[{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069491-01!","exact_mass":312.209,"inchikey":"WWYNJERNGUHSAO-XUDSTZEESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.218353,"smiles":"CC[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000084736","spectrum_index":0},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076332-01!16502-01-5","exact_mass":172.1,"inchikey":"CFTOTSJVQRFXOF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.108704,"smiles":"C1Cc2c(CN1)[nH]c3ccccc23","spectrum_id":"CCMSLIB00000084737","spectrum_index":1},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001076466-01!7-(2,3-DIHYDROXYPROPYL)THEOPHYLLINE479-18-5\"","exact_mass":254.102,"inchikey":"KSCFJBIXMNOVSH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.10965,"smiles":"Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O","spectrum_id":"CCMSLIB00000084738","spectrum_index":2},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076518-01!","exact_mass":244.194,"inchikey":"YGWFCQYETHJKNX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.2043,"smiles":"Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C.Cl","spectrum_id":"CCMSLIB00000084739","spectrum_index":3},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001076525-01!8-CYCLOPENTYL-1,3-DIPROPYLXANTHINE\"","exact_mass":304.19,"inchikey":"FFBDFADSZUINTG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.200653,"smiles":"CCCn1c(=O)n(CCC)c2[nH]c(nc2c1=O)C3CCCC3","spectrum_id":"CCMSLIB00000084740","spectrum_index":4},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077317-01!17BETA-ESTRADIOL 17-HEMISUCCINATE","exact_mass":372.194,"inchikey":"YJPIDPAGJSWWBE-FNIAAEIWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.201782,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00000084741","spectrum_index":5},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077351-01!","exact_mass":240.09,"inchikey":"QWWODAPIEHJFQG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.100006,"smiles":"CCOC(=O)c1cc2c(c[nH]1)nc3ccccc32","spectrum_id":"CCMSLIB00000084742","spectrum_index":6},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146870-01!","exact_mass":407.164,"inchikey":"RIULCFSTKRDHBX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":408.175537,"smiles":"CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.Cl","spectrum_id":"CCMSLIB00000084743","spectrum_index":7},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146874-01!ADRENOSTERONE","exact_mass":300.173,"inchikey":"RZRPTBIGEANTGU-IRIMSJTPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.181549,"smiles":"C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CCC1=O","spectrum_id":"CCMSLIB00000084744","spectrum_index":8},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148141-01!N-ACETYLPROCAINAMIDE HYDROCHLORIDE","exact_mass":277.179,"inchikey":"IYEWBJUCJHKLHD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.188538,"smiles":"CCN(CC)CCNC(=O)c1ccc(NC(=O)C)cc1.Cl","spectrum_id":"CCMSLIB00000084745","spectrum_index":9},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055349-01!80-08-0","exact_mass":248.062,"inchikey":"MQJKPEGWNLWLTK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.070618,"smiles":"Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2","spectrum_id":"CCMSLIB00000084746","spectrum_index":10},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001074357-01!9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one hydrochloride hydrate\"","exact_mass":293.153,"inchikey":"WRZJOBREMUDSSV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.16214,"smiles":"Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C.O.Cl","spectrum_id":"CCMSLIB00000084747","spectrum_index":11},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148446-01!491-80-5","exact_mass":284.068,"inchikey":"WUADCCWRTIWANL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.077728,"smiles":"COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O","spectrum_id":"CCMSLIB00000084748","spectrum_index":12},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148603-01!69-09-0","exact_mass":318.096,"inchikey":"FBSMERQALIEGJT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.106049,"smiles":"CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13.Cl","spectrum_id":"CCMSLIB00000084749","spectrum_index":13},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333197-01!RANITIDINE