,NA,NA,NA,NA,31958,"GNPS","Drug",9,"consensus","Benzenoids","Phenols","Benzenediols",167.0946046667
"341.0033","N/A","Positive","[M+H]+","1","XPYBSIWDXQFNMH","OC(COP(O)(O)=O)C(O)C(O)C(=O)COP(O)(O)=O","C6H14O12P2",NA,NA,"XPYBSIWDXQFNMH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO002882%%CCMSLIB00000218268","2","272277.5",NA,NA,NA,NA,NA,NA,NA,31976,"GNPS","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",339.9960249346
"259.1179","N/A","Positive","[M+H]+","1","SUHOQUVVVLNYQR","C[N+](C)(C)CCOP(=O)(O)OCC(CO)O","C8H21NO6P",NA,NA,"SUHOQUVVVLNYQR-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS068104%%CCMSLIB00000216945","2","2319",NA,NA,NA,NA,NA,NA,NA,47611,"GNPS","Drug",9,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphocholines",258.1106249219
"256.104","N/A","Positive","[M+H]+","1","IRSCQMHQWWYFCW","OCC(CO)OCn(c2)c(N=1)c(n2)C(=O)NC(N)1","C9H13N5O4",NA,NA,"IRSCQMHQWWYFCW-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO008989%%CCMSLIB00000221212","2","1412626.09",NA,NA,NA,NA,NA,NA,NA,32761,"GNPS","Impurity",8,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",255.0967299317
"77.0346","N/A","Positive","[M+H]+","1","VSNHCAURESNICA","NC(=O)NO","CH4N2O2",NA,NA,"VSNHCAURESNICA-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003161%%CCMSLIB00000218840","2","138614",NA,NA,NA,NA,NA,NA,NA,32109,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboximidic acids and derivatives","",76.027253383
"141.1135","N/A","Positive","[M+H]+","1","VKYKSIONXSXAKP","C(N23)N(C1)CN(C3)CN(C2)1","C6H12N4",NA,NA,"VKYKSIONXSXAKP-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003166%%CCMSLIB00000218850","2","8113869.5",NA,NA,NA,NA,NA,NA,NA,32114,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Triazinanes","1,3,5-triazinanes",140.106172406
"76.0757","N/A","Positive","[M+H]+","1","HXKKHQJGJAFBHI","CC(CN)O","C3H9NO",NA,NA,"HXKKHQJGJAFBHI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS033402%%CCMSLIB00000214572","2","2252",NA,NA,NA,NA,NA,NA,NA,47216,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",75.0683899162
"199.1917","N/A","Positive","[M+H]+","1","ACGDKVXYNVEAGU","NC(=N)NCCN(C1)CCCCCC1","C10H22N4",NA,NA,"ACGDKVXYNVEAGU-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003246%%CCMSLIB00000219012","2","7113868.5",NA,NA,NA,NA,NA,NA,NA,32129,"GNPS","Drug",22,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",198.184422727
"138.0662","N/A","Positive","[M+H]+","1","QRXWMOHMRWLFEY","NNC(=O)c(c1)ccnc1","C6H7N3O",NA,NA,"QRXWMOHMRWLFEY-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003251%%CCMSLIB00000219022","2","10683179",NA,NA,NA,NA,NA,NA,NA,32134,"GNPS","Drug",17,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",137.0588878624
"130.0651","N/A","Positive","[M+H]+","1","AWJUIBRHMBBTKR","c(c2)cc(c1)c(c2)cnc1","C9H7N",NA,NA,"AWJUIBRHMBBTKR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003256%%CCMSLIB00000219032","2","46717868.5",NA,NA,NA,NA,NA,NA,NA,32138,"GNPS","Drug",17,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","",129.0578252299
"146.1288","N/A","Positive","[M+H]+","1","HKXLAGBDJVHRQG","NCCCC[C@H](N)C(N)=O","C6H15N3O",NA,NA,"HKXLAGBDJVHRQG-YFKPBYRVSA-N",NA,NA,NA,"Massbank:KO003311%%CCMSLIB00000219142","2","1212872.5",NA,NA,NA,NA,NA,NA,NA,32168,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",145.1214881192
"285.1294","N/A","Positive","[M+H]+","1","RBTBFTRPCNLSDE","CN(C)c(c3)cc([s+1]1)c(c3)nc(c2)c(cc(N(C)C)c2)1","C16H18N3S",NA,NA,"RBTBFTRPCNLSDE-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009117%%CCMSLIB00000221293","2","80971.9",NA,NA,NA,NA,NA,NA,NA,32786,"GNPS","Drug",67,"consensus","Organoheterocyclic compounds","Benzothiazines","",284.1221192834
"138.0788","N/A","Positive","[M+H]+","1","LDHMAVIPBRSVRG","C[N+]1=CC=CC(=C1)C(=O)N","C7H9N2O",NA,NA,"LDHMAVIPBRSVRG-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS102703%%CCMSLIB00000219400","2","3410",NA,NA,NA,NA,NA,NA,NA,47843,"GNPS","Drug",14,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",137.0714639214
"329.1682","N/A","Positive","[M+H]+","1","VRQVVMDWGGWHTJ","CN(C)CC([H])(C)CN(c21)c(c3)c(ccc(OC)3)Sc(cccc2)1","C19H24N2OS",NA,NA,"VRQVVMDWGGWHTJ-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009123%%CCMSLIB00000221297","2","850058.92",NA,NA,NA,NA,NA,NA,NA,32787,"GNPS","Drug",10,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",328.1609100929
"115.0502","N/A","Positive","[M+H]+","1","ZJQHPWUVQPJPQT","NCC(O1)=CC(=O)N1","C4H6N2O2",NA,NA,"ZJQHPWUVQPJPQT-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003530%%CCMSLIB00000219591","2","1351486.5",NA,NA,NA,NA,NA,NA,NA,32264,"GNPS","Drug",6,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",114.0429034472
"168.1019","N/A","Positive","[M+H]+","1","WXFIGDLSSYIKKV","CC(N)C(O)c(c1)cc(O)cc1","C9H13NO2",NA,NA,"WXFIGDLSSYIKKV-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003571%%CCMSLIB00000219672","2","3806934.5",NA,NA,NA,NA,NA,NA,NA,32284,"GNPS","Drug",24,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",167.0946046667
"224.1519","N/A","Positive","[M+H]+","1","ALWKGYPQUAPLQC","CN(C)C(=O)Oc(c1)cc(cc1)[N+1](C)(C)C","C12H19N2O2",NA,NA,"ALWKGYPQUAPLQC-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009126%%CCMSLIB00000221299","2","1978961.54",NA,NA,NA,NA,NA,NA,NA,32788,"GNPS","Drug",14,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxy compounds",223.1446288645
"369.033","N/A","Positive","[M+H]+","1","KYOBSHFOBAOFBF","OC(=O)C(=C2)N(C(=O)NC(=O)2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1","C10H13N2O11P",NA,NA,"KYOBSHFOBAOFBF-XVFCMESISA-N",NA,NA,NA,"Massbank:KO009132%%CCMSLIB00000221303","2","4634.59",NA,NA,NA,NA,NA,NA,NA,32790,"GNPS","Drug",130,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",368.0256717808
"87.0917","N/A","Positive","[M+H]+","1","GLUUGHFHXGJENI","C1CNCCN1","C4H10N2",NA,NA,"GLUUGHFHXGJENI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS009804%%CCMSLIB00000212776","2","1705",NA,NA,NA,NA,NA,NA,NA,46828,"GNPS","Drug",7,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",86.0843743314
"138.0788","N/A","Positive","[M+H]+","1","JBKPUQTUERUYQE","CN1C=CC=CC1=C[NH+]=O","C7H9N2O",NA,NA,"JBKPUQTUERUYQE-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS033105%%CCMSLIB00000214555","2","2822",NA,NA,NA,NA,NA,NA,NA,47210,"GNPS","Drug",11,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Methylpyridines",137.0714639214
"124.0505","N/A","Positive","[M+H]+","1","IPEHBUMCGVEMRF","NC(=O)c(c1)nccn1","C5H5N3O",NA,NA,"IPEHBUMCGVEMRF-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003871%%CCMSLIB00000220255","2","495050",NA,NA,NA,NA,NA,NA,NA,32485,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Diazines","Pyrazines",123.0432377982
"249.0635","N/A","Positive","[M+H]+","1","ZMJGSOSNSPKHNH","NCc(c(O)1)c(cnc(C)1)COP(O)(O)=O","C8H13N2O5P",NA,NA,"ZMJGSOSNSPKHNH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO009143%%CCMSLIB00000221309","2","150980.65",NA,NA,NA,NA,NA,NA,NA,32792,"GNPS","Drug",32,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridoxamines",248.0561840482
"616.3036","N/A","Positive","[M+H]+","1","UOZODPSAJZTQNH","OCC(O1)C(O)C(O)C(N)C1OC(C(N)4)C(C(O)C(N)C4)OC(O3)C(O)C(C(CO)3)OC([H])(O2)C(N)C(O)C(O)C(CN)2","C23H45N5O14",NA,NA,"UOZODPSAJZTQNH-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO003896%%CCMSLIB00000220308","2","5366342",NA,NA,NA,NA,NA,NA,NA,32495,"GNPS","Drug",34,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",615.2962771799
"455.2348","N/A","Positive","[M+H]+","1","NSKGQURZWSPSBC","NC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)N)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)O)N)N","C17H34N4O10",NA,NA,"NSKGQURZWSPSBC-VVPCINPTSA-N",NA,NA,NA,"Ribostamycin_50eV%%CCMSLIB00005723280","2","331859.482452",NA,NA,NA,NA,NA,NA,NA,47980,"GNPS","Drug",197,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",454.2274693332
"448.2766","N/A","Positive","[M+H]+","1","URWAJWIAIPFPJE","NCC(=C3)O[C@@H]([C@H](N)C3)O[C@H]([C@@H](N)1)[C@H](O)[C@@H](O[C@@H](O2)[C@H](O)[C@@H](NC)[C@](C)(O)C2)[C@H](N)C1","C19H37N5O7",NA,NA,"URWAJWIAIPFPJE-GYHYWALZSA-N",NA,NA,NA,"Massbank:KO009245%%CCMSLIB00000221359","2","814544.15",NA,NA,NA,NA,NA,NA,NA,32809,"GNPS","Drug",31,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",447.2692745684
"147.1604","N/A","Positive","[M+H]+","1","VILCJCGEZXAXTO","NCCNCCNCCN","C6H18N4",NA,NA,"VILCJCGEZXAXTO-UHFFFAOYSA-N",NA,NA,NA,"Massbank:KO004111%%CCMSLIB00000220741","2","2252477.5",NA,NA,NA,NA,NA,NA,NA,32637,"GNPS","Drug",7,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",146.1531225986
"142.1226","N/A","Positive","[M+H]+","1","CYHOMWAPJJPNMW","O[C@@H](C1)C[C@@H](C2)N(C)[C@@H](C2)1","C8H15NO",NA,NA,"CYHOMWAPJJPNMW-RNLVFQAGSA-N",NA,NA,NA,"Massbank:KO004121%%CCMSLIB00000220762","2","40589149.5",NA,NA,NA,NA,NA,NA,NA,32647,"GNPS","Drug",40,"consensus","Alkaloids and derivatives","Tropane alkaloids","",141.1153401088
"140.107","N/A","Positive","[M+H]+","1","QQXLDOJGLXJCSE","CN1C2CCC1CC(=O)C2","C8H13NO",NA,NA,"QQXLDOJGLXJCSE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS063506%%CCMSLIB00000216624","2","2387",NA,NA,NA,NA,NA,NA,NA,47558,"GNPS","Drug",9,"consensus","Alkaloids and derivatives","Tropane alkaloids","",139.0996900446
"386.9887","N/A","Positive","[M+H]+","1","QXHHHPZILQDDPS","C1=C(C(=CC=C1Cl)C(OCC2C=CSC=2Cl)CN3C=CN=C3)Cl","C16H13Cl3N2OS",NA,NA,"QXHHHPZILQDDPS-UHFFFAOYSA-N",NA,NA,NA,"Tioconazole%%CCMSLIB00000078341","2","1721288",NA,NA,NA,NA,NA,NA,NA,45822,"GNPS","Drug",149,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",385.9813928698
"475.0878","N/A","Positive","[M+H]+","1","JEDYYFXHPAIBGR","C=CCOC(=O)C(C)(C)OC(=O)c(c(Cl)2)cc(cc2)N(C(=O)1)C(=O)N(C)C(=C1)C(F)(F)F","C20H18ClF3N2O6",NA,NA,"JEDYYFXHPAIBGR-UHFFFAOYSA-N",NA,NA,NA,"Massbank:WA000140%%CCMSLIB00005750039","2","1269",NA,NA,NA,NA,NA,NA,NA,36267,"GNPS","Drug",4,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",474.0805246308
"131.0703","N/A","Positive","[M+H]+","1","BKAJNAXTPSGJCU","CC(C)CC(=O)C(=O)O","C6H10O3",NA,NA,"BKAJNAXTPSGJCU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS034003%%CCMSLIB00000214623","2","1482",NA,NA,NA,NA,NA,NA,NA,47231,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Keto acids and derivatives","Short-chain keto acids and derivatives",130.0629701873
"179.055","N/A","Positive","[M+H]+","1","PHOQVHQSTUBQQK","C(C1C(C(C(C(=O)O1)O)O)O)O","C6H10O6",NA,NA,"PHOQVHQSTUBQQK-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS074501%%CCMSLIB00000217258","2","1554",NA,NA,NA,NA,NA,NA,NA,47685,"GNPS","Impurity",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",178.0477140536
"103.039","N/A","Positive","[M+H]+","1","TYEYBOSBBBHJIV","CCC(=O)C(=O)O","C4H6O3",NA,NA,"TYEYBOSBBBHJIV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS101801%%CCMSLIB00000219350","2","1274",NA,NA,NA,NA,NA,NA,NA,47830,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Keto acids and derivatives","Short-chain keto acids and derivatives",102.0316700589
"89.0597","N/A","Positive","[M+H]+","1","FERIUCNNQQJTOY","CCCC(=O)O","C4H8O2",NA,NA,"FERIUCNNQQJTOY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS008602%%CCMSLIB00000212713","2","1724",NA,NA,NA,NA,NA,NA,NA,46823,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",88.052405501
"142.9831","N/A","Positive","[M+H]+","1","ZNEWHQLOPFWXOF","C(CS(=O)(=O)O)S","C2H6O3S2",NA,NA,"ZNEWHQLOPFWXOF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS071208%%CCMSLIB00000217127","2","1697",NA,NA,NA,NA,NA,NA,NA,47647,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic sulfonic acids and derivatives","Organosulfonic acids and derivatives",141.9758114389
"223.2056","N/A","Positive","[M+H]+","1","RGZSQWQPBWRIAQ","CC1=CCC(CC1)C(C)(CCC=C(C)C)O","C15H26O",NA,NA,"RGZSQWQPBWRIAQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS087704%%CCMSLIB00000218464","2","3021",NA,NA,NA,NA,NA,NA,NA,47766,"GNPS","Drug",7,"consensus","Lipids and lipid-like molecules","Prenol lipids","Sesquiterpenoids",222.1983414567
"148.0604","N/A","Positive","[M+H]+","1","LXRUAYBIUSUULX","CC(C(C(=O)O)N)C(=O)O","C5H9NO4",NA,NA,"LXRUAYBIUSUULX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS021802%%CCMSLIB00000213652","2","2287",NA,NA,NA,NA,NA,NA,NA,47008,"GNPS","Drug",9,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",147.0531337825
"103.039","N/A","Positive","[M+H]+","1","WDJHALXBUFZDSR","CC(=O)CC(=O)O","C4H6O3",NA,NA,"WDJHALXBUFZDSR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS008201%%CCMSLIB00000212707","2","1318",NA,NA,NA,NA,NA,NA,NA,46821,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Keto acids and derivatives","Short-chain keto acids and derivatives",102.0316700589
"153.0546","N/A","Positive","[M+H]+","1","IWYDHOAUDWTVEP","C1=CC=C(C=C1)C(C(=O)O)O","C8H8O3",NA,NA,"IWYDHOAUDWTVEP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS103703%%CCMSLIB00000219475","2","1193",NA,NA,NA,NA,NA,NA,NA,47850,"GNPS","Impurity",3,"consensus","Benzenoids","Benzene and substituted derivatives","",152.0473201231
"136.0427","N/A","Positive","[M+H]+","1","IDIDJDIHTAOVLG","CSCC(C(=O)O)N","C4H9NO2S",NA,NA,"IDIDJDIHTAOVLG-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS114402%%CCMSLIB00000219916","2","2938",NA,NA,NA,NA,NA,NA,NA,47889,"GNPS","Drug",12,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",135.0353752283
"590.0895","N/A","Positive","[M+H]+","1","LQEBEXMHBLQMDB","CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O","C16H25N5O15P2",NA,NA,"LQEBEXMHBLQMDB-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS024506%%CCMSLIB00000213871","2","1262",NA,NA,NA,NA,NA,NA,NA,47058,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine nucleotide sugars",589.08221418
"824.1487","N/A","Positive","[M+H]+","1","QAQREVBBADEHPA","CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O","C24H40N7O17P3S",NA,NA,"QAQREVBBADEHPA-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS031208%%CCMSLIB00000214417","2","2022",NA,NA,NA,NA,NA,NA,NA,47184,"GNPS","Drug",3,"consensus","","","",823.1413991161
"89.0233","N/A","Positive","[M+H]+","1","LCTONWCANYUPML","CC(=O)C(=O)O","C3H4O3",NA,NA,"LCTONWCANYUPML-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS098202%%CCMSLIB00000219165","2","1338",NA,NA,NA,NA,NA,NA,NA,47796,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Keto acids and derivatives","Alpha-keto acids and derivatives",88.0160199947
"131.0339","N/A","Positive","[M+H]+","1","HNEGQIOMVPPMNR","CC(=CC(=O)O)C(=O)O","C5H6O4",NA,NA,"HNEGQIOMVPPMNR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS075408%%CCMSLIB00000217332","2","1239",NA,NA,NA,NA,NA,NA,NA,47696,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",130.026584681