HYDROCHLORIDE","exact_mass":314.141,"inchikey":"GGWBHVILAJZWKJ-CHHCPSLASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.150177,"smiles":"CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1.Cl","spectrum_id":"CCMSLIB00000084750","spectrum_index":14},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401420-01!","exact_mass":179.167,"inchikey":"LDDHMLJTFXJGPI-VXMZOEJHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.176651,"smiles":"C[C@@]1(C[C@@H]2C[C@]3(C)C1)C[C@](N)(C2)C3.Cl","spectrum_id":"CCMSLIB00000084751","spectrum_index":15},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222254-01!34580-14-8","exact_mass":309.119,"inchikey":"YNQQEYBLVYAWNX-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.12912,"smiles":"CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000084753","spectrum_index":16},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076513-01!","exact_mass":406.214,"inchikey":"POUMFISTNHIPTI-DKEHCADZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.222565,"smiles":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O.Cl","spectrum_id":"CCMSLIB00000084754","spectrum_index":17},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077282-01!","exact_mass":326.13,"inchikey":"QZUDBNBUXVUHMW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.138947,"smiles":"CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24","spectrum_id":"CCMSLIB00000084755","spectrum_index":18},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148081-01!IDAZOXAN HYDROCHLORIDE","exact_mass":204.09,"inchikey":"MYUBYOVCLMEAOH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.098694,"smiles":"C1CN=C(N1)C2COc3ccccc3O2.Cl","spectrum_id":"CCMSLIB00000084756","spectrum_index":19},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148578-01!389-08-2","exact_mass":232.085,"inchikey":"MHWLWQUZZRMNGJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.092407,"smiles":"CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12","spectrum_id":"CCMSLIB00000084757","spectrum_index":20},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148663-01!MORANTEL TARTRATE SALT","exact_mass":220.103,"inchikey":"GGXQONWGCAQGNA-FXRZFVDSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.112518,"smiles":"CN1CCCN=C1/C=C/c2sccc2C.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000084758","spectrum_index":21},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401442-01!d-3-Methoxy-N-methylmorphinan hydrobromide","exact_mass":271.194,"inchikey":"STTADZBLEUMJRG-IKNOHUQMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.204041,"smiles":"COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1.O.Br","spectrum_id":"CCMSLIB00000084759","spectrum_index":22},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153906-01!Eburnamonine (-)4880-88-0","exact_mass":294.173,"inchikey":"WYJAPUKIYAZSEM-MOPGFXCFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.183258,"smiles":"CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35","spectrum_id":"CCMSLIB00000084760","spectrum_index":23},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069640-01!SULFAMETER","exact_mass":280.063,"inchikey":"GPTONYMQFTZPKC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.072052,"smiles":"COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1","spectrum_id":"CCMSLIB00000084761","spectrum_index":24},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862213-01!CNS-1102","exact_mass":303.174,"inchikey":"CKAKVKWRMCAYJD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.181488,"smiles":"CCc1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23.Cl","spectrum_id":"CCMSLIB00000084762","spectrum_index":25},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148602-01!","exact_mass":310.074,"inchikey":"ZZORFUFYDOWNEF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.082733,"smiles":"COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1","spectrum_id":"CCMSLIB00000084763","spectrum_index":26},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001401434-01!VINCRISTINE SULFATE","exact_mass":824.4,"inchikey":"AQTQHPDCURKLKT-PNYVAJAMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":413.210754,"smiles":"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.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000084764","spectrum_index":27},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401434-01!VINCRISTINE SULFATE","exact_mass":824.4,"inchikey":"AQTQHPDCURKLKT-PNYVAJAMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":825.407959,"smiles":"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.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000084765","spectrum_index":28},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153391-01!IB-MECA152918-18-8","exact_mass":510.051,"inchikey":"HUJXGQILHAUCCV-MOROJQBDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":511.061615,"smiles":"CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23","spectrum_id":"CCMSLIB00000084766","spectrum_index":29},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028502-01!CLOTRIMAZOLE23593-75-1","exact_mass":344.108,"inchikey":"VNFPBHJOKIVQEB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.115784,"smiles":"Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4","spectrum_id":"CCMSLIB00000084767","spectrum_index":30},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859985-01!Zimelidine dihydrochloride","exact_mass":316.058,"inchikey":"GELMUARXROJGSO-LFMIJCLESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.065338,"smiles":"CN(C)C/C=C(/c1ccc(Br)cc1)\\c2cccnc2.Cl","spectrum_id":"CCMSLIB00000084768","spectrum_index":31},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860051-01!Thioperamide maleate salt","exact_mass":292.172,"inchikey":"WUYMIKDBRCCYGE-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.18158,"smiles":"S=C(NC1CCCCC1)N2CCC(CC2)c3c[nH]cn3.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000084769","spectrum_index":32},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165709-01!LEVOFLOXACIN","exact_mass":361.144,"inchikey":"GSDSWSVVBLHKDQ-JTQLQIEISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.153687,"smiles":"C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O","spectrum_id":"CCMSLIB00000084770","spectrum_index":33},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001212822-01![5-(2-Dimethylamino-acetyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]-carbamic acid ethyl ester\"","exact_mass":367.19,"inchikey":"XJWABFCDXKZWPV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.200439,"smiles":"CCOC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CN(C)C)c2c1.Cl","spectrum_id":"CCMSLIB00000084771","spectrum_index":34},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333220-01!FLUOCINONIDE356-12-7","exact_mass":494.212,"inchikey":"WJOHZNCJWYWUJD-RHWWYLHMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.221924,"smiles":"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","spectrum_id":"CCMSLIB00000084772","spectrum_index":35},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153398-01!ZM 39923 hydrochloride58753-54-1","exact_mass":331.194,"inchikey":"NJTUORMLOPXPBY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.203339,"smiles":"CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc3ccccc3.Cl","spectrum_id":"CCMSLIB00000084773","spectrum_index":36},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000101228-01!Kinetin525-79-1","exact_mass":215.081,"inchikey":"QANMHLXAZMSUEX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":216.08963,"smiles":"C(Nc1[nH]cnc2ncnc12)c3ccco3","spectrum_id":"CCMSLIB00000084774","spectrum_index":37},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000862195-01!()-trans-(1S,2S)-U-50488 hydrochloride\"","exact_mass":368.142,"inchikey":"KGMMGVIYOHGOKQ-APTPAJQOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.152161,"smiles":"CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3.Cl","spectrum_id":"CCMSLIB00000084775","spectrum_index":38},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076557-01!Noscapine hydrochloride hydrate","exact_mass":413.147,"inchikey":"ZYGSNVAGWKWKKI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.157745,"smiles":"COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34.O.Cl","spectrum_id":"CCMSLIB00000084776","spectrum_index":39},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153144-01!S-(4-Nitrobenzyl)-6-thioinosine38048-32-7","exact_mass":419.09,"inchikey":"DYCJFJRCWPVDHY-LSCFUAHRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.098297,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)[N+](=O)[O-])ncnc23","spectrum_id":"CCMSLIB00000084777","spectrum_index":40},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153157-01!Tyrphostin AG 528","exact_mass":306.1,"inchikey":"MYKCTDWWIWGLHW-NTEUORMPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.109344,"smiles":"Oc1ccc(/C=C(\\C#N)/C(=O)N2CCc3ccccc23)cc1O","spectrum_id":"CCMSLIB00000084778","spectrum_index":41},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153477-01!A-315456","exact_mass":345.151,"inchikey":"MTZVJHSZYMWIAG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.16153,"smiles":"CCS(=O)(=O)Nc1cccc(c1)C(=C2CCCCC2)c3c[nH]cn3","spectrum_id":"CCMSLIB00000084779","spectrum_index":42},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172468-01!Dihydro-beta-erythroidine hydrobromide29734-68-7","exact_mass":275.152,"inchikey":"GFIGWAJEIMHJJB-LINSIKMZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.160645,"smiles":"CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]32C1.Br","spectrum_id":"CCMSLIB00000084780","spectrum_index":43},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000069756-01!17ALPHA-ETHYLNYL-1,3,5[10]ESTRATRIENE-3,17BETA-DIOL 