"417.3363","N/A","Positive","[M+H]+","1","GMBQZIIUCVWOCD","CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1","C27H44O3",NA,NA,"GMBQZIIUCVWOCD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS089503%%CCMSLIB00000218510","2","1846",NA,NA,NA,NA,NA,NA,NA,47773,"GNPS","Drug",9,"consensus","Lipids and lipid-like molecules","Prenol lipids","Triterpenoids",416.3290212787
"91.039","N/A","Positive","[M+H]+","1","MNQZXJOMYWMBOU","C(C(C=O)O)O","C3H6O3",NA,NA,"MNQZXJOMYWMBOU-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS074301%%CCMSLIB00000217256","2","1544",NA,NA,NA,NA,NA,NA,NA,47684,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",90.0316700589
"131.0703","N/A","Positive","[M+H]+","1","JVQYSWDUAOAHFM","CCC(C)C(=O)C(=O)O","C6H10O3",NA,NA,"JVQYSWDUAOAHFM-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS001603%%CCMSLIB00000212376","2","1973",NA,NA,NA,NA,NA,NA,NA,46719,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Keto acids and derivatives","Short-chain keto acids and derivatives",130.0629701873
"131.1067","N/A","Positive","[M+H]+","1","MNWFXJYAOYHMED","CCCCCCC(=O)O","C7H14O2",NA,NA,"MNWFXJYAOYHMED-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS024803%%CCMSLIB00000213915","2","1704",NA,NA,NA,NA,NA,NA,NA,47066,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",130.0993556936
"417.3727","N/A","Positive","[M+H]+","1","QUEDXNHFTDJVIY","CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O","C28H48O2",NA,NA,"QUEDXNHFTDJVIY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS069705%%CCMSLIB00000217000","2","1465",NA,NA,NA,NA,NA,NA,NA,47620,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Prenol lipids","Quinone and hydroquinone lipids",416.365406785
"153.0546","N/A","Positive","[M+H]+","1","OSWPMRLSEDHDFF","COC(=O)C1=CC=CC=C1O","C8H8O3",NA,NA,"OSWPMRLSEDHDFF-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS123601%%CCMSLIB00000220510","2","1680",NA,NA,NA,NA,NA,NA,NA,47909,"GNPS","Drug",3,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",152.0473201231
"253.0931","N/A","Positive","[M+H]+","1","VGONTNSXDCQUGY","C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O","C10H12N4O4",NA,NA,"VGONTNSXDCQUGY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS014711%%CCMSLIB00000213130","2","1342",NA,NA,NA,NA,NA,NA,NA,46884,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","Purine 2'-deoxyribonucleosides",252.0858308944
"171.0053","N/A","Positive","[M+H]+","1","LXJXRIRHZLFYRP","C(C(C=O)O)OP(=O)(O)O","C3H7O6P",NA,NA,"LXJXRIRHZLFYRP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS058902%%CCMSLIB00000216428","2","1501",NA,NA,NA,NA,NA,NA,NA,47535,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",169.9980004673
"231.0264","N/A","Positive","[M+H]+","1","PPQRONHOSHZGFQ","C(C(C(C(C=O)O)O)O)OP(=O)(O)O","C5H11O8P",NA,NA,"PPQRONHOSHZGFQ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS020401%%CCMSLIB00000213587","2","1302",NA,NA,NA,NA,NA,NA,NA,46992,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",230.0191298399
"723.5171","N/A","Positive","[M+H]+","1","BIABMEZBCHDPBV","CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC","C38H75O10P",NA,NA,"BIABMEZBCHDPBV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS052011%%CCMSLIB00000216273","2","2003",NA,NA,NA,NA,NA,NA,NA,47509,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphoglycerols",722.5097611385
"150.0583","N/A","Positive","[M+H]+","1","VVNCNSJFMMFHPL","CC(C)(C(C(=O)O)N)S","C5H11NO2S",NA,NA,"VVNCNSJFMMFHPL-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS019601%%CCMSLIB00000213556","2","2066",NA,NA,NA,NA,NA,NA,NA,46981,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",149.0510252925
"457.1119","N/A","Positive","[M+H]+","1","FVTCRASFADXXNN","CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O","C17H21N4O9P",NA,NA,"FVTCRASFADXXNN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS022902%%CCMSLIB00000213695","2","1935",NA,NA,NA,NA,NA,NA,NA,47016,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Flavin nucleotides","",456.1045908038
"135.0804","N/A","Positive","[M+H]+","1","OOCCDEMITAIZTP","C1=CC=C(C=C1)C=CCO","C9H10O",NA,NA,"OOCCDEMITAIZTP-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS044801%%CCMSLIB00000215828","2","1185",NA,NA,NA,NA,NA,NA,NA,47420,"GNPS","Drug",3,"consensus","Phenylpropanoids and polyketides","Cinnamyl alcohols","",134.0731409431
"103.0754","N/A","Positive","[M+H]+","1","NQPDZGIKBAWPEJ","CCCCC(=O)O","C5H10O2",NA,NA,"NQPDZGIKBAWPEJ-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS031301%%CCMSLIB00000214421","2","1335",NA,NA,NA,NA,NA,NA,NA,47185,"GNPS","Impurity",5,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",102.0680555652
"385.3465","N/A","Positive","[M+H]+","1","QYSXJUFSXHHAJI","CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C","C27H44O",NA,NA,"QYSXJUFSXHHAJI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS125502%%CCMSLIB00000220629","2","2312",NA,NA,NA,NA,NA,NA,NA,47927,"GNPS","Impurity",14,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Vitamin D and derivatives",384.3391920345
"537.4455","N/A","Positive","[M+H]+","1","OENHQHLEOONYIE","C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C","C40H56",NA,NA,"OENHQHLEOONYIE-VYAWBVGESA-N",NA,NA,NA,"HMDB:HMDB00561-782%%CCMSLIB00000426852","2","1802.536",NA,NA,NA,NA,NA,NA,NA,44061,"GNPS","Drug",101,"consensus","Lipids and lipid-like molecules","Prenol lipids","Tetraterpenoids",536.4381777976
"537.4455","N/A","Positive","[M+H]+","1","ANVAOWXLWRTKGA","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C","C40H56",NA,NA,"ANVAOWXLWRTKGA-LZMNTPPDSA-N",NA,NA,NA,"Massbank:MSJ00135%%CCMSLIB00005777284","2","123627.700012",NA,NA,NA,NA,NA,NA,NA,42674,"GNPS","Drug",66,"consensus","Lipids and lipid-like molecules","Prenol lipids","Tetraterpenoids",536.4381777976
"201.0159","N/A","Positive","[M+H]+","1","NGHMDNPXVRFFGS","C(C(C(C=O)O)O)OP(=O)(O)O","C4H9O7P",NA,NA,"NGHMDNPXVRFFGS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT202060%%CCMSLIB00000221857","2","1864",NA,NA,NA,NA,NA,NA,NA,43178,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",200.0085651536
"207.0508","N/A","Positive","[M+H]+","1","AGBQKNBQESQNJD","C1CSSC1CCCCC(=O)O","C8H14O2S2",NA,NA,"AGBQKNBQESQNJD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT202140%%CCMSLIB00000221861","2","1944",NA,NA,NA,NA,NA,NA,NA,43180,"GNPS","Impurity",6,"consensus","Organoheterocyclic compounds","Dithiolanes","Lipoic acids and derivatives",206.0434970736
"333.1696","N/A","Positive","[M+H]+","1","RSQSQJNRHICNNH","CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O","C19H24O5",NA,NA,"RSQSQJNRHICNNH-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS023311%%CCMSLIB00000213718","2","2228",NA,NA,NA,NA,NA,NA,NA,47019,"GNPS","Drug",8,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",332.1623498809
"403.0302","N/A","Positive","[M+H]+","1","UJLXYODCHAELLY","CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O","C10H16N2O11P2",NA,NA,"UJLXYODCHAELLY-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT203570%%CCMSLIB00000221985","2","3322",NA,NA,NA,NA,NA,NA,NA,43202,"GNPS","Drug",10,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine deoxyribonucleotides",402.0229083871
"341.0033","N/A","Positive","[M+H]+","1","RWHOZGRAXYWRNX","C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O","C6H14O12P2",NA,NA,"RWHOZGRAXYWRNX-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT203770%%CCMSLIB00000222020","2","2987",NA,NA,NA,NA,NA,NA,NA,43215,"GNPS","Drug",8,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",339.9960249346
"537.0517","N/A","Positive","[M+H]+","1","DQQDLYVHOTZLOR","C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O","C14H22N2O16P2",NA,NA,"DQQDLYVHOTZLOR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS060410%%CCMSLIB00000216442","2","1499",NA,NA,NA,NA,NA,NA,NA,47539,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides","Pyrimidine ribonucleotides",536.0444316902
"151.0237","N/A","Positive","[M+H]+","1","FEWJPZIEWOKRBE","C(C(C(=O)O)O)(C(=O)O)O","C4H6O6",NA,NA,"FEWJPZIEWOKRBE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT210520%%CCMSLIB00000222591","2","2434",NA,NA,NA,NA,NA,NA,NA,43279,"GNPS","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",150.0164139252
"214.0169","N/A","Positive","[M+H]+","1","BXFFHSIDQOFMLE","C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O","C8H7NO4S",NA,NA,"BXFFHSIDQOFMLE-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS094610%%CCMSLIB00000219013","2","1687",NA,NA,NA,NA,NA,NA,NA,47779,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Organic sulfuric acids and derivatives","Arylsulfates",213.0095544083
"119.0339","N/A","Positive","[M+H]+","1","KDYFGRWQOYBRFD","C(CC(=O)O)C(=O)O","C4H6O4",NA,NA,"KDYFGRWQOYBRFD-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PT211770%%CCMSLIB00000222672","2","2184",NA,NA,NA,NA,NA,NA,NA,43286,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Dicarboxylic acids and derivatives",118.026584681
"355.2479","N/A","Positive","[M+H]+","1","GMVPRGQOIOIIMI","CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O","C20H34O5",NA,NA,"GMVPRGQOIOIIMI-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS121009%%CCMSLIB00000220248","2","1750",NA,NA,NA,NA,NA,NA,NA,47903,"GNPS","Impurity",3,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Eicosanoids",354.2406002019
"91.039","N/A","Positive","[M+H]+","1","ALRHLSYJTWAHJZ","OCCC(O)=O","C3H6O3",NA,NA,"ALRHLSYJTWAHJZ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00700-975%%CCMSLIB00000427221","2","218.48",NA,NA,NA,NA,NA,NA,NA,44210,"GNPS","Drug",5,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Beta hydroxy acids and derivatives",90.0316700589
"384.15","N/A","Positive","[M+H]+","1","KFEUJDWYNGMDBV","CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O","C14H25NO11",NA,NA,"KFEUJDWYNGMDBV-LODBTCKLSA-N",NA,NA,NA,"HMDB:HMDB01542-1638%%CCMSLIB00000425969","2","268.165",NA,NA,NA,NA,NA,NA,NA,43671,"GNPS","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",383.1427366508
"238.0935","N/A","Positive","[M+H]+","1","VPVOXUSPXFPWBN","C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O","C9H11N5O3",NA,NA,"VPVOXUSPXFPWBN-VKHMYHEASA-N",NA,NA,NA,"HMDB:HMDB00238-401%%CCMSLIB00000425763","2","1516.811",NA,NA,NA,NA,NA,NA,NA,43589,"GNPS","Drug",48,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Pterins and derivatives",237.0861652454
"61.0648","N/A","Positive","[M+H]+","1","KFZMGEQAYNKOFK","CC(C)O","C3H8O",NA,NA,"KFZMGEQAYNKOFK-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00863-1219%%CCMSLIB00000426791","2","264.193",NA,NA,NA,NA,NA,NA,NA,44034,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",60.0574908789
"155.143","N/A","Positive","[M+H]+","1","WEEGYLXZBRQIMU","CC12CCC(CC1)C(C)(C)O2","C10H18O",NA,NA,"WEEGYLXZBRQIMU-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB04472-2392%%CCMSLIB00000425758","2","175.391",NA,NA,NA,NA,NA,NA,NA,43587,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Oxanes","",154.1357411999
"441.1629","N/A","Positive","[M+H]+","1","TVZGACDUOSZQKY","NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1","C19H20N8O5",NA,NA,"TVZGACDUOSZQKY-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01833-1688%%CCMSLIB00000426054","2","462.309",NA,NA,NA,NA,NA,NA,NA,43705,"GNPS","Impurity",8,"consensus","Organoheterocyclic compounds","Pteridines and derivatives","Pterins and derivatives",440.1556417941
"746.0984","N/A","Positive","[M+H]+","1","ACFIXJIJDZMPPO","NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O","C21H30N7O17P3",NA,NA,"ACFIXJIJDZMPPO-NCHANQSKSA-N",NA,NA,NA,"HMDB:HMDB00221-361%%CCMSLIB00000426816","2","2700.699",NA,NA,NA,NA,NA,NA,NA,44042,"GNPS","Drug",61,"consensus","Nucleosides, nucleotides, and analogues","(5'->5')-dinucleotides","",745.0910781051
"283.2632","N/A","Positive","[M+H]+","1","UWHZIFQPPBDJPM","CCCCCC\C=C/CCCCCCCCCC(O)=O","C18H34O2",NA,NA,"UWHZIFQPPBDJPM-BQYQJAHWSA-N",NA,NA,NA,"HMDB:HMDB03231-2215%%CCMSLIB00000426488","2","199.171",NA,NA,NA,NA,NA,NA,NA,43887,"GNPS","Drug",7,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",282.2558563356
"174.9192","N/A","Positive","[M+H]+","1","XPPKVPWEQAFLFU","[O-]P([O-])(=O)OP([O-])([O-])=O","O7P2",NA,NA,"XPPKVPWEQAFLFU-UHFFFAOYSA-J",NA,NA,NA,"HMDB:HMDB00250-428%%CCMSLIB00000427046","2","143.366",NA,NA,NA,NA,NA,NA,NA,44141,"GNPS","Drug",7,"consensus","Homogeneous non-metal compounds","Non-metal oxoanionic compounds","Non-metal pyrophosphates",173.9119013747
"302.054","N/A","Positive","[M+H]+","1","WHCJUIFHMJFEFZ","CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O","C8H15NO9S",NA,NA,"WHCJUIFHMJFEFZ-UIAUGNHASA-N",NA,NA,NA,"HMDB:HMDB00781-1111%%CCMSLIB00000426242","2","292.322",NA,NA,NA,NA,NA,NA,NA,43784,"GNPS","Drug",10,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",301.0467277756
"175.0237","N/A","Positive","[M+H]+","1","SBJKKFFYIZUCET","[H][C@@]1(OC(=O)C(=O)C1=O)[C@H](O)CO","C6H6O6",NA,NA,"SBJKKFFYIZUCET-DUZGATOHSA-N",NA,NA,NA,"HMDB:HMDB01264-1497%%CCMSLIB00000425162","2","672.884",NA,NA,NA,NA,NA,NA,NA,43349,"GNPS","Drug",18,"consensus","Organoheterocyclic compounds","Lactones","Gamma butyrolactones",174.0164139252
"289.1798","N/A","Positive","[M+H]+","1","PROQIPRRNZUXQM","[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3","C18H24O3",NA,NA,"PROQIPRRNZUXQM-ZXXIGWHRSA-N",NA,NA,NA,"HMDB:HMDB00153-238%%CCMSLIB00000427063","2","265.22",NA,NA,NA,NA,NA,NA,NA,44147,"GNPS","Impurity",16,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",288.1725206367
"151.0601","N/A","Positive","[M+H]+","1","ZAQJHHRNXZUBTE","OC[C@@H](O)[C@H](O)C(=O)CO","C5H10O5",NA,NA,"ZAQJHHRNXZUBTE-WUJLRWPWSA-N",NA,NA,NA,"HMDB:HMDB01644-1667%%CCMSLIB00000426834","2","184.835",NA,NA,NA,NA,NA,NA,NA,44051,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",150.0527994315
"183.0513","N/A","Positive","[M+H]+","1","XJEJWDFDVPDMAS","CN1C(=O)NC2=C1NC(=O)NC2=O","C6H6N4O3",NA,NA,"XJEJWDFDVPDMAS-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01973-1917%%CCMSLIB00000427101","2","157.406",NA,NA,NA,NA,NA,NA,NA,44167,"GNPS","Drug",8,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",182.0439660797
"112.9362","N/A","Positive","[M+H]+","1","DHCDFWKWKRSZHF","[O-]S([S-])(=O)=O","O3S2",NA,NA,"DHCDFWKWKRSZHF-UHFFFAOYSA-L",NA,NA,NA,"HMDB:HMDB00257-445%%CCMSLIB00000427054","2","725.66",NA,NA,NA,NA,NA,NA,NA,44143,"GNPS","Drug",17,"consensus","Homogeneous non-metal compounds","Non-metal oxoanionic compounds","Non-metal thiosulfates",111.9288612463
"125.0597","N/A","Positive","[M+H]+","1","ZBCATMYQYDCTIZ","CC1=CC(O)=C(O)C=C1","C7H8O2",NA,NA,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00873-1234%%CCMSLIB00000426989","2","155.281",NA,NA,NA,NA,NA,NA,NA,44118,"GNPS","Drug",5,"consensus","Benzenoids","Phenols","Benzenediols",124.052405501