3-CYCLOPENTYL ETHER\"","exact_mass":364.24,"inchikey":"PWZUUYSISTUNDW-VAFBSOEGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.249023,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCc4cc(OC5CCCC5)ccc34)[C@@H]2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000084781","spectrum_index":44},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074068-01!","exact_mass":246.173,"inchikey":"RETIMRUQNCDCQB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.183166,"smiles":"CN1CCCCC1C(=O)Nc2c(C)cccc2C.Cl","spectrum_id":"CCMSLIB00000084782","spectrum_index":45},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148260-01!25332-39-2","exact_mass":371.151,"inchikey":"OHHDIOKRWWOXMT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.161499,"smiles":"Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2.Cl","spectrum_id":"CCMSLIB00000084783","spectrum_index":46},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148457-01!21-DESOXYCORTISOL","exact_mass":346.214,"inchikey":"LCZBQMKVFQNSJR-UJPCIWJBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.223877,"smiles":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C","spectrum_id":"CCMSLIB00000084784","spectrum_index":47},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001201763-01!Azithromycin","exact_mass":748.509,"inchikey":"MQTOSJVFKKJCRP-BICOPXKESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.26593,"smiles":"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","spectrum_id":"CCMSLIB00000084785","spectrum_index":48},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201763-01!Azithromycin","exact_mass":748.509,"inchikey":"MQTOSJVFKKJCRP-BICOPXKESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":749.517151,"smiles":"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","spectrum_id":"CCMSLIB00000084786","spectrum_index":49},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332546-01!Glycocholic acid hydrate475-31-0","exact_mass":465.309,"inchikey":"RFDAIACWWDREDC-RGWSMLPJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.318787,"smiles":"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","spectrum_id":"CCMSLIB00000084787","spectrum_index":50},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401462-01!QUETIAPINE HEMIFUMARATE","exact_mass":383.167,"inchikey":"VRHJBWUIWQOFLF-WLHGVMLRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.177582,"smiles":"OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000084788","spectrum_index":51},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001401462-01!QUETIAPINE HEMIFUMARATE","exact_mass":383.167,"inchikey":"VRHJBWUIWQOFLF-WLHGVMLRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":192.591919,"smiles":"OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000084789","spectrum_index":52},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000090052-01!N-{4-[(4-aminophenyl)sulfonyl]phenyl}acetamide","exact_mass":290.073,"inchikey":"WDOCBIHNYYQINH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.081238,"smiles":"CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2","spectrum_id":"CCMSLIB00000084790","spectrum_index":53},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076475-01!TETRAETHYLTHIURAM DISULFIDE97-77-8","exact_mass":296.051,"inchikey":"AUZONCFQVSMFAP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.060089,"smiles":"CCN(CC)C(=S)SSC(=S)N(CC)CC","spectrum_id":"CCMSLIB00000084791","spectrum_index":54},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165768-01!FINASTERIDE98319-26-7","exact_mass":372.278,"inchikey":"DBEPLOCGEIEOCV-WSBQPABSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.288605,"smiles":"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","spectrum_id":"CCMSLIB00000084792","spectrum_index":55},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304190-01!","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-LUJOEAJASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.233673,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC1=O","spectrum_id":"CCMSLIB00000084793","spectrum_index":56},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154248-01!PINACIDIL","exact_mass":245.164,"inchikey":"IVVNZDGDKPTYHK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.174377,"smiles":"CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C","spectrum_id":"CCMSLIB00000084794","spectrum_index":57},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195620-01!tolterodine","exact_mass":325.241,"inchikey":"OOGJQPCLVADCPB-HXUWFJFHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.251282,"smiles":"CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C","spectrum_id":"CCMSLIB00000084795","spectrum_index":58},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304008-01!","exact_mass":836.525,"inchikey":"RXZBMPWDPOLZGW-HITVVWEBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":837.536926,"smiles":"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)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O","spectrum_id":"CCMSLIB00000084796","spectrum_index":59},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001304008-01!","exact_mass":836.525,"inchikey":"RXZBMPWDPOLZGW-HITVVWEBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.273163,"smiles":"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)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O","spectrum_id":"CCMSLIB00000084797","spectrum_index":60},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001334045-01!Primaquine Diphosphate63-45-6","exact_mass":259.168,"inchikey":"RKFFPTPBADAVDU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.17807,"smiles":"COc1cc(NC(C)CCCN)c2ncccc2c1.OP(=O)(O)O","spectrum_id":"CCMSLIB00000084798","spectrum_index":61},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153819-01!Alizapride HCl59338-87-3","exact_mass":315.17,"inchikey":"BRECEDGYMYXGNF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.179901,"smiles":"COc1cc2[nH]nnc2cc1C(=O)NCC3CCCN3CC=C.Cl","spectrum_id":"CCMSLIB00000084799","spectrum_index":62},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153852-01!Bromperidol10457-90-6","exact_mass":419.09,"inchikey":"RKLNONIVDFXQRX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":420.098846,"smiles":"OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3","spectrum_id":"CCMSLIB00000084800","spectrum_index":63},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207156-01!Hydroquinine522-66-7","exact_mass":326.199,"inchikey":"LJOQGZACKSYWCH-DMHQBCLBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.2099,"smiles":"CC[C@H]1CN2CCC1C[C@@H]2[C@H](O)c3ccnc4ccc(OC)cc34","spectrum_id":"CCMSLIB00000084802","spectrum_index":64},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695886-01!78712-43-3","exact_mass":228.09,"inchikey":"OWIZTYOMGVTSDP-TXOOBNKBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.099533,"smiles":"OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1.O.Cl","spectrum_id":"CCMSLIB00000084803","spectrum_index":65},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028316-01!Dazoxiben","exact_mass":232.085,"inchikey":"PVKDFUXBDJPRGU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.094452,"smiles":"OC(=O)c1ccc(OCCn2ccnc2)cc1.Cl","spectrum_id":"CCMSLIB00000084804","spectrum_index":66},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028683-01!PROCATEROL HYDROCHLORIDE","exact_mass":290.163,"inchikey":"AEQDBKHAAWUCMT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.172974,"smiles":"CCC(NC(C)C)C(O)c1ccc(O)c2nc(O)ccc12.Cl","spectrum_id":"CCMSLIB00000084805","spectrum_index":67},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069811-01!APOMORPHINE HYDROCHLORIDE HEMIHYDRATE","exact_mass":267.126,"inchikey":"DQQCJDBYNZMPOA-FFXKMJQXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.136261,"smiles":"CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43.O.Cl","spectrum_id":"CCMSLIB00000084806","spectrum_index":68},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076285-01!","exact_mass":318.156,"inchikey":"LFMYNZPAVPMEGP-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.166809,"smiles":"COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000084807","spectrum_index":69},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332623-01!Corynanthine hydrochloride123333-62-0","exact_mass":354.194,"inchikey":"PIPZGJSEDRMUAW-VYDVLXQVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.204864,"smiles":"COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.Cl","spectrum_id":"CCMSLIB00000084808","spectrum_index":70},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153161-01!Iofetamine hydrochloride116316-03-1","exact_mass":303.048,"inchikey":"AFLDFEASYWNJGX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.059448,"smiles":"CC(C)NC(C)Cc1ccc(I)cc1.Cl","spectrum_id":"CCMSLIB00000084809","spectrum_index":71},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153941-01!Delcorine52358-55-1","exact_mass":479.288,"inchikey":"XTLROSDJDZHIIK-VIGIWSGCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.299805,"smiles":"CCN1C[C@]2(COC)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@@]6(C[C@@H]5OC)OCO[C@]76[C@@H](O)[C@@H]32)C17","spectrum_id":"CCMSLIB00000084810","spectrum_index":72},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207244-01!Thiophanate