"137.0444","N/A","Positive","[M+H]+","1","JPIJQSOTBSSVTP","OC[C@@H](O)[C@H](O)C(O)=O","C4H8O5",NA,NA,"JPIJQSOTBSSVTP-GBXIJSLDSA-N",NA,NA,NA,"HMDB:HMDB00943-1336%%CCMSLIB00000426782","2","819.537",NA,NA,NA,NA,NA,NA,NA,44030,"GNPS","Drug",21,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",136.0371493673
"89.0597","N/A","Positive","[M+H]+","1","ROWKJAVDOGWPAT","CC(O)C(C)=O","C4H8O2",NA,NA,"ROWKJAVDOGWPAT-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB03243-2219%%CCMSLIB00000426350","2","141.251",NA,NA,NA,NA,NA,NA,NA,43832,"GNPS","Drug",6,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",88.052405501
"151.039","N/A","Positive","[M+H]+","1","FAQJJMHZNSSFSM","OC(=O)C(=O)C1=CC=CC=C1","C8H6O3",NA,NA,"FAQJJMHZNSSFSM-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01587-1660%%CCMSLIB00000427090","2","266.254",NA,NA,NA,NA,NA,NA,NA,44160,"GNPS","Impurity",6,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoyl derivatives",150.0316700589
"209.0808","N/A","Positive","[M+H]+","1","GTOFKXZQQDSVFH","OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O","C11H12O4",NA,NA,"GTOFKXZQQDSVFH-VIFPVBQESA-N",NA,NA,NA,"HMDB:HMDB12127-2505%%CCMSLIB00000426065","2","225.8071002903",NA,NA,NA,NA,NA,NA,NA,43709,"GNPS","Impurity",7,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",208.0735348736
"75.0441","N/A","Positive","[M+H]+","1","XBDQKXXYIPTUBI","CCC(O)=O","C3H6O2",NA,NA,"XBDQKXXYIPTUBI-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00237-399%%CCMSLIB00000425263","2","462.638",NA,NA,NA,NA,NA,NA,NA,43390,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acids",74.0367554368
"61.0648","N/A","Positive","[M+H]+","1","BDERNNFJNOPAEC","CCCO","C3H8O",NA,NA,"BDERNNFJNOPAEC-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00820-1167%%CCMSLIB00000426430","2","191.022",NA,NA,NA,NA,NA,NA,NA,43859,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",60.0574908789
"153.1274","N/A","Positive","[M+H]+","1","NDTYTMIUWGWIMO","CC(=C)C1CCC(CO)=CC1","C10H16O",NA,NA,"NDTYTMIUWGWIMO-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB03634-2334%%CCMSLIB00000426345","2","344.801",NA,NA,NA,NA,NA,NA,NA,43829,"GNPS","Drug",13,"consensus","Lipids and lipid-like molecules","Prenol lipids","Monoterpenoids",152.1200911357
"173.1536","N/A","Positive","[M+H]+","1","GHVNFZFCNZKVNT","CCCCCCCCCC(=O)O","C10H20O2",NA,NA,"GHVNFZFCNZKVNT-UHFFFAOYSA-N",NA,NA,NA,"MLS002415724-01!%%CCMSLIB00000080172","2","784",NA,NA,NA,NA,NA,NA,NA,46232,"GNPS","Drug",4,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",172.1463058862
"109.0648","N/A","Positive","[M+H]+","1","RLSSMJSEOOYNOY","CC1=CC(O)=CC=C1","C7H8O",NA,NA,"RLSSMJSEOOYNOY-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02048-1968%%CCMSLIB00000426929","2","154.385",NA,NA,NA,NA,NA,NA,NA,44098,"GNPS","Drug",6,"consensus","Benzenoids","Phenols","Cresols",108.0574908789
"786.6007","N/A","Positive","[M+H]+","1","SNKAWJBJQDLSFF","CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC","C44H84NO8P",NA,NA,"SNKAWJBJQDLSFF-DQPVQCHKSA-N",NA,NA,NA,"HMDB:HMDB00593-821%%CCMSLIB00000425753","2","168.376",NA,NA,NA,NA,NA,NA,NA,43585,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Glycerophospholipids","Glycerophosphocholines",785.5934311884
"147.1254","N/A","Positive","[M+H]+","1","OIPILFWXSMYKGL","CC(=O)OCC[N+](C)(C)C","C7H16NO2",NA,NA,"OIPILFWXSMYKGL-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS016306%%CCMSLIB00000213282","2","1610",NA,NA,NA,NA,NA,NA,NA,46908,"GNPS","Drug",4,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",146.118079763
"171.0239","N/A","Positive","[M+H]+","1","PKUWKAXTAVNIJR","CCOP(O)(=S)OCC","C4H11O3PS",NA,NA,"PKUWKAXTAVNIJR-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01460-1586%%CCMSLIB00000427183","2","179.847",NA,NA,NA,NA,NA,NA,NA,44194,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic thiophosphoric acids and derivatives","Thiophosphoric acid esters",170.0166274194
"91.0026","N/A","Positive","[M+H]+","1","MUBZPKHOEPUJKR","OC(=O)C(O)=O","C2H2O4",NA,NA,"MUBZPKHOEPUJKR-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02329-2062%%CCMSLIB00000425446","2","322.2222141203",NA,NA,NA,NA,NA,NA,NA,43455,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Dicarboxylic acids and derivatives",89.9952845526
"99.0804","N/A","Positive","[M+H]+","1","JHIVVAPYMSGYDF","O=C1CCCCC1","C6H10O",NA,NA,"JHIVVAPYMSGYDF-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB03315-2239%%CCMSLIB00000426451","2","120.463",NA,NA,NA,NA,NA,NA,NA,43867,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",98.0731409431
"77.0597","N/A","Positive","[M+H]+","1","DNIAPMSPPWPWGF","CC(O)CO","C3H8O2",NA,NA,"DNIAPMSPPWPWGF-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01881-1780%%CCMSLIB00000427080","2","686.504",NA,NA,NA,NA,NA,NA,NA,44155,"GNPS","Drug",13,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",76.052405501
"406.2336","N/A","Positive","[M+H]+","1","RLAWWYSOJDYHDC","C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2[C@@H](CCC2)C(=O)O)=O)CCCCN)C(O)=O","C21H31N3O5",NA,NA,"RLAWWYSOJDYHDC-BZSNNMDCSA-N",NA,NA,NA,"Lisinopril%%CCMSLIB00000078420","2","28160",NA,NA,NA,NA,NA,NA,NA,45865,"GNPS","Impurity",47,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",405.2263471212
"91.0754","N/A","Positive","[M+H]+","1","OWBTYPJTUOEWEK","CC(O)C(C)O","C4H10O2",NA,NA,"OWBTYPJTUOEWEK-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB03156-2204%%CCMSLIB00000425929","2","317.21",NA,NA,NA,NA,NA,NA,NA,43653,"GNPS","Drug",9,"consensus","Organic oxygen compounds","Organooxygen compounds","Alcohols and polyols",90.0680555652
"109.0648","N/A","Positive","[M+H]+","1","IWDCLRJOBJJRNH","CC1=CC=C(O)C=C1","C7H8O",NA,NA,"IWDCLRJOBJJRNH-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01858-1731%%CCMSLIB00000426629","2","560.304",NA,NA,NA,NA,NA,NA,NA,43955,"GNPS","Drug",9,"consensus","Benzenoids","Phenols","Cresols",108.0574908789
"303.1955","N/A","Positive","[M+H]+","1","CQOQDQWUFQDJMK","C1(=C(C=C2C(=C1)[C@]3([C@@](CC2)([C@]4([C@](CC3)([C@@H](CC4)O)C)[H])[H])[H])O)OC","C19H26O3",NA,NA,"CQOQDQWUFQDJMK-ZGPDXJMCSA-N",NA,NA,NA,"2-Methoxyestradiol%%CCMSLIB00000078060","2","27404",NA,NA,NA,NA,NA,NA,NA,45674,"GNPS","Drug",81,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",302.1881707009
"105.1148","N/A","Positive","[M+H]+","1","OEYIOHPDSNJKLS","C[N+](C)(C)CCO","C5H14NO",NA,NA,"OEYIOHPDSNJKLS-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS101604%%CCMSLIB00000219348","2","2597",NA,NA,NA,NA,NA,NA,NA,47829,"GNPS","Drug",4,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Quaternary ammonium salts",104.1075150767
"201.1849","N/A","Positive","[M+H]+","1","POULHZVOKOAJMA","CCCCCCCCCCCC(O)=O","C12H24O2",NA,NA,"POULHZVOKOAJMA-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00638-871%%CCMSLIB00000426321","2","859.756",NA,NA,NA,NA,NA,NA,NA,43814,"GNPS","Drug",14,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",200.1776060146
"397.3465","N/A","Positive","[M+H]+","1","DNVPQKQSNYMLRS","CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C","C28H44O",NA,NA,"DNVPQKQSNYMLRS-KQYMERMZSA-N",NA,NA,NA,"HMDB:HMDB00878-1239%%CCMSLIB00000426813","2","2251.383",NA,NA,NA,NA,NA,NA,NA,44041,"GNPS","Drug",71,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Ergostane steroids",396.3391920345
"355.3571","N/A","Positive","[M+H]+","1","XEZVDURJDFGERA","CCCCCCCCCCCCCCCCCCCCCCC(O)=O","C23H46O2",NA,NA,"XEZVDURJDFGERA-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01160-1439%%CCMSLIB00000426871","2","428.771",NA,NA,NA,NA,NA,NA,NA,44070,"GNPS","Drug",13,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",354.3497567208
"73.0284","N/A","Positive","[M+H]+","1","AIJULSRZWUXGPQ","CC(=O)C=O","C3H4O2",NA,NA,"AIJULSRZWUXGPQ-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01167-1444%%CCMSLIB00000427023","2","237.768",NA,NA,NA,NA,NA,NA,NA,44136,"GNPS","Drug",4,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",72.0211053726
"173.0597","N/A","Positive","[M+H]+","1","MJVAVZPDRWSRRC","C1=CC=C2C(=C1)C(C(=CC2=O)C)=O","C11H8O2",NA,NA,"MJVAVZPDRWSRRC-UHFFFAOYSA-N",NA,NA,NA,"Menadione%%CCMSLIB00000078355","2","29092",NA,NA,NA,NA,NA,NA,NA,45832,"GNPS","Drug",54,"consensus","Benzenoids","Naphthalenes","Naphthoquinones",172.052405501
"119.0703","N/A","Positive","[M+H]+","1","AXFYFNCPONWUHW","CC(C)(O)CC(O)=O","C5H10O3",NA,NA,"AXFYFNCPONWUHW-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00754-1080%%CCMSLIB00000426948","2","275.354",NA,NA,NA,NA,NA,NA,NA,44105,"GNPS","Drug",10,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",118.0629701873
"60.0556","N/A","Positive","[M+H]+","1","ZRALSGWEFCBTJO","NC(N)=N","CH5N3",NA,NA,"ZRALSGWEFCBTJO-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01842-1692%%CCMSLIB00000425876","2","197.424",NA,NA,NA,NA,NA,NA,NA,43638,"GNPS","Impurity",6,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Guanidines",59.0483231761
"250.024","N/A","Positive","[M+H]+","1","OGSPWJRAVKPPFI","NCCCC(O)(P(O)(O)=O)P(O)(O)=O","C4H13NO7P2",NA,NA,"OGSPWJRAVKPPFI-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01915-1829%%CCMSLIB00000426294","2","195.615",NA,NA,NA,NA,NA,NA,NA,43804,"GNPS","Drug",7,"consensus","Organic acids and derivatives","Organic phosphonic acids and derivatives","Bisphosphonates",249.0167007972
"93.0546","N/A","Positive","[M+H]+","1","PEDCQBHIVMGVHV","C(C(CO)O)O","C3H8O3",NA,NA,"PEDCQBHIVMGVHV-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS004807%%CCMSLIB00000212536","2","1494",NA,NA,NA,NA,NA,NA,NA,46771,"GNPS","Drug",3,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",92.0473201231
"87.0441","N/A","Positive","[M+H]+","1","YEJRWHAVMIAJKC","O=C1CCCO1","C4H6O2",NA,NA,"YEJRWHAVMIAJKC-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00549-775%%CCMSLIB00000426055","2","120.283021064",NA,NA,NA,NA,NA,NA,NA,43706,"GNPS","Drug",3,"consensus","Organoheterocyclic compounds","Lactones","Gamma butyrolactones",86.0367554368
"95.0161","N/A","Positive","[M+H]+","1","HHVIBTZHLRERCL","CS(C)(=O)=O","C2H6O2S",NA,NA,"HHVIBTZHLRERCL-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB04983-2422%%CCMSLIB00000426952","2","172.848",NA,NA,NA,NA,NA,NA,NA,44107,"GNPS","Drug",3,"consensus","Organosulfur compounds","Sulfonyls","Sulfones",94.0088261268
"667.2291","N/A","Positive","[M+H]+","1","LUEWUZLMQUOBSB","OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","C24H42O21",NA,NA,"LUEWUZLMQUOBSB-AYQJAVFRSA-N",NA,NA,NA,"HMDB:HMDB01296-1507%%CCMSLIB00000427249","2","293.11",NA,NA,NA,NA,NA,NA,NA,44225,"GNPS","Drug",7,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",666.2218344123
"289.1798","N/A","Positive","[M+H]+","1","DILDHNKDVHLEQB","[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3","C18H24O3",NA,NA,"DILDHNKDVHLEQB-XSSYPUMDSA-N",NA,NA,NA,"HMDB:HMDB00338-544%%CCMSLIB00000426740","2","703.895",NA,NA,NA,NA,NA,NA,NA,44010,"GNPS","Drug",24,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",288.1725206367
"649.5918","N/A","Positive","[M+H]+","1","NAACPBBQTFFYQB","CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]23[H])C1","C45H76O2",NA,NA,"NAACPBBQTFFYQB-VTXJRSQISA-N",NA,NA,NA,"HMDB:HMDB00610-830%%CCMSLIB00000426320","2","487.64",NA,NA,NA,NA,NA,NA,NA,43813,"GNPS","Drug",5,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",648.5845076838
"287.2369","N/A","Positive","[M+H]+","1","FPIPGXGPPPQFEQ","C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C","C20H30O",NA,NA,"FPIPGXGPPPQFEQ-BOOMUCAASA-N",NA,NA,NA,"HMDB:HMDB00305-519%%CCMSLIB00000426876","2","171.824",NA,NA,NA,NA,NA,NA,NA,44072,"GNPS","Drug",20,"consensus","Lipids and lipid-like molecules","Prenol lipids","Retinoids",286.2296415851
"61.0284","N/A","Positive","[M+H]+","1","QTBSBXVTEAMEQO","CC(O)=O","C2H4O2",NA,NA,"QTBSBXVTEAMEQO-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00042-70%%CCMSLIB00000426951","2","373.351",NA,NA,NA,NA,NA,NA,NA,44106,"GNPS","Drug",6,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acids",60.0211053726
"167.0703","N/A","Positive","[M+H]+","1","NMHMNPHRMNGLLB","OC(=O)CCC1=CC=C(O)C=C1","C9H10O3",NA,NA,"NMHMNPHRMNGLLB-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02199-2026%%CCMSLIB00000426884","2","564.043",NA,NA,NA,NA,NA,NA,NA,44078,"GNPS","Drug",17,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",166.0629701873
"32.0495","N/A","Positive","[M+H]+","1","BAVYZALUXZFZLV","CN","CH5N",NA,NA,"BAVYZALUXZFZLV-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB60291-261%%CCMSLIB00000427077","2","187.872",NA,NA,NA,NA,NA,NA,NA,44154,"GNPS","Drug",3,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",31.0421751657
"227.1026","N/A","Positive","[M+H]+","1","QSHWIQZFGQKFMA","NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1","C10H14N2O4",NA,NA,"QSHWIQZFGQKFMA-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00245-417%%CCMSLIB00000427224","2","430.181",NA,NA,NA,NA,NA,NA,NA,44212,"GNPS","Drug",18,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",226.0953329482
"140.9947","N/A","Positive","[M+H]+","1","LIPOUNRJVLNBCD","CC(=O)OP(O)(O)=O","C2H5O5P",NA,NA,"LIPOUNRJVLNBCD-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB01494-1614%%CCMSLIB00000427240","2","189.26",NA,NA,NA,NA,NA,NA,NA,44220,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic phosphoric acids and derivatives","Phosphate esters",139.987435781
"117.0546","N/A","Positive","[M+H]+","1","JOOXCMJARBKPKM","CC(=O)CCC(O)=O","C5H8O3",NA,NA,"JOOXCMJARBKPKM-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00720-1012%%CCMSLIB00000427218","2","379.545",NA,NA,NA,NA,NA,NA,NA,44207,"GNPS","Drug",8,"consensus","Organic acids and derivatives","Keto acids and derivatives","Gamma-keto acids and derivatives",116.0473201231
"179.1067","N/A","Positive","[M+H]+","1","BYHDDXPKOZIZRV","OC(=O)CCCCC1=CC=CC=C1","C11H14O2",NA,NA,"BYHDDXPKOZIZRV-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB02043-1967%%CCMSLIB00000427012","2","813.26",NA,NA,NA,NA,NA,NA,NA,44129,"GNPS","Drug",21,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",178.0993556936
"61.0396","N/A","Positive","[M+H]+","1","XSQUKJJJFZCRTK","NC(N)=O","CH4N2O",NA,NA,"XSQUKJJJFZCRTK-UHFFFAOYSA-N",NA,NA,NA,"HMDB:HMDB00294-500%%CCMSLIB00000427032","2","178.63",NA,NA,NA,NA,NA,NA,NA,44137,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Organic carbonic acids and derivatives","Ureas",60.0323387609
"281.2475","N/A","Positive","[M+H]+","1","GKJZMAHZJGSBKD","CCCCC/C=C\C=C\CCCCCCCCC(=O)O","C18H32O2",NA,NA,"GKJZMAHZJGSBKD-BLHCBFLLSA-N",NA,NA,NA,"Spectral%%CCMSLIB00005489553","2","23843600",NA,NA,NA,NA,NA,NA,NA,44237,"GNPS","Drug",183,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Lineolic acids and derivatives",280.2402062714