M23564-05-8","exact_mass":342.046,"inchikey":"QGHREAKMXXNCOA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.055298,"smiles":"COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC","spectrum_id":"CCMSLIB00000084811","spectrum_index":73},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028625-01!569-57-3","exact_mass":380.118,"inchikey":"BFPSDSIWYFKGBC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.127716,"smiles":"COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl","spectrum_id":"CCMSLIB00000084812","spectrum_index":74},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069478-01!CORTISONE ACETATE","exact_mass":402.204,"inchikey":"ITRJWOMZKQRYTA-RFZYENFJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.214844,"smiles":"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","spectrum_id":"CCMSLIB00000084813","spectrum_index":75},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074087-01!389-08-2","exact_mass":252.09,"inchikey":"CXOFVDLJLONNDW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.099747,"smiles":"O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3","spectrum_id":"CCMSLIB00000084814","spectrum_index":76},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074120-01!","exact_mass":261.08,"inchikey":"DPSPPJIUMHPXMA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.090149,"smiles":"CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O","spectrum_id":"CCMSLIB00000084815","spectrum_index":77},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077262-01!Glyburide10238-21-8","exact_mass":493.144,"inchikey":"ZNNLBTZKUZBEKO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.155853,"smiles":"COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3","spectrum_id":"CCMSLIB00000084816","spectrum_index":78},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077340-01!53-16-7","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-CBZIJGRNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.171997,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O","spectrum_id":"CCMSLIB00000084817","spectrum_index":79},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148092-01!AMILORIDE HYDROCHLORIDE","exact_mass":229.048,"inchikey":"ACHKKGDWZVCSNH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.058136,"smiles":"NC(=N)NC(=O)c1nc(Cl)c(N)nc1N.Cl","spectrum_id":"CCMSLIB00000084818","spectrum_index":80},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148177-01!","exact_mass":414.138,"inchikey":"RKXNZRPQSOPPRN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.15036,"smiles":"FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2.CC(=O)O","spectrum_id":"CCMSLIB00000084819","spectrum_index":81},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4\"","exact_mass":235.067,"inchikey":"GYSSRZJIHXQEHQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.076401,"smiles":"CC1=C(SCCO1)C(=O)Nc2ccccc2","spectrum_id":"CCMSLIB00000084821","spectrum_index":82},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069824-01!NORETHYNODREL","exact_mass":298.193,"inchikey":"ICTXHFFSOAJUMG-SLHNCBLASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.203003,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000084822","spectrum_index":83},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860084-01!(+)-MK-801 hydrogen maleate","exact_mass":221.12,"inchikey":"QLTXKCWMEZIHBJ-PJGJYSAQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.131058,"smiles":"C[C@@]1(N[C@@H]2Cc3ccccc31)c4ccccc24.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000084823","spectrum_index":84},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862188-01!SC 19220","exact_mass":331.072,"inchikey":"KNURFLJTOUGOOQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.082703,"smiles":"CC(=O)NNC(=O)N1Cc2ccccc2Oc3ccc(Cl)cc13","spectrum_id":"CCMSLIB00000084824","spectrum_index":85},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074186-01!","exact_mass":299.14,"inchikey":"RVFUNJWWXKCWNS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.15094,"smiles":"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl","spectrum_id":"CCMSLIB00000084825","spectrum_index":86},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076098-01!","exact_mass":344.235,"inchikey":"FRQMUZJSZHZSGN-HBNHAYAOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.246368,"smiles":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14","spectrum_id":"CCMSLIB00000084826","spectrum_index":87},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401455-01!","exact_mass":255.09,"inchikey":"BWHLPLXXIDYSNW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.099365,"smiles":"OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3.NC(CO)(CO)CO","spectrum_id":"CCMSLIB00000084827","spectrum_index":88},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069690-01!","exact_mass":220.158,"inchikey":"BJPJNTKRKALCPP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.167847,"smiles":"CCCNC(C)C(=O)Nc1ccccc1C.Cl","spectrum_id":"CCMSLIB00000084828","spectrum_index":89},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074090-01!FENBUFEN","exact_mass":254.094,"inchikey":"ZPAKPRAICRBAOD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.103592,"smiles":"OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2","spectrum_id":"CCMSLIB00000084829","spectrum_index":90},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304073-01!Prednisone53-03-2","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-ZPOLXVRWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.188904,"smiles":"C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO","spectrum_id":"CCMSLIB00000084830","spectrum_index":91},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222297-01!","exact_mass":291.183,"inchikey":"VWENUKHWZBZSLW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.194397,"smiles":"CC1CC(CC(C)(C)N1C)OC(=O)C(O)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000084831","spectrum_index":92},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028461-01!URSODEOXYCHOLIC ACID","exact_mass":392.293,"inchikey":"RUDATBOHQWOJDD-UZVSRGJWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.300232,"smiles":"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","spectrum_id":"CCMSLIB00000084832","spectrum_index":93},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148217-01!Medroxyprogesterone 17-acetate","exact_mass":386.246,"inchikey":"PSGAAPLEWMOORI-PEINSRQWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.25705,"smiles":"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","spectrum_id":"CCMSLIB00000084833","spectrum_index":94},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153299-01!N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide142720-24-9\"","exact_mass":436.289,"inchikey":"VUWXAQFLTSBUDB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.301422,"smiles":"CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)c3ccc(F)cc3","spectrum_id":"CCMSLIB00000084834","spectrum_index":95},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153833-01!PUROMYCIN DIHYDROCHLORIDE","exact_mass":471.223,"inchikey":"MXJUOYXSYWPMAR-IHFNEQFUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.233856,"smiles":"COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1.Cl","spectrum_id":"CCMSLIB00000084835","spectrum_index":96},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154140-01!Thiethylperazine malate52239-63-1","exact_mass":399.18,"inchikey":"TZWRZMNGFHAGHZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.192566,"smiles":"CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.C(C(C(=O)O)O)C(=O)O","spectrum_id":"CCMSLIB00000084836","spectrum_index":97},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860012-01!","exact_mass":301.168,"inchikey":"BQKADKWNRWCIJL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.177979,"smiles":"CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2.Cl","spectrum_id":"CCMSLIB00000084837","spectrum_index":98},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074074-01!60628-96-8","exact_mass":310.147,"inchikey":"OCAPBUJLXMYKEJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.157928,"smiles":"c1cn(cn1)C(c2ccccc2)c3ccc(cc3)c4ccccc4","spectrum_id":"CCMSLIB00000084838","spectrum_index":99},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076316-01!TYRPHOSTIN AG 555","exact_mass":322.132,"inchikey":"GSQOBTOAOGXIFL-LFIBNONCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.141663,"smiles":"Oc1ccc(/C=C(\\C#N)/C(=O)NCCCc2ccccc2)cc1O","spectrum_id":"CCMSLIB00000084839","spectrum_index":100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076506-01!6-KETOESTRADIOL","exact_mass":286.157,"inchikey":"ZHTDDOWJIRXOMA-YVEZLPLXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.167053,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC(=O)c4cc(O)ccc34)[C@@H]2CC[C@@H]1O","spectrum_id":"CCMSLIB00000084840","spectrum_index":101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148667-01!PHENYLTOLOXAMINE