"263.1642","N/A","Positive","[M+H]+","1","WSSJONWNBBTCMG","CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O","C16H22O3",NA,NA,"WSSJONWNBBTCMG-UHFFFAOYSA-N",NA,NA,NA,"Homosalate%%CCMSLIB00000077207","2","49516",NA,NA,NA,NA,NA,NA,NA,44266,"GNPS","Drug",74,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",262.1568705725
"307.1904","N/A","Positive","[M+H]+","1","WWSNTLOVYSRDEL","O[C@H]1CCC=C2C1[C@@H](CC[C@](O3)([H])C[C@@H](O)CC3=O)[C@@H](C)C=C2","C18H26O4",NA,NA,"WWSNTLOVYSRDEL-FBWQAJLLSA-N",NA,NA,NA,"ML%%CCMSLIB00000478442","2","190696",NA,NA,NA,NA,NA,NA,NA,44271,"GNPS","Drug",115,"consensus","Organoheterocyclic compounds","Lactones","Delta valerolactones",306.183085323
"355.0635","N/A","Positive","[M+H]+","1","BELBBZDIHDAJOR","C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O","C19H14O5S",NA,NA,"BELBBZDIHDAJOR-UHFFFAOYSA-N",NA,NA,NA,"Phenolsulfonphthalein%%CCMSLIB00000579283","2","194360",NA,NA,NA,NA,NA,NA,NA,44280,"GNPS","Drug",187,"consensus","Organoheterocyclic compounds","Benzofurans","Benzofuranones",354.0561702499
"244.206","N/A","Positive","[M+H]+","1","JTJMJGYZQZDUJJ","C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3","C17H25N",NA,NA,"JTJMJGYZQZDUJJ-UHFFFAOYSA-N",NA,NA,NA,"Phencyclidine%%CCMSLIB00004721851","2","644791.943906",NA,NA,NA,NA,NA,NA,NA,44319,"GNPS","Drug",52,"consensus","Organic nitrogen compounds","Organonitrogen compounds","Amines",243.1986758077
"311.2006","N/A","Positive","[M+H]+","1","VBGLYOIFKLUMQG","CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C","C21H26O2",NA,NA,"VBGLYOIFKLUMQG-UHFFFAOYSA-N",NA,NA,NA,"Cannabinol%%CCMSLIB00004679366","2","4658036.334485",NA,NA,NA,NA,NA,NA,NA,44310,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",310.1932560788
"170.0213","N/A","Positive","[M+H]+","1","XDDAORKBJWWYJS","C(C(=O)O)NCP(=O)(O)O","C3H8NO5P",NA,NA,"XDDAORKBJWWYJS-UHFFFAOYSA-N",NA,NA,NA,"Glyphosate%%CCMSLIB00004721842","2","5120",NA,NA,NA,NA,NA,NA,NA,44315,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",169.0139848825
"260.0281","N/A","Positive","[M+H]+","1","YMHOBZXQZVXHBM","COC1=CC(=C(C=C1CCN)OC)Br","C10H14BrNO2",NA,NA,"YMHOBZXQZVXHBM-UHFFFAOYSA-N",NA,NA,NA,"4-Bromo-2,5-dimethoxyphenethylamine%%CCMSLIB00004721847","2","5398184.330441",NA,NA,NA,NA,NA,NA,NA,44318,"GNPS","Drug",22,"consensus","Benzenoids","Benzene and substituted derivatives","Methoxybenzenes",259.0207672988
"189.1386","N/A","Positive","[M+H]+","1","DMULVCHRPCFFGV","CN(C)CCC1=CNC2=CC=CC=C21","C12H16N2",NA,NA,"DMULVCHRPCFFGV-UHFFFAOYSA-N",NA,NA,NA,"N,N-Dimethyltryptamine%%CCMSLIB00005716597","2","1024004677.625",NA,NA,NA,NA,NA,NA,NA,44332,"GNPS","Drug",22,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",188.131324524
"180.1019","N/A","Positive","[M+H]+","1","VSDUZFOSJDMAFZ","COC(=O)C(N)Cc1ccccc1","C10H13NO2",NA,NA,"VSDUZFOSJDMAFZ-UHFFFAOYSA-N",NA,NA,NA,"Phenylalanine%%CCMSLIB00005723432","2","101428395.46094",NA,NA,NA,NA,NA,NA,NA,44337,"GNPS","Drug",16,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",179.0946046667
"189.1386","N/A","Positive","[M+H]+","1","ZXUMUPVQYAFTLF","CCC(CC1=CNC2=CC=CC=C21)N","C12H16N2",NA,NA,"ZXUMUPVQYAFTLF-UHFFFAOYSA-N",NA,NA,NA,"Alpha-Ethyltryptamine%%CCMSLIB00005787994","2","204001.695369",NA,NA,NA,NA,NA,NA,NA,44338,"GNPS","Drug",37,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",188.131324524
"91.039","N/A","Positive","[M+H]+","1","JVTAAEKCZFNVCJ","C[C@H](O)C(O)=O","C3H6O3",NA,NA,"JVTAAEKCZFNVCJ-REOHCLBHSA-N",NA,NA,NA,"(S)-LACTATE%%CCMSLIB00005883771","2","16643.620182",NA,NA,NA,NA,NA,NA,NA,44736,"GNPS","Drug",101,"consensus","Organic acids and derivatives","Hydroxy acids and derivatives","Alpha hydroxy acids and derivatives",90.0316700589
"243.1016","N/A","Positive","[M+H]+","1","RDJGLLICXDHJDY","CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1","C15H14O3",NA,NA,"RDJGLLICXDHJDY-UHFFFAOYSA-N",NA,NA,NA,"FenoprofenCa%%CCMSLIB00000005469","2","39079.071993",NA,NA,NA,NA,NA,NA,NA,45638,"GNPS","Drug",126,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",242.0942703157
"436.0728","N/A","Positive","[M+Na]+","1","LQOLIRLGBULYKD","CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O","C19H18ClN3O5S",NA,NA,"LQOLIRLGBULYKD-JKIFEVAISA-N",NA,NA,NA,"CloxacillinNa%%CCMSLIB00000006620","2","1025.085622",NA,NA,NA,NA,NA,NA,NA,45642,"GNPS","Drug",20,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",435.0655451039
"447.1594","N/A","Positive","[M+H]+","1","XGALLCVXEZPNRQ","C1(=C(C=C2C(=C1)N=CN=C2NC3=CC=C(C(=C3)Cl)F)OCCCN4CCOCC4)OC","C22H24ClFN4O3",NA,NA,"XGALLCVXEZPNRQ-UHFFFAOYSA-N",NA,NA,NA,"Gefitinib%%CCMSLIB00000078003","2","321012",NA,NA,NA,NA,NA,NA,NA,45645,"GNPS","Drug",135,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",446.1520725675
"421.0175","N/A","Positive","[M+H]+","1","BPQMGSKTAYIVFO","C1(=C(C=C(C=C1)NC(C2=CC=C(C=C2Cl)S(C)(=O)=O)=O)C3=NC=CC=C3)Cl","C19H14Cl2N2O3S",NA,NA,"BPQMGSKTAYIVFO-UHFFFAOYSA-N",NA,NA,NA,"Vismodegib%%CCMSLIB00000078016","2","1184896",NA,NA,NA,NA,NA,NA,NA,45650,"GNPS","Drug",156,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",420.0101944361
"393.2173","N/A","Positive","[M+H]+","1","PURKAOJPTOLRMP","C1=C(C(=CC(=C1C(C)(C)C)NC(C2C(C3=C(NC=2)C=CC=C3)=O)=O)O)C(C)(C)C","C24H28N2O3",NA,NA,"PURKAOJPTOLRMP-UHFFFAOYSA-N",NA,NA,NA,"Ivacaftor%%CCMSLIB00000078023","2","427556",NA,NA,NA,NA,NA,NA,NA,45653,"GNPS","Drug",151,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",392.2099687755
"535.1575","N/A","Positive","[M+H]+","1","ATALOFNDEOCMKK","N1NC(NC=1CN2[C@H]([C@H](OCC2)O[C@@H](C)C3C=C(C=C(C=3)C(F)(F)F)C(F)(F)F)C4C=CC(=CC=4)F)=O","C23H21F7N4O3",NA,NA,"ATALOFNDEOCMKK-OCCQLPPTSA-N",NA,NA,NA,"Aprepitant%%CCMSLIB00000078035","2","1032816",NA,NA,NA,NA,NA,NA,NA,45659,"GNPS","Impurity",175,"consensus","Organoheterocyclic compounds","Oxazinanes","Morpholines",534.1501639612
"607.3239","N/A","Positive","[M+H]+","1","VWUXBMIQPBEWFH","C1(C=CC2[C@@]3(CC[C@]4([C@H](CC[C@@]([C@]([C@@H](CC(C=1)=2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)3[H])4[H])O)C)[H])O","C32H47F5O3S",NA,NA,"VWUXBMIQPBEWFH-BQMFAUAUSA-N",NA,NA,NA,"Fulvestrant%%CCMSLIB00000078037","2","570148",NA,NA,NA,NA,NA,NA,NA,45660,"GNPS","Impurity",191,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",606.316583065
"259.0713","N/A","Positive","[M+H]+","1","UEJJHQNACJXSKW","O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13","C13H10N2O4",NA,NA,"UEJJHQNACJXSKW-UHFFFAOYSA-N",NA,NA,NA,"MLS000069353-01!Thalidomide50-35-1%%CCMSLIB00000085656","2","56576",NA,NA,NA,NA,NA,NA,NA,46532,"GNPS","Drug",167,"consensus","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",258.0640328198
"529.2284","N/A","Positive","[M+H]+","1","JWJOTENAMICLJG","C1C(N[C@]2([C@](C=1)([C@]3([C@@](CC2)([C@]4([C@](CC3)([C@@H](CC4)C(NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)=O)C)[H])[H])[H])C)[H])=O","C27H30F6N2O2",NA,NA,"JWJOTENAMICLJG-UUJLXMGASA-N",NA,NA,NA,"Dutasteride%%CCMSLIB00000078044","2","233476",NA,NA,NA,NA,NA,NA,NA,45666,"GNPS","Drug",177,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",528.2211234176
"241.1448","N/A","Positive","[M+H]+","1","DOUYETYNHWVLEO","CC(C)Cn1cnc2c(N)nc3ccccc3c12","C14H16N4",NA,NA,"DOUYETYNHWVLEO-UHFFFAOYSA-N",NA,NA,NA,"MLS000083577-01!Imiquimod%%CCMSLIB00000085381","2","678564",NA,NA,NA,NA,NA,NA,NA,46448,"GNPS","Drug",162,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Imidazoquinolines",240.1374725344
"244.1332","N/A","Positive","[M+H]+","1","YJYPHIXNFHFHND","C(C)(=O)NCCC1C=CC=C2C=CC(=CC=12)OC","C15H17NO2",NA,NA,"YJYPHIXNFHFHND-UHFFFAOYSA-N",NA,NA,NA,"Agomelatine%%CCMSLIB00000078064","2","816180",NA,NA,NA,NA,NA,NA,NA,45675,"GNPS","Drug",166,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acid derivatives",243.1259047951
"255.1128","N/A","Positive","[M+H]+","1","QEFAQIPZVLVERP","C(CC1C(=C(C=CC=1)C(C2C=CC=CC=2)=O)N)(=O)N","C15H14N2O2",NA,NA,"QEFAQIPZVLVERP-UHFFFAOYSA-N",NA,NA,NA,"Nepafenac%%CCMSLIB00000078069","2","1366548",NA,NA,NA,NA,NA,NA,NA,45678,"GNPS","Drug",166,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",254.105503704
"374.1221","N/A","Positive","[M+H]+","1","DTGLZDAWLRGWQN","C(C(C1C(=CC=CC=1)F)N2CCC3=C(C2)C=C(S3)OC(=O)C)(C4CC4)=O","C20H20FNO3S",NA,NA,"DTGLZDAWLRGWQN-UHFFFAOYSA-N",NA,NA,NA,"Prasugrel%%CCMSLIB00000078073","2","3051016",NA,NA,NA,NA,NA,NA,NA,45681,"GNPS","Drug",183,"consensus","Organoheterocyclic compounds","Thienopyridines","",373.1147684035
"490.0798","N/A","Positive","[M+H]+","1","GPXBXXGIAQBQNI","C1(=CN=C2C(=C1)C(=CN2)C(=O)C3=C(C(=CC=C3F)NS(=O)(=O)CCC)F)C4=CC=C(C=C4)Cl","C23H18ClF2N3O3S",NA,NA,"GPXBXXGIAQBQNI-UHFFFAOYSA-N",NA,NA,NA,"Vemurafenib%%CCMSLIB00000078077","2","687304",NA,NA,NA,NA,NA,NA,NA,45684,"GNPS","Drug",168,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",489.0725222597
"220.0968","N/A","Positive","[M+H]+","1","ZXNRTKGTQJPIJK","COc1ccc(cc1)C(=O)N2CCCC2=O","C12H13NO3",NA,NA,"ZXNRTKGTQJPIJK-UHFFFAOYSA-N",NA,NA,NA,"MLS000028591-01!%%CCMSLIB00000085246","2","28656",NA,NA,NA,NA,NA,NA,NA,46407,"GNPS","Drug",79,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",219.0895192888
"493.1969","N/A","Positive","[M+H]+","1","KJEBULYHNRNJTE","C1=CC=C(C=C1C2C(=C(NC(=C2C(OCCOC)=O)C)C)C(OC/C=C/C3=CC=CC=C3)=O)[N+](=O)[O-]","C27H28N2O7",NA,NA,"KJEBULYHNRNJTE-DHZHZOJOSA-N",NA,NA,NA,"Cilnidipine%%CCMSLIB00000078091","2","178876",NA,NA,NA,NA,NA,NA,NA,45692,"GNPS","Drug",151,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",492.1896272639
"175.0866","N/A","Positive","[M+H]+","1","QELUYTUMUWHWMC","C1(CC(N(N=1)C2=CC=CC=C2)=O)C","C10H10N2O",NA,NA,"QELUYTUMUWHWMC-UHFFFAOYSA-N",NA,NA,NA,"Edaravone%%CCMSLIB00000078097","2","119928",NA,NA,NA,NA,NA,NA,NA,45696,"GNPS","Impurity",153,"consensus","Organoheterocyclic compounds","Azolines","Pyrazolines",174.0792889535
"680.413","N/A","Positive","[M+H]+","1","BBAWEDCPNXPBQM","[C@@]12([C@](CN([C@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)NC3CC3)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)C4=NC=CN=C4)C5CCCCC5)(CCC2)[H])[H]","C36H53N7O6",NA,NA,"BBAWEDCPNXPBQM-WRWQEFDNSA-N",NA,NA,NA,"Telaprevir%%CCMSLIB00000078181","2","326636",NA,NA,NA,NA,NA,NA,NA,45733,"GNPS","Drug",171,"consensus","Organic acids and derivatives","Peptidomimetics","Hybrid peptides",679.4057084703
"335.1503","N/A","Positive","[M+H]+","1","GLBJJMFZWDBELO","C1=C2C(=CC=C1C3C(CC(NN=3)=O)C)NC(=N2)C4=CC=C(C=C4)OC","C19H18N4O2",NA,NA,"GLBJJMFZWDBELO-UHFFFAOYSA-N",NA,NA,NA,"Pimobendan%%CCMSLIB00000078186","2","867032",NA,NA,NA,NA,NA,NA,NA,45734,"GNPS","Drug",69,"consensus","Organoheterocyclic compounds","Benzimidazoles","Phenylbenzimidazoles",334.1429518428
"274.0822","N/A","Positive","[M+H]+","1","UVSMNLNDYGZFPF","C1=CC=C2C(=C1N)C(N(C2=O)C3C(NC(CC3)=O)=O)=O","C13H11N3O4",NA,NA,"UVSMNLNDYGZFPF-UHFFFAOYSA-N",NA,NA,NA,"Pomalidomide%%CCMSLIB00000078187","2","54828",NA,NA,NA,NA,NA,NA,NA,45735,"GNPS","Drug",126,"consensus","Organoheterocyclic compounds","Isoindoles and derivatives","Isoindolines",273.0749318571
"460.1979","N/A","Positive","[M+H]+","1","QNZCBYKSOIHPEH","N1=C(C2=C(N1C3=CC=C(C=C3)OC)C(N(CC2)C4=CC=C(C=C4)N5C(CCCC5)=O)=O)C(N)=O","C25H25N5O4",NA,NA,"QNZCBYKSOIHPEH-UHFFFAOYSA-N",NA,NA,NA,"Apixaban%%CCMSLIB00000078193","2","589716",NA,NA,NA,NA,NA,NA,NA,45739,"GNPS","Drug",166,"consensus","Organoheterocyclic compounds","Piperidines","Phenylpiperidines",459.1906303169
"496.2418","N/A","Positive","[M+H]+","1","PNCPYILNMDWPEY","C1=CC=C(C(=C1)OCCN[C@H](C)CC2=CC3=C(C(=C2)C(N)=O)N(CC3)CCCO)OCC(F)(F)F","C25H32F3N3O4",NA,NA,"PNCPYILNMDWPEY-QGZVFWFLSA-N",NA,NA,NA,"Silodosin%%CCMSLIB00000078203","2","400172",NA,NA,NA,NA,NA,NA,NA,45745,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolecarboxylic acids and derivatives",495.2344671312
"506.2319","N/A","Positive","[M+H]+","1","YMARZQAQMVYCKC","C1=C(C=CC(=C1)S(N(C[C@H]([C@@H](NC(O[C@@H]2COCC2)=O)CC3=CC=CC=C3)O)CC(C)C)(=O)=O)N","C25H35N3O6S",NA,NA,"YMARZQAQMVYCKC-OEMFJLHTSA-N",NA,NA,NA,"Amprenavir%%CCMSLIB00000078220","2","682608",NA,NA,NA,NA,NA,NA,NA,45755,"GNPS","Drug",171,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",505.2246325617
"245.0972","N/A","Positive","[M+H]+","1","SYTBZMRGLBWNTM","C[C@H](C(=O)O)c1ccc(c(F)c1)c2ccccc2","C15H13FO2",NA,NA,"SYTBZMRGLBWNTM-JTQLQIEISA-N",NA,NA,NA,"MLS001066337-01!(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic%%CCMSLIB00000085799","2","129688",NA,NA,NA,NA,NA,NA,NA,46577,"GNPS","Drug",157,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",244.0899338615
"502.2061","N/A","Positive","[M+H]+","1","WOZSCQDILHKSGG","C12=C(N=CN=C1N)N(C=N2)CCOCP(OCOC(C(C)(C)C)=O)(=O)OCOC(C(C)(C)C)=O","C20H32N5O8P",NA,NA,"WOZSCQDILHKSGG-UHFFFAOYSA-N",NA,NA,NA,"""Adefovir%%CCMSLIB00000078253","2","2473396",NA,NA,NA,NA,NA,NA,NA,45777,"GNPS","Drug",191,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",501.19882554
"199.0965","N/A","Positive","[M+H]+","1","HSRJKNPTNIJEKV","C1=CC(=C(C=C1)OCC(CO)O)OC","C10H14O4",NA,NA,"HSRJKNPTNIJEKV-UHFFFAOYSA-N",NA,NA,NA,"Guaifenesin%%CCMSLIB00000078269","2","38184",NA,NA,NA,NA,NA,NA,NA,45788,"GNPS","Drug",98,"consensus","Benzenoids","Phenol ethers","Anisoles",198.0891849378
"261.058","N/A","Positive","[M+H]+","1","MDKGKXOCJGEUJW","C1(=CC=C(C=C1)C(C(O)=O)C)C(C2SC=CC=2)=O","C14H12O3S",NA,NA,"MDKGKXOCJGEUJW-UHFFFAOYSA-N",NA,NA,NA,"Suprofen%%CCMSLIB00000078278","2","217948",NA,NA,NA,NA,NA,NA,NA,45793,"GNPS","Drug",165,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",260.0506909415
"316.0921","N/A","Positive","[M+H]+","1","WSPOMRSOLSGNFJ","C1=CC=C2C(=C1)SC3=C(C/2=C/CCN(C)C)C=C(C=C3)Cl","C18H18ClNS",NA,NA,"WSPOMRSOLSGNFJ-UHFFFAOYSA-N",NA,NA,NA,"Chlorprothixene%%CCMSLIB00000078284","2","2005764",NA,NA,NA,NA,NA,NA,NA,45795,"GNPS","Drug",174,"consensus","Organoheterocyclic compounds","Benzothiopyrans","1-benzothiopyrans",315.084823983
"719.3075","N/A","Positive","[M+H]+","1","YTZALCGQUPRCGW","C12NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C6[C@]5([C@@H](C(=CC=6)C(=O)OC)C(OC)=O)C)C(=C4CCC(OC)=O)C)C(=C3C)CCC(O)=O)=C(C=2C)C=C","C41H42N4O8",NA,NA,"YTZALCGQUPRCGW-ZSFNYQMMSA-N",NA,NA,NA,"Verteporfin%%CCMSLIB00000078286","2","591204",NA,NA,NA,NA,NA,NA,NA,45796,"GNPS","Drug",64,"consensus","Organoheterocyclic compounds","Tetrapyrroles and derivatives","Chlorins",718.3002403458
"213.9821","N/A","Positive","[M+H]+","1","WDFKMLRRRCGAKS","C1=C(C2=C(C(=C1Cl)O)N=CC=C2)Cl","C9H5Cl2NO",NA,NA,"WDFKMLRRRCGAKS-UHFFFAOYSA-N",NA,NA,NA,"Chloroxine%%CCMSLIB00000078311","2","70152",NA,NA,NA,NA,NA,NA,NA,45808,"GNPS","Drug",145,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Haloquinolines",212.9747952078
"250.1186","N/A","Positive","[M+H]+","1","RAOCRURYZCVHMG","C1(=CC=C2C(=C1)NC(=N2)NC(OC)=O)OCCC","C12H15N3O3",NA,NA,"RAOCRURYZCVHMG-UHFFFAOYSA-N",NA,NA,NA,"Oxibendazole%%CCMSLIB00000078315","2","2078552",NA,NA,NA,NA,NA,NA,NA,45810,"GNPS","Drug",116,"consensus","Organoheterocyclic compounds","Benzimidazoles","2-benzimidazolylcarbamic acid esters",249.1113173634
"181.0794","N/A","Positive","[M+H]+","1","VRDIULHPQTYCLN","CCCc1cc(ccn1)C(=N)S","C9H12N2S",NA,NA,"VRDIULHPQTYCLN-UHFFFAOYSA-N",NA,NA,NA,"MLS001201789-01!Ektebin%%CCMSLIB00000085618","2","529236",NA,NA,NA,NA,NA,NA,NA,46519,"GNPS","Drug",132,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","",180.0720950856
"285.1598","N/A","Positive","[M+H]+","1","BGDKAVGWHJFAGW","CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2","C17H20N2O2",NA,NA,"BGDKAVGWHJFAGW-UHFFFAOYSA-N",NA,NA,NA,"MLS001306442-01!%%CCMSLIB00000085075","2","265592",NA,NA,NA,NA,NA,NA,NA,46351,"GNPS","Drug",146,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylacetamides",284.1524538966
"317.2475","N/A","Positive","[M+H]+","1","ORNBQBCIOKFOEO","C1[C@@H](CC2[C@](C1)([C@]3([C@@](CC=2)([C@]4([C@](CC3)([C@@H](CC4)C(=O)C)C)[H])[H])[H])C)O","C21H32O2",NA,NA,"ORNBQBCIOKFOEO-SPKZCENISA-N",NA,NA,NA,"Pregnenolone%%CCMSLIB00000078343","2","39936",NA,NA,NA,NA,NA,NA,NA,45824,"GNPS","Drug",131,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",316.2402062714
"262.0629","N/A","Positive","[M+H]+","1","YEZNLOUZAIOMLT","Cc1c(Cl)cccc1Nc2ccccc2C(=O)O","C14H12ClNO2",NA,NA,"YEZNLOUZAIOMLT-UHFFFAOYSA-N",NA,NA,NA,"MLS000028531-01!TOLFENAMIC%%CCMSLIB00000085907","2","1111704",NA,NA,NA,NA,NA,NA,NA,46608,"GNPS","Drug",190,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",261.0556323446
"256.0968","N/A","Positive","[M+H]+","1","TVQZAMVBTVNYLA","C1=CN=C2C(=C1)CC3=C(O2)C=CC(=C3)C(C(O)=O)C","C15H13NO3",NA,NA,"TVQZAMVBTVNYLA-UHFFFAOYSA-N",NA,NA,NA,"Pranoprofen%%CCMSLIB00000078359","2","579744",NA,NA,NA,NA,NA,NA,NA,45836,"GNPS","Drug",163,"consensus","Organoheterocyclic compounds","Benzopyrans","1-benzopyrans",255.0895192888
"448.1322","N/A","Positive","[M+H]+","1","JUZYLCPPVHEVSV","C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C=C2OC)N(C=C(C3=O)C(O)=O)[C@@H](C(C)C)CO","C23H23ClFNO5",NA,NA,"JUZYLCPPVHEVSV-LJQANCHMSA-N",NA,NA,NA,"Elvitegravir%%CCMSLIB00000078379","2","642960",NA,NA,NA,NA,NA,NA,NA,45846,"GNPS","Drug",164,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",447.124854764
"445.163","N/A","Positive","[M+H]+","1","CZFFBEXEKNGXKS","N1(C(=NC(=C(C1=O)O)C(NCC2=CC=C(C=C2)F)=O)C(NC(C3=NN=C(O3)C)=O)(C)C)C","C20H21FN6O5",NA,NA,"CZFFBEXEKNGXKS-UHFFFAOYSA-N",NA,NA,NA,"Raltegravir%%CCMSLIB00000078384","2","398880",NA,NA,NA,NA,NA,NA,NA,45848,"GNPS","Drug",154,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",444.1557220158
"274.0299","N/A","Positive","[M+H]+","1","WEQAYVWKMWHEJO","C1=C(C=CC(=C1)C2S(CCC(N2C)=O)(=O)=O)Cl","C11H12ClNO3S",NA,NA,"WEQAYVWKMWHEJO-UHFFFAOYSA-N",NA,NA,NA,"Chlormezanone%%CCMSLIB00000078391","2","138892",NA,NA,NA,NA,NA,NA,NA,45852,"GNPS","Drug",163,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",273.0226176567
"371.0793","N/A","Positive","[M+H]+","1","ALLWOAVDORUJLA","C1(C(NC(CC2=CC(NC3=C2C=CC=C3)=O)C(=O)O)=O)=CC=C(C=C1)Cl","C19H15ClN2O4",NA,NA,"ALLWOAVDORUJLA-UHFFFAOYSA-N",NA,NA,NA,"Rebamipide%%CCMSLIB00000078401","2","601780",NA,NA,NA,NA,NA,NA,NA,45855,"GNPS","Drug",159,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",370.0720106903
"320.041","N/A","Positive","[M+H]+","1","CHNUOJQWGUIOLD","C1=CC=CC(=C1)/C=C(/C=C2\SC(N(C2=O)CC(O)=O)=S)C","C15H13NO3S2",NA,NA,"CHNUOJQWGUIOLD-SMTGYRLFSA-N",NA,NA,NA,"Epalrestat%%CCMSLIB00000078402","2","23636",NA,NA,NA,NA,NA,NA,NA,45856,"GNPS","Drug",67,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",319.0336606688
"371.9874","N/A","Positive","[M+H]+","1","WLHQHAUOOXYABV","CN1C(=C(O)c2sc(Cl)cc2S1(=O)=O)C(=O)Nc3ccccn3","C13H10ClN3O4S2",NA,NA,"WLHQHAUOOXYABV-UHFFFAOYSA-N",NA,NA,NA,"MLS001165721-01!lornoxicam%%CCMSLIB00000085240","2","500508",NA,NA,NA,NA,NA,NA,NA,46405,"GNPS","Drug",149,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",370.980100915
"432.1952","N/A","Positive","[M+H]+","1","KMZQAVXSMUKBPD","C1=C(N=CC=C1CN2CCCCC2)OC/C=C\CNC(CS(=O)CC3=CC=CO3)=O","C22H29N3O4S",NA,NA,"KMZQAVXSMUKBPD-GORDUTHDSA-N",NA,NA,NA,"Lafutidine%%CCMSLIB00000078416","2","662488",NA,NA,NA,NA,NA,NA,NA,45863,"GNPS","Drug",170,"consensus","Organic oxygen compounds","Organooxygen compounds","Ethers",431.1878531249
"456.0975","N/A","Positive","[M+H]+","1","KPBZROQVTHLCDU","CCCC(OCOC(C1=C(NC(=C(C1C2=CC=CC(=C2Cl)Cl)C(OC)=O)C)C)=O)=O","C21H23Cl2NO6",NA,NA,"KPBZROQVTHLCDU-UHFFFAOYSA-N",NA,NA,NA,"Cleviprex%%CCMSLIB00000078425","2","174720",NA,NA,NA,NA,NA,NA,NA,45867,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",455.0902188961
"379.1652","N/A","Positive","[M+H]+","1","OUJTZYPIHDYQMC","[C@@H](OC1=NC(=CC(=N1)C)C)(C(O)=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC","C22H22N2O4",NA,NA,"OUJTZYPIHDYQMC-LJQANCHMSA-N",NA,NA,NA,"Ambrisentan%%CCMSLIB00000078432","2","1509856",NA,NA,NA,NA,NA,NA,NA,45870,"GNPS","Drug",191,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",378.157933205
"433.2147","N/A","Positive","[M+H]+","1","PVLJETXTTWAYEW","C1(NC(C=CN=1)=O)N(C)C2CCN(CC2)C3=NC4C(N3CC5C=CC(=CC=5)F)=CC=CC=4","C24H25FN6O",NA,NA,"PVLJETXTTWAYEW-UHFFFAOYSA-N",NA,NA,NA,"Mizolastine%%CCMSLIB00000078438","2","44768",NA,NA,NA,NA,NA,NA,NA,45872,"GNPS","Drug",88,"consensus","Organoheterocyclic compounds","Benzimidazoles","",432.2073636558
"628.3242","N/A","Positive","[M+H]+","1","KSGXQBZTULBEEQ","C1(=CC=C(C=C1)NCC2N(C3=C(N=2)C=C(C=C3)C(N(CCC(OCC)=O)C4=CC=CC=N4)=O)C)/C(=N\C(OCCCCCC)=O)N","C34H41N7O5",NA,NA,"KSGXQBZTULBEEQ-UHFFFAOYSA-N",NA,NA,NA,"BIBR-1048%%CCMSLIB00000078455","2","122540",NA,NA,NA,NA,NA,NA,NA,45878,"GNPS","Drug",146,"consensus","Organoheterocyclic compounds","Benzimidazoles","",627.316893463
"443.1714","N/A","Positive","[M+H]+","1","XDXWLKQMMKQXPV","C1=C(C(=C(C=C1)C2=CC=CC(=C2)C(O)=O)O)N/N=C3/C(N(N=C3C)C4=CC=C(C(=C4)C)C)=O","C25H22N4O4",NA,NA,"XDXWLKQMMKQXPV-HPNDGRJYSA-N",NA,NA,NA,"Eltrombopag%%CCMSLIB00000078458","2","134092",NA,NA,NA,NA,NA,NA,NA,45879,"GNPS","Drug",186,"consensus","Benzenoids","Benzene and substituted derivatives","Biphenyls and derivatives",442.1640812154
"370.1373","N/A","Positive","[M+H]+","1","XBJBPGROQZJDOJ","C1(=CN(C2=C(C1=O)C=C(C(=C2F)N3CCN(CC3)C)F)CCF)C(=O)O","C17H18F3N3O3",NA,NA,"XBJBPGROQZJDOJ-UHFFFAOYSA-N",NA,NA,NA,"Fleroxacin%%CCMSLIB00000078478","2","105364",NA,NA,NA,NA,NA,NA,NA,45884,"GNPS","Drug",149,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",369.1300020597
"611.2864","N/A","Positive","[M+H]+","1","ANEBWFXPVPTEET","C1(=CC(=CC=C1)C2C(=C(NC(=C2C(OCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)=O)C)C)C(=O)OC)[N+]([O-])=O","C35H38N4O6",NA,NA,"ANEBWFXPVPTEET-UHFFFAOYSA-N",NA,NA,NA,"Manidipine%%CCMSLIB00000078484","2","53780",NA,NA,NA,NA,NA,NA,NA,45887,"GNPS","Drug",79,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",610.2791109732
"449.1626","N/A","Positive","[M+H]+","1","GYHCTFXIZSNGJT","C(C1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2C)C)(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O","C26H25ClN2O3",NA,NA,"GYHCTFXIZSNGJT-UHFFFAOYSA-N",NA,NA,NA,"Tolvaptan%%CCMSLIB00000078524","2","143860",NA,NA,NA,NA,NA,NA,NA,45904,"GNPS","Drug",137,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",448.1553463892
"270.2176","N/A","Positive","[M+H]+","1","ZULJGOSFKWFVRX","C(C(=O)NCCN(C(C)C)C(C)C)N1C(CCC1)=O","C14H27N3O2",NA,NA,"ZULJGOSFKWFVRX-UHFFFAOYSA-N",NA,NA,NA,"Pramiracetam%%CCMSLIB00000078525","2","62508",NA,NA,NA,NA,NA,NA,NA,45905,"GNPS","Drug",64,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",269.2103031265
"321.0192","N/A","Positive","[M+H]+","1","WDRYRZXSPDWGEB","OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13","C15H10Cl2N2O2",NA,NA,"WDRYRZXSPDWGEB-UHFFFAOYSA-N",NA,NA,NA,"MLS000028822-01!LONIDAMINE%%CCMSLIB00000085191","2","219008",NA,NA,NA,NA,NA,NA,NA,46385,"GNPS","Drug",159,"consensus","Organoheterocyclic compounds","Benzopyrazoles","Indazoles",320.0119089956
"463.0854","N/A","Positive","[M+H]+","1","JZCPYUJPEARBJL","N1(N=C(C(=C1C2C=CC(=CC=2)Cl)C)C(=O)NN3CCCCC3)C4C(=CC(=CC=4)Cl)Cl","C22H21Cl3N4O",NA,NA,"JZCPYUJPEARBJL-UHFFFAOYSA-N",NA,NA,NA,"Rimonabant%%CCMSLIB00000078538","2","1321040",NA,NA,NA,NA,NA,NA,NA,45911,"GNPS","Drug",154,"consensus","Organoheterocyclic compounds","Azoles","Pyrazoles",462.078070447
"836.3852","N/A","Positive","[M+H]+","1","BMQGVNUXMIRLCK","[C@@]12([C@@]([C@]3([C@@](C[C@H]1OC)(OC3)[H])OC(=O)C)([C@H]([C@]4(C[C@@H](C(=C([C@H](C2=O)OC)C4(C)C)C)OC([C@@H]([C@@H](NC(OC(C)(C)C)=O)C5=CC=CC=C5)O)=O)O)OC(=O)C6=CC=CC=C6)[H])C","C45H57NO14",NA,NA,"BMQGVNUXMIRLCK-VCPXPHFHSA-N",NA,NA,NA,"Cabazitaxel%%CCMSLIB00000078540","2","210576",NA,NA,NA,NA,NA,NA,NA,45912,"GNPS","Drug",197,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",835.3778815443
"325.1547","N/A","Positive","[M+H]+","1","MTHORRSSURHQPZ","C(C(C)(OCC1=NN(C2C=CC=CC1=2)CC3C=CC=CC=3)C)(=O)O","C19H20N2O3",NA,NA,"MTHORRSSURHQPZ-UHFFFAOYSA-N",NA,NA,NA,"Bindarit%%CCMSLIB00000078547","2","132092",NA,NA,NA,NA,NA,NA,NA,45916,"GNPS","Drug",144,"consensus","Organoheterocyclic compounds","Benzopyrazoles","Indazoles",324.1473685187
"583.2551","N/A","Positive","[M+H]+","1","ZKFQEACEUNWPMT","C1(=C(C(C(=C(N1)C)C(=O)OC(C)C)C2C=C(C=CC=2)[N+](=O)[O-])C(=O)OC3CN(C3)C(C4C=CC=CC=4)C5C=CC=CC=5)N","C33H34N4O6",NA,NA,"ZKFQEACEUNWPMT-UHFFFAOYSA-N",NA,NA,NA,"Azelnidipine%%CCMSLIB00000078559","2","1540164",NA,NA,NA,NA,NA,NA,NA,45918,"GNPS","Drug",72,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",582.2478108448
"367.1095","N/A","Positive","[M+H]+","1","KUCQYCKVKVOKAY","C1([C@@H]2CC[C@H](CC2)C3=CC=C(C=C3)Cl)C(C4=C(C(C=1O)=O)C=CC=C4)=O","C22H19ClO3",NA,NA,"KUCQYCKVKVOKAY-CTYIDZIISA-N",NA,NA,NA,"Atovaquone%%CCMSLIB00000078570","2","75132",NA,NA,NA,NA,NA,NA,NA,45921,"GNPS","Drug",181,"consensus","Benzenoids","Naphthalenes","Naphthoquinones",366.1022481862
"361.1558","N/A","Positive","[M+H]+","1","JYJTVFIEFKZWCJ","C12C(C(=CN3C(CCC(=C31)C(=C(C=2)F)N4CCC(CC4)O)C)C(=O)O)=O","C19H21FN2O4",NA,NA,"JYJTVFIEFKZWCJ-UHFFFAOYSA-N",NA,NA,NA,"Nadifloxacin%%CCMSLIB00000078577","2","726948",NA,NA,NA,NA,NA,NA,NA,45922,"GNPS","Drug",118,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Quinoline carboxylic acids",360.1485113729
"528.2163","N/A","Positive","[M+H]+","1","LLJFMFZYVVLQKT","C1(C=CC(=CC=1)CCN2C(C3C=C(C=CC(C(C2=O)(C)C)=3)OC)=O)S(=O)(=O)NC(=O)NC4CCCCC4","C27H33N3O6S",NA,NA,"LLJFMFZYVVLQKT-UHFFFAOYSA-N",NA,NA,NA,"Gliquidone%%CCMSLIB00000078589","2","365960",NA,NA,NA,NA,NA,NA,NA,45928,"GNPS","Drug",184,"consensus","Organoheterocyclic compounds","Isoquinolines and derivatives","1,3-isoquinolinediones",527.2089824975
"311.2006","N/A","Positive","[M+H]+","1","VWAUPFMBXBWEQY","C1C(C=C2C(C1)=C3[C@@](CC2)([C@]4([C@](C=C3)([C@](CC4)(CC=C)O)C)[H])[H])=O","C21H26O2",NA,NA,"VWAUPFMBXBWEQY-IVAOSVALSA-N",NA,NA,NA,"Altrenogest%%CCMSLIB00000078596","2","483904",NA,NA,NA,NA,NA,NA,NA,45929,"GNPS","Drug",185,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",310.1932560788
"397.1693","N/A","Positive","[M+H]+","1","PBAPPPCECJKMCM","S1C(=NC(=C1)CC(=O)NC2C=CC(=CC=2)CCNC[C@@H](C3C=CC=CC=3)O)N","C21H24N4O2S",NA,NA,"PBAPPPCECJKMCM-IBGZPJMESA-N",NA,NA,NA,"Mirabegron%%CCMSLIB00000078618","2","50124",NA,NA,NA,NA,NA,NA,NA,45933,"GNPS","Impurity",79,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",396.1619727254
"274.071","N/A","Positive","[M+H]+","1","MIQPIUSUKVNLNT","C1(C(C2=CC=C(C=C2)C)=O)C=C(C(=C(C=1)O)O)[N+](=O)[O-]","C14H11NO5",NA,NA,"MIQPIUSUKVNLNT-UHFFFAOYSA-N",NA,NA,NA,"Tolcapone%%CCMSLIB00000078626","2","86704",NA,NA,NA,NA,NA,NA,NA,45936,"GNPS","Drug",98,"consensus","Benzenoids","Benzene and substituted derivatives","Benzophenones",273.0636984688
"286.1108","N/A","Positive","[M+H]+","1","DBABZHXKTCFAPX","CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O","C13H19NO4S",NA,NA,"DBABZHXKTCFAPX-UHFFFAOYSA-N",NA,NA,NA,"MLS001076472-01!57-66-9%%CCMSLIB00000085057","2","27948",NA,NA,NA,NA,NA,NA,NA,46343,"GNPS","Drug",129,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",285.1034547935
"362.1387","N/A","Positive","[M+H]+","1","KHOITXIGCFIULA","CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3","C22H19NO4",NA,NA,"KHOITXIGCFIULA-UHFFFAOYSA-N",NA,NA,NA,"MLS000069729-01!603-50-9%%CCMSLIB00000085931","2","2203308",NA,NA,NA,NA,NA,NA,NA,46612,"GNPS","Drug",64,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",361.1313841035
"229.1223","N/A","Positive","[M+H]+","1","BLXXJMDCKKHMKV","COc1ccc2cc(CCC(=O)C)ccc2c1","C15H16O2",NA,NA,"BLXXJMDCKKHMKV-UHFFFAOYSA-N",NA,NA,NA,"MLS000069541-01!NABUMETONE%%CCMSLIB00000086097","2","47160",NA,NA,NA,NA,NA,NA,NA,46651,"GNPS","Drug",161,"consensus","Benzenoids","Naphthalenes","",228.1150057578
"518.3299","N/A","Positive","[M+H]+","1","STZYTFJPGGDRJD","[C@]12(CC[C@@](N1C)(C[C@H](C2)SCC(O[C@@H]3C[C@]([C@H]([C@@H]([C@]45[C@]([C@@]3(C)[C@H](CC4)C)(C(CC5)=O)[H])C)O)(C)C=C)=O)[H])[H]","C30H47NO4S",NA,NA,"STZYTFJPGGDRJD-FAJFTSBPSA-N",NA,NA,NA,"Retapamulin%%CCMSLIB00000078643","2","1623508",NA,NA,NA,NA,NA,NA,NA,45943,"GNPS","Drug",187,"consensus","Lipids and lipid-like molecules","Prenol lipids","Diterpenoids",517.3225556923
"359.9641","N/A","Positive","[M+H]+","1","CESYKOGBSMNBPD","C1(=C(C=C2C(=C1)S(N(C(N2)CCl)C)(=O)=O)Cl)S(=O)(=O)N","C9H11Cl2N3O4S2",NA,NA,"CESYKOGBSMNBPD-UHFFFAOYSA-N",NA,NA,NA,"Methyclothiazide%%CCMSLIB00000078644","2","50028",NA,NA,NA,NA,NA,NA,NA,45944,"GNPS","Drug",139,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",358.9567786571
"523.1934","N/A","Positive","[M+H]+","1","OEKWJQXRCDYSHL","N1(C2=C(C(N[C@H]3[C@@H](C4=CC(F)=C(C=C4)F)C3)=NC(=N2)SCCC)N=N1)[C@H]5[C@@H]([C@@H](O)[C@H](C5)OCCO)O","C23H28F2N6O4S",NA,NA,"OEKWJQXRCDYSHL-MGXMICMRSA-N",NA,NA,NA,"Ticagrelor%%CCMSLIB00000078650","2","371460",NA,NA,NA,NA,NA,NA,NA,45947,"GNPS","Drug",180,"consensus","Organoheterocyclic compounds","Triazolopyrimidines","",522.1860565084
"810.4554","N/A","Positive","[M+K]+","1","KASDHRXLYQOAKZ","[C@H]1(C[C@@H](CC[C@H]1Cl)/C=C(/[C@@H]2[C@@H]([C@@H](O)CC(=O)[C@H](CC)/C=C(/C[C@@H](C[C@@H]([C@H]3[C@H](C[C@H]([C@](C(C(N4[C@](C(O2)=O)(CCCC4)[H])=O)=O)(O3)O)C)OC)OC)C)C)C)C)OC","C43H68ClNO11",NA,NA,"KASDHRXLYQOAKZ-RNZHFBRZSA-N",NA,NA,NA,"Pimecrolimus%%CCMSLIB00000078653","2","16764",NA,NA,NA,NA,NA,NA,NA,45949,"GNPS","Drug",50,"consensus","Phenylpropanoids and polyketides","Macrolide lactams","",809.4480657411
"303.1591","N/A","Positive","[M+H]+","1","HCZKYJDFEPMADG","OC1=C(O)C=CC(C[C@@H](C)[C@@H](C)CC2=CC=C(O)C(O)=C2)=C1","C18H22O4",NA,NA,"HCZKYJDFEPMADG-TXEJJXNPSA-N",NA,NA,NA,"NCGC00015741-06!NORDIHYDROGUAIARETIC%%CCMSLIB00000078777","2","20688",NA,NA,NA,NA,NA,NA,NA,45952,"GNPS","Drug",76,"consensus","Lignans, neolignans and related compounds","Dibenzylbutane lignans","",302.1517851946
"268.1332","N/A","Positive","[M+H]+","1","BGOQGUHWXBGXJW","Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O","C17H17NO2",NA,NA,"BGOQGUHWXBGXJW-RHSMWYFYSA-N",NA,NA,NA,"""Benzo[a]phenanthridine-10,11-diol,%%CCMSLIB00000079098","2","858520",NA,NA,NA,NA,NA,NA,NA,46092,"GNPS","Drug",179,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Benzoquinolines",267.1259047951
"302.1975","N/A","Positive","[M+H]+","1","IKBKZGMPCYNSLU","CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12","C16H23N5O",NA,NA,"IKBKZGMPCYNSLU-UHFFFAOYSA-N",NA,NA,NA,"TEGASEROD%%CCMSLIB00000079121","2","170924",NA,NA,NA,NA,NA,NA,NA,46107,"GNPS","Drug",165,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indoles",301.1902363864
"299.1503","N/A","Positive","[M+H]+","1","OQDPVLVUJFGPGQ","C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3","C16H18N4O2",NA,NA,"OQDPVLVUJFGPGQ-UHFFFAOYSA-N",NA,NA,NA,"Piribedil%%CCMSLIB00000079197","2","802300",NA,NA,NA,NA,NA,NA,NA,46156,"GNPS","Drug",24,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",298.1429518428
"213.091","N/A","Positive","[M+H]+","1","PYHXGXCGESYPCW","OC(=O)C(c1ccccc1)c2ccccc2","C14H12O2",NA,NA,"PYHXGXCGESYPCW-UHFFFAOYSA-N",NA,NA,NA,"""MLS001066368-01!2,2-diphenylacetic%%CCMSLIB00000079483","2","8692",NA,NA,NA,NA,NA,NA,NA,46204,"GNPS","Drug",29,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",212.0837056294
"549.3058","N/A","Positive","[M+Na]+","1","PMTSPAGBAFCORP","COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C2)C1O","C30H44O9",NA,NA,"PMTSPAGBAFCORP-UHFFFAOYSA-N",NA,NA,NA,"MLS002695970-01!%%CCMSLIB00000079914","2","44524",NA,NA,NA,NA,NA,NA,NA,46220,"GNPS","Drug",144,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid lactones",548.2985090113
"371.1853","N/A","Positive","[M+H]+","1","NIDRYBLTWYFCFV","CCCc1cc(=O)oc2c3C(O)C(C)C(C)Oc3c4C=CC(C)(C)Oc4c12","C22H26O5",NA,NA,"NIDRYBLTWYFCFV-UHFFFAOYSA-N",NA,NA,NA,"MLS000756699-01!%%CCMSLIB00000080054","2","385364",NA,NA,NA,NA,NA,NA,NA,46228,"GNPS","Drug",197,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Pyranocoumarins",370.1779999451
"267.1088","N/A","Positive","[M+H]+","1","HDZZVAMISRMYHH","Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O","C11H14N4O4",NA,NA,"HDZZVAMISRMYHH-KCGFPETGSA-N",NA,NA,NA,"MLS001074702-01!%%CCMSLIB00000080127","2","26168",NA,NA,NA,NA,NA,NA,NA,46231,"GNPS","Drug",64,"consensus","Nucleosides, nucleotides, and analogues","Pyrrolopyrimidine nucleosides and nucleotides","",266.1014809586
"697.2159","N/A","Positive","[M+H]+","1","FJAQNRBDVKIIKK","COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc3ccc4c(O)c(NC(=O)c5ccc(O)c(CC=C(C)C)c5)c(=O)oc4c3Cl)OC1(C)C","C35H37ClN2O11",NA,NA,"FJAQNRBDVKIIKK-UHFFFAOYSA-N",NA,NA,NA,"MLS000756558-01!%%CCMSLIB00000080438","2","284352",NA,NA,NA,NA,NA,NA,NA,46240,"GNPS","Drug",112,"consensus","Phenylpropanoids and polyketides","Coumarins and derivatives","Coumarin glycosides",696.2085637512
"305.1972","N/A","Positive","[M+H]+","1","FFBDFADSZUINTG","CCCn1c(=O)n(CCC)c2[nH]c(nc2c1=O)C3CCCC3","C16H24N4O2",NA,NA,"FFBDFADSZUINTG-UHFFFAOYSA-N",NA,NA,NA,"""MLS001076525-01!8-CYCLOPENTYL-1,3-DIPROPYLXANTHINE""%%CCMSLIB00000084740","2","1848652",NA,NA,NA,NA,NA,NA,NA,46246,"GNPS","Drug",185,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",304.1899020354
"373.201","N/A","Positive","[M+H]+","1","YJPIDPAGJSWWBE","C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1OC(=O)CCC(=O)O","C22H28O5",NA,NA,"YJPIDPAGJSWWBE-FNIAAEIWSA-N",NA,NA,NA,"MLS001077317-01!17BETA-ESTRADIOL%%CCMSLIB00000084741","2","128956",NA,NA,NA,NA,NA,NA,NA,46247,"GNPS","Drug",156,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",372.1936500093
"420.0969","N/A","Positive","[M+H]+","1","RKLNONIVDFXQRX","OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3","C21H23BrFNO2",NA,NA,"RKLNONIVDFXQRX-UHFFFAOYSA-N",NA,NA,NA,"MLS002153852-01!Bromperidol10457-90-6%%CCMSLIB00000084800","2","272468",NA,NA,NA,NA,NA,NA,NA,46266,"GNPS","Drug",152,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",419.0895957877
"381.1252","N/A","Positive","[M+H]+","1","BFPSDSIWYFKGBC","COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl","C23H21ClO3",NA,NA,"BFPSDSIWYFKGBC-UHFFFAOYSA-N",NA,NA,NA,"MLS000028625-01!569-57-3%%CCMSLIB00000084812","2","85156",NA,NA,NA,NA,NA,NA,NA,46268,"GNPS","Drug",186,"consensus","Phenylpropanoids and polyketides","Stilbenes","",380.1178982504
"255.1016","N/A","Positive","[M+H]+","1","ZPAKPRAICRBAOD","OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2","C16H14O3",NA,NA,"ZPAKPRAICRBAOD-UHFFFAOYSA-N",NA,NA,NA,"MLS001074090-01!FENBUFEN%%CCMSLIB00000084829","2","123464",NA,NA,NA,NA,NA,NA,NA,46275,"GNPS","Drug",177,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",254.0942703157
"231.1492","N/A","Positive","[M+H]+","1","ZJVFLBOZORBYFE","CC(C)C(=O)c1c(nn2ccccc12)C(C)C","C14H18N2O",NA,NA,"ZJVFLBOZORBYFE-UHFFFAOYSA-N",NA,NA,NA,"MLS000862198-01!Ibudilast%%CCMSLIB00000084844","2","474908",NA,NA,NA,NA,NA,NA,NA,46281,"GNPS","Drug",153,"consensus","Organoheterocyclic compounds","Pyrazolopyridines","",230.1418892103
"215.1179","N/A","Positive","[M+H]+","1","RERZNCLIYCABFS","COc1ccc2c3CCN=C(C)c3[nH]c2c1","C13H14N2O",NA,NA,"RERZNCLIYCABFS-UHFFFAOYSA-N",NA,NA,NA,"MLS001148231-01!HARMALINE%%CCMSLIB00000084854","2","734924",NA,NA,NA,NA,NA,NA,NA,46285,"GNPS","Drug",159,"consensus","Alkaloids and derivatives","Harmala alkaloids","",214.1105890819
"257.084","N/A","Positive","[M+H]+","1","WNAQOLSMVPFGTE","Cc1nc2ccccc2n1Cc3ccc(Cl)cc3","C15H13ClN2",NA,NA,"WNAQOLSMVPFGTE-UHFFFAOYSA-N",NA,NA,NA,"MLS001240197-01!1-(4-Chloro-benzyl)-2-methyl-1H-benzoimidazole%%CCMSLIB00000084856","2","528496",NA,NA,NA,NA,NA,NA,NA,46286,"GNPS","Drug",114,"consensus","Organoheterocyclic compounds","Benzimidazoles","",256.0767021377
"191.0451","N/A","Positive","[M+H]+","1","RJIWZDNTCBHXAL","Oc1ccc([N+](=O)[O-])c2cccnc12","C9H6N2O3",NA,NA,"RJIWZDNTCBHXAL-UHFFFAOYSA-N",NA,NA,NA,"MLS000069750-01!8-HYDROXY-5-NITROQUINOLINE%%CCMSLIB00000084858","2","55856",NA,NA,NA,NA,NA,NA,NA,46288,"GNPS","Drug",150,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Nitroquinolines and derivatives",190.0378180693
"282.1125","N/A","Positive","[M+H]+","1","RJMIEHBSYVWVIN","CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O","C17H15NO3",NA,NA,"RJMIEHBSYVWVIN-UHFFFAOYSA-N",NA,NA,NA,"MLS000069761-01!ALPHA-METHYL-P-[1-OXO-2-ISOINDOLINYL]-BENZENEACETIC%%CCMSLIB00000084881","2","209572",NA,NA,NA,NA,NA,NA,NA,46291,"GNPS","Drug",170,"consensus","Phenylpropanoids and polyketides","Phenylpropanoic acids","",281.105169353
"328.0138","N/A","Positive","[M+H]+","1","BDYYDXJSHYEDGB","CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1","C14H11Cl2NO4",NA,NA,"BDYYDXJSHYEDGB-UHFFFAOYSA-N",NA,NA,NA,"""MLS001148648-01!2,2-DICHLORO-N-[4-HYDROXYPHENYL]-N-METHYLACETAMIDE%%CCMSLIB00000084887","2","51536",NA,NA,NA,NA,NA,NA,NA,46292,"GNPS","Drug",99,"consensus","Benzenoids","Phenol esters","",327.0064892667
"242.1036","N/A","Positive","[M+H]+","1","KRWMERLEINMZFT","Nc1nc(OCc2ccccc2)c3[nH]cnc3n1","C12H11N5O",NA,NA,"KRWMERLEINMZFT-UHFFFAOYSA-N",NA,NA,NA,"MLS000859930-01!O6-Benzylguanine%%CCMSLIB00000084960","2","110516",NA,NA,NA,NA,NA,NA,NA,46309,"GNPS","Drug",84,"consensus","Organoheterocyclic compounds","Imidazopyrimidines","Purines and purine derivatives",241.0963360012
"323.1576","N/A","Positive","[M+H]+","1","HOKDBMAJZXIPGC","C(C1CN2CCC1CC2)N3c4ccccc4Sc5ccccc35","C20H22N2S",NA,NA,"HOKDBMAJZXIPGC-UHFFFAOYSA-N",NA,NA,NA,"MLS001201790-01!Mequitazine%%CCMSLIB00000084964","2","220496",NA,NA,NA,NA,NA,NA,NA,46311,"GNPS","Drug",169,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",322.1503454066
"252.1455","N/A","Positive","[M+H]+","1","DGWXOLHKVGDQLN","Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1","C11H17N5O2",NA,NA,"DGWXOLHKVGDQLN-UHFFFAOYSA-N",NA,NA,NA,"MLS001074890-01!NU6027%%CCMSLIB00000084990","2","229856",NA,NA,NA,NA,NA,NA,NA,46323,"GNPS","Drug",122,"consensus","Organoheterocyclic compounds","Diazines","Pyrimidines and pyrimidine derivatives",251.1382008159
"297.1056","N/A","Positive","[M+H]+","1","AIZFEOPQVZBNGH","O=C1CN=C(c2c3CCCCc3sc2N1)c4ccccc4","C17H16N2OS",NA,NA,"AIZFEOPQVZBNGH-UHFFFAOYSA-N",NA,NA,NA,"""MLS001240209-01!5-Phenyl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one""%%CCMSLIB00000084997","2","1442736",NA,NA,NA,NA,NA,NA,NA,46325,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Thienodiazepines","",296.0983098361
"404.2333","N/A","Positive","[M+H]+","1","WZHJKEUHNJHDLS","CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45","C25H29N3O2",NA,NA,"WZHJKEUHNJHDLS-QTGUNEKASA-N",NA,NA,NA,"MLS001148102-01!%%CCMSLIB00000085003","2","1572952",NA,NA,NA,NA,NA,NA,NA,46327,"GNPS","Drug",195,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Indoloquinolines",403.2259531907
"414.9933","N/A","Positive","[M+H]+","1","MPIPASJGOJYODL","Clc1ccc(C(Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1","C18H14Cl4N2O",NA,NA,"MPIPASJGOJYODL-UHFFFAOYSA-N",NA,NA,NA,"MLS002154207-01!Isoconazole27523-40-6%%CCMSLIB00000085023","2","2976448",NA,NA,NA,NA,NA,NA,NA,46331,"GNPS","Impurity",83,"consensus","Benzenoids","Benzene and substituted derivatives","Benzylethers",413.9859999219
"281.1397","N/A","Positive","[M+H]+","1","DKDILZBBFKZMRO","N[C@@H](Cc1c[nH]cn1)C(=O)Nc2ccc3ccccc3c2","C16H16N4O",NA,NA,"DKDILZBBFKZMRO-HNNXBMFYSA-N",NA,NA,NA,"MLS002207217-01!L-Histidine%%CCMSLIB00000085036","2","221620",NA,NA,NA,NA,NA,NA,NA,46333,"GNPS","Drug",98,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",280.1323871565
"433.2585","N/A","Positive","[M+H]+","1","BMCQMVFGOVHVNG","CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)CO","C25H36O6",NA,NA,"BMCQMVFGOVHVNG-TUFAYURCSA-N",NA,NA,NA,"""MLS001076086-01!11BETA,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE%%CCMSLIB00000085040","2","484512",NA,NA,NA,NA,NA,NA,NA,46335,"GNPS","Drug",197,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",432.2511648882
"333.2424","N/A","Positive","[M+H]+","1","DUHUCHOQIDJXAT","CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C","C21H32O3",NA,NA,"DUHUCHOQIDJXAT-OLVMNOGESA-N",NA,NA,NA,"MLS001076262-01!%%CCMSLIB00000085049","2","165916",NA,NA,NA,NA,NA,NA,NA,46339,"GNPS","Drug",180,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",332.2351208935
"303.1955","N/A","Positive","[M+H]+","1","OSVMTWJCGUFAOD","C[C@@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]34C)[C@@H]2CCC1=O","C19H26O3",NA,NA,"OSVMTWJCGUFAOD-KZQROQTASA-N",NA,NA,NA,"MLS002153359-01!FORMESTANE566-48-3%%CCMSLIB00000085052","2","114928",NA,NA,NA,NA,NA,NA,NA,46341,"GNPS","Drug",167,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Androstane steroids",302.1881707009
"219.1492","N/A","Positive","[M+H]+","1","ZSTKHSQDNIGFLM","COc1ccc2[nH]cc(CCN(C)C)c2c1","C13H18N2O",NA,NA,"ZSTKHSQDNIGFLM-UHFFFAOYSA-N",NA,NA,NA,"MLS000069438-01!3-(2-DIMETHYLAMINOETHYL)-5-METHOXYINDOLE%%CCMSLIB00000085070","2","108892",NA,NA,NA,NA,NA,NA,NA,46348,"GNPS","Drug",141,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Tryptamines and derivatives",218.1418892103
"290.0361","N/A","Positive","[M+H]+","1","AGMMTXLNIQSRCG","CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N","C10H12ClN3O3S",NA,NA,"AGMMTXLNIQSRCG-UHFFFAOYSA-N",NA,NA,NA,"MLS002154126-01!Quinethazone73-49-4%%CCMSLIB00000085086","2","77504",NA,NA,NA,NA,NA,NA,NA,46352,"GNPS","Drug",168,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",289.0287656671
"338.2512","N/A","Positive","[M+H]+","1","BFCDFTHTSVTWOG","CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1","C20H35NOS",NA,NA,"BFCDFTHTSVTWOG-YLJYHZDGSA-N",NA,NA,NA,"MLS001148124-01!%%CCMSLIB00000085090","2","2331420",NA,NA,NA,NA,NA,NA,NA,46353,"GNPS","Drug",184,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylpropanes",337.2439114408
"254.0812","N/A","Positive","[M+H]+","1","UOMKBIIXHQIERR","OC(=O)Cn1c2ccccc2c(=O)c3ccccc13","C15H11NO3",NA,NA,"UOMKBIIXHQIERR-UHFFFAOYSA-N",NA,NA,NA,"MLS001331725-01!(9-oxo-10(9H)-acridinyl)acetic%%CCMSLIB00000085099","2","240824",NA,NA,NA,NA,NA,NA,NA,46354,"GNPS","Drug",164,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Benzoquinolines",253.0738692246
"405.1827","N/A","Positive","[M+H]+","1","QMBJSIBWORFWQT","CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C","C23H29ClO4",NA,NA,"QMBJSIBWORFWQT-DFXBJWIESA-N",NA,NA,NA,"MLS001148653-01!%%CCMSLIB00000085121","2","532996",NA,NA,NA,NA,NA,NA,NA,46362,"GNPS","Drug",196,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",404.1754131293
"286.0946","N/A","Positive","[M+H]+","1","HBUBKKRHXORPQB","Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O","C10H12FN5O4",NA,NA,"HBUBKKRHXORPQB-FJFJXFQQSA-N",NA,NA,NA,"MLS000028687-01!FLUDARABINE%%CCMSLIB00000085190","2","49136",NA,NA,NA,NA,NA,NA,NA,46384,"GNPS","Drug",157,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",285.0873080996
"186.0913","N/A","Positive","[M+H]+","1","ISWRGOKTTBVCFA","Cc1ccc(=O)n(c1)c2ccccc2","C12H11NO",NA,NA,"ISWRGOKTTBVCFA-UHFFFAOYSA-N",NA,NA,NA,"MLS000860042-01!Pirfenidone%%CCMSLIB00000085154","2","237300",NA,NA,NA,NA,NA,NA,NA,46373,"GNPS","Drug",137,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",185.0840399804
"263.0662","N/A","Positive","[M+H]+","1","VDUWPHTZYNWKRN","CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12","C12H10N2O5",NA,NA,"VDUWPHTZYNWKRN-UHFFFAOYSA-N",NA,NA,NA,"MLS001148076-01!%%CCMSLIB00000085158","2","115076",NA,NA,NA,NA,NA,NA,NA,46374,"GNPS","Drug",157,"consensus","Organoheterocyclic compounds","Diazanaphthalenes","Benzodiazines",262.0589474419
"349.2162","N/A","Positive","[M+H]+","1","FOIVPCKZDPCJJY","C/C(=C\c1ccc(cc1)C(=O)O)/c2ccc3c(c2)C(C)(C)CCC3(C)C","C24H28O2",NA,NA,"FOIVPCKZDPCJJY-PEZBUJJGSA-N",NA,NA,NA,"MLS002153338-01!TTNPB71441-28-6%%CCMSLIB00000085160","2","174716",NA,NA,NA,NA,NA,NA,NA,46375,"GNPS","Drug",173,"consensus","Phenylpropanoids and polyketides","Stilbenes","",348.208906143
"190.0562","N/A","Positive","[M+H]+","1","FOCVUCIESVLUNU","S=P(N1CC1)(N2CC2)N3CC3","C6H12N3PS",NA,NA,"FOCVUCIESVLUNU-UHFFFAOYSA-N",NA,NA,NA,"MLS001333083-01!THIO-TEPA52-24-4%%CCMSLIB00000085177","2","13692",NA,NA,NA,NA,NA,NA,NA,46379,"GNPS","Drug",39,"consensus","Organic acids and derivatives","Organic thiophosphoric acids and derivatives","",189.0489306008
"205.0972","N/A","Positive","[M+H]+","1","SZQIFWWUIBRPBZ","CCN1C(=O)NC(C1=O)c2ccccc2","C11H12N2O2",NA,NA,"SZQIFWWUIBRPBZ-UHFFFAOYSA-N",NA,NA,NA,"MLS002153961-01!Ethotoin86-35-1%%CCMSLIB00000085202","2","4312",NA,NA,NA,NA,NA,NA,NA,46391,"GNPS","Drug",19,"consensus","Organoheterocyclic compounds","Azolidines","Imidazolidines",204.0898536398
"463.2326","N/A","Positive","[M+H]+","1","VWQWXZAWFPZJDA","C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O","C25H34O8",NA,NA,"VWQWXZAWFPZJDA-CGVGKPPMSA-N",NA,NA,NA,"MLS001146928-01!HYDROCORTISONE%%CCMSLIB00000085212","2","255368",NA,NA,NA,NA,NA,NA,NA,46394,"GNPS","Drug",191,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",462.2253440682
"164.0455","N/A","Positive","[M+H]+","1","ORZRMRUXSPNQQL","[O-][N+](=O)c1ccc2c[nH]nc2c1","C7H5N3O2",NA,NA,"ORZRMRUXSPNQQL-UHFFFAOYSA-N",NA,NA,NA,"MLS001148387-01!%%CCMSLIB00000085213","2","21612",NA,NA,NA,NA,NA,NA,NA,46395,"GNPS","Drug",65,"consensus","Organoheterocyclic compounds","Benzopyrazoles","Indazoles",163.0381524203
"303.0185","N/A","Positive","[M+H]+","1","AVOLMBLBETYQHX","CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl","C13H12Cl2O4",NA,NA,"AVOLMBLBETYQHX-UHFFFAOYSA-N",NA,NA,NA,"MLS002701928-01!%%CCMSLIB00000085228","2","143572",NA,NA,NA,NA,NA,NA,NA,46400,"GNPS","Drug",184,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxyacetic acid derivatives",302.0112402936
"261.058","N/A","Positive","[M+H]+","1","GUHPRPJDBZHYCJ","CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2","C14H12O3S",NA,NA,"GUHPRPJDBZHYCJ-UHFFFAOYSA-N",NA,NA,NA,"MLS002153845-01!Tiaprofenic%%CCMSLIB00000085258","2","152044",NA,NA,NA,NA,NA,NA,NA,46410,"GNPS","Drug",139,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",260.0506909415
"232.1081","N/A","Positive","[M+H]+","1","XKFPYPQQHFEXRZ","Cc1cc(no1)C(=O)NNCc2ccccc2","C12H13N3O2",NA,NA,"XKFPYPQQHFEXRZ-UHFFFAOYSA-N",NA,NA,NA,"MLS002154005-01!Isocarboxazid59-63-2%%CCMSLIB00000085274","2","44380",NA,NA,NA,NA,NA,NA,NA,46417,"GNPS","Drug",74,"consensus","Benzenoids","Benzene and substituted derivatives","",231.1007526771
"363.1009","N/A","Positive","[M+H]+","1","UJEWTUDSLQGTOA","NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O","C17H18N2O5S",NA,NA,"UJEWTUDSLQGTOA-UHFFFAOYSA-N",NA,NA,NA,"MLS002154123-01!Piretanide55837-27-9%%CCMSLIB00000085312","2","222808",NA,NA,NA,NA,NA,NA,NA,46429,"GNPS","Drug",183,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylethers",362.0936183887
"336.0649","N/A","Positive","[M+H]+","1","YYUAYBYLJSNDCX","CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3","C14H13N3O5S",NA,NA,"YYUAYBYLJSNDCX-UHFFFAOYSA-N",NA,NA,NA,"MLS000069554-01!ISOXICAM%%CCMSLIB00000085349","2","143380",NA,NA,NA,NA,NA,NA,NA,46436,"GNPS","Drug",156,"consensus","Organoheterocyclic compounds","Benzothiazines","",335.0575672334
"356.0369","N/A","Positive","[M+H]+","1","SKVLYVHULOWXTD","OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2","C13H13N3O5S2",NA,NA,"SKVLYVHULOWXTD-UHFFFAOYSA-N",NA,NA,NA,"MLS000069715-01!SUCCINYLSULFATHIAZOLE%%CCMSLIB00000085350","2","46052",NA,NA,NA,NA,NA,NA,NA,46437,"GNPS","Drug",167,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",355.0296379234
"279.1703","N/A","Positive","[M+H]+","1","PDMUULPVBYQBBK","CCCCOc1cc(CC2CNC(=O)N2)ccc1OC","C15H22N2O3",NA,NA,"PDMUULPVBYQBBK-UHFFFAOYSA-N",NA,NA,NA,"MLS000859915-01!4-(3-Butoxy-4-methoxybenzyl)imidazolidin-2-one%%CCMSLIB00000085396","2","400780",NA,NA,NA,NA,NA,NA,NA,46452,"GNPS","Drug",158,"consensus","Benzenoids","Phenol ethers","Anisoles",278.1630185829
"368.218","N/A","Positive","[M+H]+","1","ANZXOIAKUNOVQU","CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C","C18H29N3O5",NA,NA,"ANZXOIAKUNOVQU-UHFFFAOYSA-N",NA,NA,NA,"MLS002153785-01!Bambuterol%%CCMSLIB00000085401","2","523340",NA,NA,NA,NA,NA,NA,NA,46454,"GNPS","Drug",189,"consensus","Benzenoids","Benzene and substituted derivatives","Phenoxy compounds",367.210697057
"274.0629","N/A","Positive","[M+H]+","1","PUXBGTOOZJQSKH","CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc32","C15H12ClNO2",NA,NA,"PUXBGTOOZJQSKH-UHFFFAOYSA-N",NA,NA,NA,"MLS001306441-01!%%CCMSLIB00000085418","2","297956",NA,NA,NA,NA,NA,NA,NA,46463,"GNPS","Drug",171,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Carbazoles",273.0556323446
"154.0499","N/A","Positive","[M+H]+","1","WUBBRNOQWQTFEX","Nc1ccc(C(=O)O)c(O)c1","C7H7NO3",NA,NA,"WUBBRNOQWQTFEX-UHFFFAOYSA-N",NA,NA,NA,"MLS001148121-01!%%CCMSLIB00000085432","2","3228",NA,NA,NA,NA,NA,NA,NA,46469,"GNPS","Drug",10,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",153.0425690962
"277.0408","N/A","Positive","[M+H]+","1","RKWGIWYCVPQPMF","CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1","C10H13ClN2O3S",NA,NA,"RKWGIWYCVPQPMF-UHFFFAOYSA-N",NA,NA,NA,"MLS001148665-01!94-20-2%%CCMSLIB00000085435","2","108628",NA,NA,NA,NA,NA,NA,NA,46470,"GNPS","Drug",123,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",276.033516694
"312.123","N/A","Positive","[M+H]+","1","JBJYTZXCZDNOJW","COc1cc(OC)c(/C=C/2\C(=O)Nc3ccccc23)c(OC)c1","C18H17NO4",NA,NA,"JBJYTZXCZDNOJW-RAXLEYEMSA-N",NA,NA,NA,"MLS002153404-01!IC%%CCMSLIB00000085442","2","907668",NA,NA,NA,NA,NA,NA,NA,46471,"GNPS","Drug",190,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",311.1157340393
"372.1376","N/A","Positive","[M+H]+","1","LOGJQOUIVKBFGH","CN(C)S(=O)(=O)c1ccc2NC(=O)/C(=C\c3cc4CCCCc4[nH]3)/c2c1","C19H21N3O3S",NA,NA,"LOGJQOUIVKBFGH-MHWRWJLKSA-N",NA,NA,NA,"MLS002153475-01!SU%%CCMSLIB00000085450","2","830148",NA,NA,NA,NA,NA,NA,NA,46472,"GNPS","Drug",197,"consensus","Organoheterocyclic compounds","Indoles and derivatives","Indolines",371.130338246
"305.0818","N/A","Positive","[M+H]+","1","SGDBTWWWUNNDEQ","N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O","C13H18Cl2N2O2",NA,NA,"SGDBTWWWUNNDEQ-LBPRGKRZSA-N",NA,NA,NA,"MLS002153368-01!MELPHALAN%%CCMSLIB00000085466","2","508908",NA,NA,NA,NA,NA,NA,NA,46477,"GNPS","Drug",174,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",304.0745092524
"345.2424","N/A","Positive","[M+H]+","1","GZENKSODFLBBHQ","C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14","C22H32O3",NA,NA,"GZENKSODFLBBHQ-ILSZZQPISA-N",NA,NA,NA,"MLS001076155-01!6ALPHA-METHYL-11BETA-HYDROXYPROGESTERONE%%CCMSLIB00000085491","2","635688",NA,NA,NA,NA,NA,NA,NA,46483,"GNPS","Drug",198,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",344.2351208935
"532.1877","N/A","Positive","[M+H]+","1","BLSQLHNBWJLIBQ","CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2","C26H31Cl2N5O3",NA,NA,"BLSQLHNBWJLIBQ-OZXSUGGESA-N",NA,NA,NA,"MLS002153844-01!Terconazole67915-31-5%%CCMSLIB00000085509","2","1867624",NA,NA,NA,NA,NA,NA,NA,46488,"GNPS","Impurity",193,"consensus","Organoheterocyclic compounds","Diazinanes","Piperazines",531.1803713074
"346.0987","N/A","Positive","[M+H]+","1","LBXHRAWDUMTPSE","C[C@H]1CCC[C@@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N","C14H20ClN3O3S",NA,NA,"LBXHRAWDUMTPSE-AOOOYVTPSA-N",NA,NA,NA,"MLS000028574-01!CLOPAMIDE%%CCMSLIB00000086131","2","636560",NA,NA,NA,NA,NA,NA,NA,46660,"GNPS","Drug",178,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",345.0913659239
"373.0904","N/A","Positive","[M+H]+","1","MVGSNCBCUWPVDA","CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C\c3ccc(cc3)S(=O)(=O)C","C20H17FO4S",NA,NA,"MVGSNCBCUWPVDA-RQZCQDPDSA-N",NA,NA,NA,"MLS002153171-01!Sulindac%%CCMSLIB00000085535","2","180544",NA,NA,NA,NA,NA,NA,NA,46500,"GNPS","Drug",175,"consensus","Benzenoids","Indenes and isoindenes","",372.0831339241
"263.0582","N/A","Positive","[M+H]+","1","CLOMYZFHNHFSIQ","Cc1c(Cl)cccc1Nc2ncccc2C(=O)O","C13H11ClN2O2",NA,NA,"CLOMYZFHNHFSIQ-UHFFFAOYSA-N",NA,NA,NA,"MLS001240214-01!2-(3-Chloro-2-methyl-phenylamino)-nicotinic%%CCMSLIB00000085548","2","2672628",NA,NA,NA,NA,NA,NA,NA,46502,"GNPS","Drug",189,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pyridinecarboxylic acids and derivatives",262.0508813177
"379.9095","N/A","Positive","[M+H]+","1","LMJSLTNSBFUCMU","NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl","C8H8Cl3N3O4S2",NA,NA,"LMJSLTNSBFUCMU-UHFFFAOYSA-N",NA,NA,NA,"MLS001076545-01!TRICHLOROMETHIAZIDE%%CCMSLIB00000085576","2","72048",NA,NA,NA,NA,NA,NA,NA,46507,"GNPS","Drug",189,"consensus","Organoheterocyclic compounds","Thiadiazines","Benzothiadiazines",378.9021562708
"168.1019","N/A","Positive","[M+H]+","1","NZASCBIBXNPDMH","CCC1(CC)C(=O)NC=CC1=O","C9H13NO2",NA,NA,"NZASCBIBXNPDMH-UHFFFAOYSA-N",NA,NA,NA,"MLS002154008-01!Pyrithyldione77-04-3%%CCMSLIB00000085596","2","78048",NA,NA,NA,NA,NA,NA,NA,46511,"GNPS","Drug",126,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Hydropyridines",167.0946046667
"576.0094","N/A","Positive","[M+H]+","1","SRZNHPXWXCNNDU","CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C","C17H17N7O8S4",NA,NA,"SRZNHPXWXCNNDU-RHBCBLIFSA-N",NA,NA,NA,"MLS002153829-01!Cefotetan69712-56-7%%CCMSLIB00000085609","2","180596",NA,NA,NA,NA,NA,NA,NA,46514,"GNPS","Drug",176,"consensus","Organoheterocyclic compounds","Lactams","Beta lactams",575.0021193189
"564.1898","N/A","Positive","[M+H]+","1","LEQAKWQJCITZNK","COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC","C27H33NO10S",NA,NA,"LEQAKWQJCITZNK-MSQQGMGVSA-N",NA,NA,NA,"MLS002153865-01!Thiocolchicoside602-41-5%%CCMSLIB00000085612","2","461592",NA,NA,NA,NA,NA,NA,NA,46515,"GNPS","Drug",197,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",563.1824929755
"276.0615","N/A","Positive","[M+H]+","1","YCWSUKQGVSGXJO","Oc1ccc(cc1)C(=O)NN=Cc2ccc(o2)[N+](=O)[O-]","C12H9N3O5",NA,NA,"YCWSUKQGVSGXJO-UHFFFAOYSA-N",NA,NA,NA,"MLS000069620-01!NIFUROXAZIDE%%CCMSLIB00000085617","2","66488",NA,NA,NA,NA,NA,NA,NA,46518,"GNPS","Drug",134,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",275.054196415
"404.0369","N/A","Positive","[M+H]+","1","PBMSWVPMRUJMPE","OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3","C17H13N3O5S2",NA,NA,"PBMSWVPMRUJMPE-UHFFFAOYSA-N",NA,NA,NA,"MLS002154042-01!Phthalylsulfathiazole85-73-4%%CCMSLIB00000085619","2","238588",NA,NA,NA,NA,NA,NA,NA,46520,"GNPS","Drug",149,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",403.0296379234
"835.5526","N/A","Positive","[M+H]+","1","WLOHNSSYAXHWNR","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O","C42H78N2O14",NA,NA,"WLOHNSSYAXHWNR-DWIOZXRMSA-N",NA,NA,NA,"Dirithromycin_50eV%%CCMSLIB00005723229","2","4525053.513673",NA,NA,NA,NA,NA,NA,NA,47945,"GNPS","Drug",120,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",834.5452812236
"468.3221","N/A","Positive","[M+H]+","1","FTLDJPRFCGDUFH","CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2","C28H41N3O3",NA,NA,"FTLDJPRFCGDUFH-UHFFFAOYSA-N",NA,NA,NA,"MLS002154188-01!Oxethazaine126-27-2%%CCMSLIB00000085630","2","2396420",NA,NA,NA,NA,NA,NA,NA,46526,"GNPS","Drug",74,"consensus","Benzenoids","Benzene and substituted derivatives","Phenethylamines",467.314768198
"371.2581","N/A","Positive","[M+H]+","1","QTTRZHGPGKRAFB","CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C","C24H34O3",NA,NA,"QTTRZHGPGKRAFB-OOKHYKNYSA-N",NA,NA,NA,"MLS002154105-01!Rimexolone49697-38-3%%CCMSLIB00000085638","2","299076",NA,NA,NA,NA,NA,NA,NA,46529,"GNPS","Drug",173,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Oxosteroids",370.2507709577
"604.3691","N/A","Positive","[M+H]+","1","MAFMQEKGGFWBAB","CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC","C30H53NO11",NA,NA,"MAFMQEKGGFWBAB-UHFFFAOYSA-N",NA,NA,NA,"MLS002154171-01!Benzonatate104-31-4%%CCMSLIB00000085661","2","728252",NA,NA,NA,NA,NA,NA,NA,46534,"GNPS","Drug",50,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",603.3618375496
"341.2336","N/A","Positive","[M+H]+","1","JOAHPSVPXZTVEP","CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1","C20H28N4O",NA,NA,"JOAHPSVPXZTVEP-YXJHDRRASA-N",NA,NA,NA,"MLS000069833-01!TRANS-DIHYDROLISURIDE%%CCMSLIB00000085671","2","1610448",NA,NA,NA,NA,NA,NA,NA,46537,"GNPS","Drug",190,"consensus","Organoheterocyclic compounds","Quinolines and derivatives","Indoloquinolines",340.2262875417
"221.1107","N/A","Positive","[M+H]+","1","BPICBUSOMSTKRF","Cc1cccc(C)c1NC2=NCCCS2","C12H16N2S",NA,NA,"BPICBUSOMSTKRF-UHFFFAOYSA-N",NA,NA,NA,"MLS000881122-01!Xylazine%%CCMSLIB00000085680","2","399608",NA,NA,NA,NA,NA,NA,NA,46540,"GNPS","Drug",126,"consensus","Benzenoids","Benzene and substituted derivatives","Xylenes",220.103395214
"328.182","N/A","Positive","[M+H]+","1","XTKDAFGWCDAMPY","Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3","C19H22FN3O",NA,NA,"XTKDAFGWCDAMPY-UHFFFAOYSA-N",NA,NA,NA,"MLS002154163-01!Azaperone1649-18-9%%CCMSLIB00000085692","2","514012",NA,NA,NA,NA,NA,NA,NA,46545,"GNPS","Drug",131,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",327.1746665439
"382.1925","N/A","Positive","[M+H]+","1","FEBOTPHFXYHVPL","Oc1nc2ccccc2n1C3CCN(CCCC(=O)c4ccc(F)cc4)CC3","C22H24FN3O2",NA,NA,"FEBOTPHFXYHVPL-UHFFFAOYSA-N",NA,NA,NA,"MLS002153837-01!Benperidol2062-84-2%%CCMSLIB00000085742","2","1313876",NA,NA,NA,NA,NA,NA,NA,46562,"GNPS","Drug",156,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",381.1852312302
"357.1973","N/A","Positive","[M+H]+","1","IRYFCWPNDIUQOW","COc1ccccc1N2CCN(CCCC(=O)c3ccc(F)cc3)CC2","C21H25FN2O2",NA,NA,"IRYFCWPNDIUQOW-UHFFFAOYSA-N",NA,NA,NA,"MLS000107485-01!Fluanisone%%CCMSLIB00000085753","2","1951900",NA,NA,NA,NA,NA,NA,NA,46564,"GNPS","Drug",162,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbonyl compounds",356.1899822571
"466.997","N/A","Positive","[M+H]+","1","WWJZWCUNLNYYAU","COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1","C16H20O6P2S3",NA,NA,"WWJZWCUNLNYYAU-UHFFFAOYSA-N",NA,NA,NA,"MLS002207187-01!TEMEPHOS3383-96-8%%CCMSLIB00000085758","2","416944",NA,NA,NA,NA,NA,NA,NA,46566,"GNPS","Drug",191,"consensus","Organic acids and derivatives","Organic thiophosphoric acids and derivatives","Thiophosphoric acid esters",465.9896994646
"200.0528","N/A","Positive","[M+H]+","1","WJFKNYWRSNBZNX","N1c2ccccc2Sc3ccccc13","C12H9NS",NA,NA,"WJFKNYWRSNBZNX-UHFFFAOYSA-N",NA,NA,NA,"MLS002152928-01!92-84-2%%CCMSLIB00000085764","2","527448",NA,NA,NA,NA,NA,NA,NA,46568,"GNPS","Drug",161,"consensus","Organoheterocyclic compounds","Benzothiazines","Phenothiazines",199.0455459841
"340.2383","N/A","Positive","[M+H]+","1","UVTNFZQICZKOEM","CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C","C21H29N3O",NA,NA,"UVTNFZQICZKOEM-UHFFFAOYSA-N",NA,NA,NA,"MLS002222242-01!671200%%CCMSLIB00000085766","2","2559136",NA,NA,NA,NA,NA,NA,NA,46570,"GNPS","Drug",75,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Pheniramines",339.2310385686
"325.1547","N/A","Positive","[M+H]+","1","HFHZKZSRXITVMK","CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3","C19H20N2O3",NA,NA,"HFHZKZSRXITVMK-UHFFFAOYSA-N",NA,NA,NA,"MLS002154125-01!Oxyphenbutazone129-20-4%%CCMSLIB00000085768","2","136060",NA,NA,NA,NA,NA,NA,NA,46571,"GNPS","Drug",165,"consensus","Benzenoids","Phenols","1-hydroxy-2-unsubstituted benzenoids",324.1473685187
"224.1281","N/A","Positive","[M+H]+","1","BQJODPIMMWWMFC","CCN(CC)C(=O)c1ccc(O)c(OC)c1","C12H17NO3",NA,NA,"BQJODPIMMWWMFC-UHFFFAOYSA-N",NA,NA,NA,"MLS001146918-01!%%CCMSLIB00000085813","2","154648",NA,NA,NA,NA,NA,NA,NA,46581,"GNPS","Drug",130,"consensus","Benzenoids","Phenols","Methoxyphenols",223.1208194172
"501.3058","N/A","Positive","[M+H]+","1","MINDHVHHQZYEEK","C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](O)[C@@H]2O","C26H44O9",NA,NA,"MINDHVHHQZYEEK-HBBNESRFSA-N",NA,NA,NA,"MLS001074711-01!Mupirocin%%CCMSLIB00000085834","2","517672",NA,NA,NA,NA,NA,NA,NA,46586,"GNPS","Drug",197,"consensus","Lipids and lipid-like molecules","Fatty Acyls","Fatty acids and conjugates",500.2985090113
"406.1932","N/A","Positive","[M+H]+","1","GKIRPKYJQBWNGO","CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\c2ccccc2)/c3ccccc3","C26H28ClNO",NA,NA,"GKIRPKYJQBWNGO-OCEACIFDSA-N",NA,NA,NA,"MLS001304092-01!%%CCMSLIB00000085835","2","1322176",NA,NA,NA,NA,NA,NA,NA,46587,"GNPS","Drug",180,"consensus","Phenylpropanoids and polyketides","Stilbenes","",405.1859182361
"489.2483","N/A","Positive","[M+H]+","1","FNPXMHRZILFCKX","CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)COC(=O)CC","C27H36O8",NA,NA,"FNPXMHRZILFCKX-KAJVQRHHSA-N",NA,NA,NA,"MLS002154121-01!Prednicarbate73771-04-7%%CCMSLIB00000085838","2","1689012",NA,NA,NA,NA,NA,NA,NA,46588,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",488.2409941324
"277.0641","N/A","Positive","[M+H]+","1","PBCZLFBEBARBBI","Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2","C13H12N2O3S",NA,NA,"PBCZLFBEBARBBI-UHFFFAOYSA-N",NA,NA,NA,"MLS000069716-01!SULFABENZAMIDE%%CCMSLIB00000085845","2","100224",NA,NA,NA,NA,NA,NA,NA,46589,"GNPS","Drug",111,"consensus","Benzenoids","Benzene and substituted derivatives","Benzenesulfonamides",276.0568389519
"384.0716","N/A","Positive","[M+H]+","1","HCRKCZRJWPKOAR","CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N","C12H21N3O5S3",NA,NA,"HCRKCZRJWPKOAR-JTQLQIEISA-N",NA,NA,NA,"MLS002153787-01!Brinzolamide138890-62-7%%CCMSLIB00000085851","2","1004412",NA,NA,NA,NA,NA,NA,NA,46592,"GNPS","Drug",197,"consensus","Organoheterocyclic compounds","Thienothiazines","",383.0643088702
"338.0264","N/A","Positive","[M+H]+","1","LZNWYQJJBLGYLT","CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3","C13H11N3O4S2",NA,NA,"LZNWYQJJBLGYLT-UHFFFAOYSA-N",NA,NA,NA,"""MLS001074071-01!4-HYDROXY-2-METHYL-N-2-PYRIDINYL-2H-THIENO[2,3-E]-1,2-THIAZINE-3-CARBOXAMIDE%%CCMSLIB00000085854","2","113604",NA,NA,NA,NA,NA,NA,NA,46593,"GNPS","Drug",147,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",337.0190732371
"447.2741","N/A","Positive","[M+H]+","1","FZCHYNWYXKICIO","CCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)CO","C26H38O6",NA,NA,"FZCHYNWYXKICIO-FZNHGJLXSA-N",NA,NA,NA,"MLS001076102-01!Westcort%%CCMSLIB00000085856","2","1255424",NA,NA,NA,NA,NA,NA,NA,46595,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Hydroxysteroids",446.2668149524
"267.1703","N/A","Positive","[M+H]+","1","DURULFYMVIFBIR","CC(C)NCC(O)COc1ccc(NC(=O)C)cc1","C14H22N2O3",NA,NA,"DURULFYMVIFBIR-UHFFFAOYSA-N",NA,NA,NA,"MLS002153779-01!Practolol6673-35-4%%CCMSLIB00000085861","2","271592",NA,NA,NA,NA,NA,NA,NA,46597,"GNPS","Drug",114,"consensus","Benzenoids","Benzene and substituted derivatives","Anilides",266.1630185829
"335.1965","N/A","Positive","[M+H]+","1","DGMKFQYCZXERLX","CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1","C18H26N2O4",NA,NA,"DGMKFQYCZXERLX-UHFFFAOYSA-N",NA,NA,NA,"MLS002154246-01!Proglumide6620-60-6%%CCMSLIB00000085863","2","176388",NA,NA,NA,NA,NA,NA,NA,46598,"GNPS","Drug",99,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Amino acids, peptides, and analogues",334.1892333334
"231.0199","N/A","Positive","[M+H]+","1","WDZVGELJXXEGPV","NC(=N)NN=Cc1c(Cl)cccc1Cl","C8H8Cl2N4",NA,NA,"WDZVGELJXXEGPV-UHFFFAOYSA-N",NA,NA,NA,"MLS000736759-01!Guanabenz%%CCMSLIB00000085874","2","564440",NA,NA,NA,NA,NA,NA,NA,46601,"GNPS","Drug",146,"consensus","Benzenoids","Benzene and substituted derivatives","Halobenzenes",230.0125776976
"188.0818","N/A","Positive","[M+H]+","1","RNLQIBCLLYYYFJ","Nc1cc(cnc1O)c2ccncc2","C10H9N3O",NA,NA,"RNLQIBCLLYYYFJ-UHFFFAOYSA-N",NA,NA,NA,"MLS001074083-01!60719-84-8%%CCMSLIB00000085888","2","32748",NA,NA,NA,NA,NA,NA,NA,46604,"GNPS","Drug",115,"consensus","Organoheterocyclic compounds","Pyridines and derivatives","Bipyridines and oligopyridines",187.0745379266
"340.3686","N/A","Positive","[M+H]+","1","DTOUUUZOYKYHEP","CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1","C21H45N3",NA,NA,"DTOUUUZOYKYHEP-UHFFFAOYSA-N",NA,NA,NA,"MLS002207232-01!HEXETIDINE141-94-6%%CCMSLIB00000085911","2","311484",NA,NA,NA,NA,NA,NA,NA,46610,"GNPS","Drug",151,"consensus","Organoheterocyclic compounds","Diazinanes","",339.3613244601
"476.2508","N/A","Positive","[M+H]+","1","QOYHHIBFXOOADH","Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5","C29H31F2N3O",NA,NA,"QOYHHIBFXOOADH-UHFFFAOYSA-N",NA,NA,NA,"MLS001333730-01!%%CCMSLIB00000085935","2","1241160",NA,NA,NA,NA,NA,NA,NA,46615,"GNPS","Drug",145,"consensus","Benzenoids","Benzene and substituted derivatives","Diphenylmethanes",475.2434950328
"352.1519","N/A","Positive","[M+H]+","1","CJAVTWRYCDNHSM","CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2","C19H20F3NO2",NA,NA,"CJAVTWRYCDNHSM-UHFFFAOYSA-N",NA,NA,NA,"MLS001333109-01!Benfluorex%%CCMSLIB00000085958","2","2302852",NA,NA,NA,NA,NA,NA,NA,46625,"GNPS","Drug",60,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",351.1445894914
"267.1703","N/A","Positive","[M+H]+","1","UHWVSEOVJBQKBE","COc1ccc(CN2CCNCC2)c(OC)c1OC","C14H22N2O3",NA,NA,"UHWVSEOVJBQKBE-UHFFFAOYSA-N",NA,NA,NA,"MLS001331735-01!%%CCMSLIB00000085982","2","152900",NA,NA,NA,NA,NA,NA,NA,46632,"GNPS","Drug",140,"consensus","Benzenoids","Benzene and substituted derivatives","Phenylmethylamines",266.1630185829
"371.2217","N/A","Positive","[M+H]+","1","IIVBFTNIGYRNQY","CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C)C(=O)C","C23H30O4",NA,NA,"IIVBFTNIGYRNQY-YQLZSBIMSA-N",NA,NA,NA,"MLS002154113-01!Nomegestrol%%CCMSLIB00000085997","2","982596",NA,NA,NA,NA,NA,NA,NA,46635,"GNPS","Drug",199,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",370.2143854514
"359.2581","N/A","Positive","[M+H]+","1","CRRKVZVYZQXICQ","CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)C(=O)C","C23H34O3",NA,NA,"CRRKVZVYZQXICQ-RJJCNJEVSA-N",NA,NA,NA,"MLS000069411-01!PREGNENOLONE%%CCMSLIB00000086013","2","38204",NA,NA,NA,NA,NA,NA,NA,46638,"GNPS","Drug",165,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Steroid esters",358.2507709577
"405.1267","N/A","Positive","[M+H]+","1","MBGGBVCUIVRRBF","O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4","C23H20N2O3S",NA,NA,"MBGGBVCUIVRRBF-UHFFFAOYSA-N",NA,NA,NA,"MLS001074941-01!Sulfinpyrazone%%CCMSLIB00000086032","2","244756",NA,NA,NA,NA,NA,NA,NA,46639,"GNPS","Drug",165,"consensus","Benzenoids","Benzene and substituted derivatives","Phenyl sulfoxides",404.1194392087
"309.1306","N/A","Positive","[M+H]+","1","JADDQZYHOWSFJD","CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23","C12H16N6O4",NA,NA,"JADDQZYHOWSFJD-FLNNQWSLSA-N",NA,NA,NA,"MLS002153347-01!NECA%%CCMSLIB00000086053","2","96868",NA,NA,NA,NA,NA,NA,NA,46644,"GNPS","Drug",132,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleosides","",308.1232790332
"421.2021","N/A","Positive","[M+H]+","1","ZOCUOMKMBMEYQV","CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C","C23H29FO6",NA,NA,"ZOCUOMKMBMEYQV-GSLJADNHSA-N",NA,NA,NA,"MLS002154168-01!Isoflupredone%%CCMSLIB00000086103","2","494144",NA,NA,NA,NA,NA,NA,NA,46654,"GNPS","Drug",196,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Pregnane steroids",420.1947928635
"344.0968","N/A","Positive","[M+H]+","1","GIYAQDDTCWHPPL","CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC","C14H22BrN3O2",NA,NA,"GIYAQDDTCWHPPL-UHFFFAOYSA-N",NA,NA,NA,"MLS002153965-01!Bromopride4093-35-0%%CCMSLIB00000086141","2","1228792",NA,NA,NA,NA,NA,NA,NA,46662,"GNPS","Drug",183,"consensus","Benzenoids","Phenol ethers","Aminophenyl ethers",343.089515566
"307.238","N/A","Positive","[M+H]+","1","HQFWVSGBVLEQGA","CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1","C18H30N2O2",NA,NA,"HQFWVSGBVLEQGA-UHFFFAOYSA-N",NA,NA,NA,"MLS000028619-01!BUTACAINE149-16-6%%CCMSLIB00000086158","2","738636",NA,NA,NA,NA,NA,NA,NA,46667,"GNPS","Drug",128,"consensus","Benzenoids","Benzene and substituted derivatives","Benzoic acids and derivatives",306.2307042176
"243.0764","N/A","Positive","[M+H]+","1","DWQOTEPNRWVUDA","OC(=O)c1ccccc1N=Nc2ccc(O)cc2","C13H10N2O3",NA,NA,"DWQOTEPNRWVUDA-UHFFFAOYSA-N",NA,NA,NA,"MLS001174930-01!2-(4-Hydroxyphenylazo)benzoic%%CCMSLIB00000086160","2","176964",NA,NA,NA,NA,NA,NA,NA,46668,"GNPS","Drug",129,"consensus","Organoheterocyclic compounds","Azobenzenes","",242.0691181977
"377.2111","N/A","Positive","[M+H]+","1","UYIFTLBWAOGQBI","C[C@@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]2CC[C@@H]1O","C25H28O3",NA,NA,"UYIFTLBWAOGQBI-BZDYCCQFSA-N",NA,NA,NA,"MLS000028477-01!ESTRADIOL%%CCMSLIB00000086179","2","124020",NA,NA,NA,NA,NA,NA,NA,46674,"GNPS","Impurity",111,"consensus","Lipids and lipid-like molecules","Steroids and steroid derivatives","Estrane steroids",376.2038207651
"267.138","N/A","Positive","[M+H]+","1","NFDFQCUYFHCNBW","C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2","C18H18O2",NA,NA,"NFDFQCUYFHCNBW-SCGPFSFSSA-N",NA,NA,NA,"MLS001077274-01!%%CCMSLIB00000086186","2","88692",NA,NA,NA,NA,NA,NA,NA,46677,"GNPS","Drug",162,"consensus","Phenylpropanoids and polyketides","Stilbenes","",266.130655822
"445.1605","N/A","Positive","[M+H]+","1","JBIWCJUYHHGXTC","C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O","C22H24N2O8",NA,NA,"JBIWCJUYHHGXTC-AKNGSSGZSA-N",NA,NA,NA,"MMV000011%%CCMSLIB00004722018","2","85877.649446",NA,NA,NA,NA,NA,NA,NA,46685,"GNPS","Drug",110,"consensus","Phenylpropanoids and polyketides","Tetracyclines","",444.1532417576
"428.0272","N/A","Positive","[M+H]+","1","IRLPACMLTUPBCL","C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O","C10H14N5O10PS",NA,NA,"IRLPACMLTUPBCL-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS011108%%CCMSLIB00000212851","2","2332",NA,NA,NA,NA,NA,NA,NA,46845,"GNPS","Drug",4,"consensus","Nucleosides, nucleotides, and analogues","Purine nucleotides","Purine ribonucleotides",427.0198748964
"666.1082","N/A","Positive","[M+H]+","1","SENPVEZBRZQVST","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)O","C21H27N6O15P2",NA,NA,"SENPVEZBRZQVST-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS013008%%CCMSLIB00000212973","2","2287",NA,NA,NA,NA,NA,NA,NA,46869,"GNPS","Drug",3,"consensus","Nucleosides, nucleotides, and analogues","(5'->5')-dinucleotides","",665.1009382494
"337.0557","N/A","Positive","[M+H]+","1","JOUIQRNQJGXQDC","C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O","C11H15NO9P",NA,NA,"JOUIQRNQJGXQDC-UHFFFAOYSA-O",NA,NA,NA,"ReSpect:PS030906%%CCMSLIB00000214392","2","3253",NA,NA,NA,NA,NA,NA,NA,47176,"GNPS","Drug",9,"consensus","Nucleosides, nucleotides, and analogues","Pyridine nucleotides","Nicotinic acid nucleotides",336.0484185956
"93.0005","N/A","Positive","[M+H]+","1","CWERGRDVMFNCDR","C(C(=O)O)S","C2H4O2S",NA,NA,"CWERGRDVMFNCDR-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS035407%%CCMSLIB00000214699","2","1456",NA,NA,NA,NA,NA,NA,NA,47257,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acids",91.9931760626
"147.0288","N/A","Positive","[M+H]+","1","KPGXRSRHYNQIFN","C(CC(=O)O)C(=O)C(=O)O","C5H6O5",NA,NA,"KPGXRSRHYNQIFN-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS037807%%CCMSLIB00000214973","2","1621",NA,NA,NA,NA,NA,NA,NA,47317,"GNPS","Drug",4,"consensus","Organic acids and derivatives","Keto acids and derivatives","Gamma-keto acids and derivatives",146.0214993031
"247.0131","N/A","Positive","[M+H]+","1","CBIDRCWHNCKSTO","CC(=CCOP(=O)(O)OP(=O)(O)O)C","C5H12O7P2",NA,NA,"CBIDRCWHNCKSTO-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS062608%%CCMSLIB00000216579","2","1293",NA,NA,NA,NA,NA,NA,NA,47544,"GNPS","Drug",3,"consensus","Lipids and lipid-like molecules","Prenol lipids","Isoprenoid phosphates",246.0058017599
"92.0342","N/A","Positive","[M+H]+","1","NQRKYASMKDDGHT","C(C(=O)O)ON","C2H5NO3",NA,NA,"NQRKYASMKDDGHT-UHFFFAOYSA-N",NA,NA,NA,"ReSpect:PS077007%%CCMSLIB00000217408","2","1427",NA,NA,NA,NA,NA,NA,NA,47708,"GNPS","Drug",3,"consensus","Organic acids and derivatives","Carboxylic acids and derivatives","Carboxylic acids",91.026919032
"477.1059","N/A","Positive","[M+H]+","1","GGQJXCQBBONZFX","CN([C@H]1[C@@H]2[C@H]([C@@H]3C(c4c(C(C3=C([C@@]2(C(C(C(N)=O)=C1O)=O)O)O)=O)c(O)ccc4Cl)=C)O)C","C22H21ClN2O8",NA,NA,"GGQJXCQBBONZFX-IWVLMIASSA-N",NA,NA,NA,"Meclocycline_50eV%%CCMSLIB00005723223","2","4628458.332428",NA,NA,NA,NA,NA,NA,NA,47939,"GNPS","Drug",199,"consensus","Phenylpropanoids and polyketides","Tetracyclines","",476.0986193713
"443.1449","N/A","Positive","[M+H]+","1","MHIGBKBJSQVXNH","CN([C@H]1[C@@H]2[C@H]([C@@H]3C(c4c(C(C3=C([C@@]2(C(C(C(N)=O)=C1O)=O)O)O)=O)c(O)ccc4)=C)O)C","C22H22N2O8",NA,NA,"MHIGBKBJSQVXNH-IWVLMIASSA-N",NA,NA,NA,"Methacycline_50eV%%CCMSLIB00005723226","2","7427566.778192",NA,NA,NA,NA,NA,NA,NA,47942,"GNPS","Drug",199,"consensus","Phenylpropanoids and polyketides","Tetracyclines","",442.1375916934
"899.5151","N/A","Positive","[M+Na]+","1","QLFZZSKTJWDQOS","C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC8)C)O","C50H74O14",NA,NA,"QLFZZSKTJWDQOS-YDBLARSUSA-N",NA,NA,NA,"Doramectin_50eV%%CCMSLIB00005723232","2","1460017.300944",NA,NA,NA,NA,NA,NA,NA,47948,"GNPS","Drug",148,"consensus","Phenylpropanoids and polyketides","Macrolides and analogues","",898.5078330848
"1203.7572","N/A","Positive","[M+Na]+","1","WQVJHHACXVLGBL","CCC(CCCCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1CCNC([C@H]([C@H](O)C)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](NC([C@H](NC1=O)CCN)=O)Cc2ccccc2)=O)CC(C)C)=O)CCN)=O)CCN)=O)=O)=O)CCN)=O)[C@H](O)C)=O)CCN)=O)C","C56H98N16O13",NA,NA,"WQVJHHACXVLGBL-BPJDFBQWSA-N",NA,NA,NA,"Polymyxin%%CCMSLIB00005723250","2","385505.974327",NA,NA,NA,NA,NA,NA,NA,47959,"GNPS","Drug",15,"consensus","Organic Polymers","Polypeptides","",1202.7499033163
"479.1216","N/A","Positive","[M+H]+","1","CYDMQBQPVICBEU","CN([C@H]1[C@@H]2C[C@H]3C(C(c4c([C@]3(O)C)c(Cl)ccc4O)=O)=C([C@@]2(C(C(C(N)=O)=C1O)=O)O)O)C","C22H23ClN2O8",NA,NA,"CYDMQBQPVICBEU-XRNKAMNCSA-N",NA,NA,NA,"Chlortetracycline_50eV%%CCMSLIB00005723271","2","146076.147534",NA,NA,NA,NA,NA,NA,NA,47971,"GNPS","Drug",199,"consensus","Phenylpropanoids and polyketides","Tetracyclines","",478.1142694355
"478.3235","N/A","Positive","[M+H]+","1","CEAZRRDELHUEMR","CN[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@H]3OC[C@](O)([C@@H]([C@H]3O)NC)C)N)N)N)C","C21H43N5O7",NA,NA,"CEAZRRDELHUEMR-CAMVTXANSA-N",NA,NA,NA,"Gentamycin_50eV%%CCMSLIB00005723274","2","18412.122656",NA,NA,NA,NA,NA,NA,NA,47974,"GNPS","Drug",73,"consensus","Organic oxygen compounds","Organooxygen compounds","Carbohydrates and carbohydrate conjugates",477.316224761