CITRATE","exact_mass":255.162,"inchikey":"ZZYHCCDMBJTROG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.173187,"smiles":"CN(C)CCOc1ccccc1Cc2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000084841","spectrum_index":102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306444-01!15962-46-6","exact_mass":254.094,"inchikey":"DKYWVDODHFEZIM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.104401,"smiles":"CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2","spectrum_id":"CCMSLIB00000084842","spectrum_index":103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001336005-01!Imidocarb dipropionate27885-92-3","exact_mass":348.17,"inchikey":"IRPJGGHUXQZOQW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.179749,"smiles":"O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4.CCC(O)=O","spectrum_id":"CCMSLIB00000084843","spectrum_index":104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862198-01!Ibudilast","exact_mass":230.142,"inchikey":"ZJVFLBOZORBYFE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.152435,"smiles":"CC(C)C(=O)c1c(nn2ccccc12)C(C)C","spectrum_id":"CCMSLIB00000084844","spectrum_index":105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074187-01!57-83-0","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-LEKSSAKUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.236145,"smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC/C/4=C/C(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000084845","spectrum_index":106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148140-01!3-Tropanylindole-3-carboxylate hydrochloride","exact_mass":284.152,"inchikey":"XIEGSJAEZIGKSA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.163544,"smiles":"CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4ccccc34.Cl","spectrum_id":"CCMSLIB00000084846","spectrum_index":107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333595-01!(R)-(+)-Propranolol hydrochloride13071-11-9","exact_mass":259.157,"inchikey":"ZMRUPTIKESYGQW-PFEQFJNWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.16861,"smiles":"CC(C)NC[C@@H](O)COc1cccc2ccccc12.Cl","spectrum_id":"CCMSLIB00000084847","spectrum_index":108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153150-01!L-655,708130477-52-0\"","exact_mass":341.138,"inchikey":"PCUIFSZMAIXEDE-YNODCEANSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.149048,"smiles":"CCOC(=O)c1ncn-2c1[C@@H]3CCNC3C(=O)c4cc(OC)ccc42","spectrum_id":"CCMSLIB00000084848","spectrum_index":109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154241-01!Scopolamin-N-oxide hydrobromide6106-81-6","exact_mass":319.142,"inchikey":"MGNNYKWRWHQLCR-FDJOISAFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.152924,"smiles":"C[N+]1([O-])[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4.Br","spectrum_id":"CCMSLIB00000084849","spectrum_index":110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002177847-01!Nalpha-Benzoyl-DL-arginine beta-naphthylamide hydrochloride913-04-2","exact_mass":403.201,"inchikey":"DEFAKPKFXYITPZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.213348,"smiles":"NC(=N)NCCCC(NC(=O)c1ccccc1)C(=O)Nc2ccc3ccccc3c2","spectrum_id":"CCMSLIB00000084850","spectrum_index":111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069389-01!130-26-7","exact_mass":304.91,"inchikey":"QCDFBFJGMNKBDO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.9216,"smiles":"Oc1c(I)cc(Cl)c2cccnc12","spectrum_id":"CCMSLIB00000084851","spectrum_index":112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000736771-01!Naloxone","exact_mass":327.147,"inchikey":"UZHSEJADLWPNLE-SJROMKODSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.157684,"smiles":"Oc1ccc2CC3N(CC=C)CC[C@]4(C5Oc1c24)[C@@]3(O)CCC5=O","spectrum_id":"CCMSLIB00000084852","spectrum_index":113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859594-01!Melatonin73-31-4","exact_mass":232.121,"inchikey":"DRLFMBDRBRZALE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.13121,"smiles":"COc1ccc2[nH]cc(CCNC(=O)C)c2c1","spectrum_id":"CCMSLIB00000084853","spectrum_index":114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148231-01!HARMALINE","exact_mass":214.111,"inchikey":"RERZNCLIYCABFS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.120773,"smiles":"COc1ccc2c3CCN=C(C)c3[nH]c2c1","spectrum_id":"CCMSLIB00000084854","spectrum_index":115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001240193-01!1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-3-(3-phenyl-pyrrolidin-1-yl)-propan-1-one\"","exact_mass":337.168,"inchikey":"QQZPGRDQMBPRFY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.179291,"smiles":"O=C(CCN1CCC(C1)c2ccccc2)c3ccc4OCCOc4c3.Cl","spectrum_id":"CCMSLIB00000084855","spectrum_index":116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240197-01!1-(4-Chloro-benzyl)-2-methyl-1H-benzoimidazole","exact_mass":256.077,"inchikey":"WNAQOLSMVPFGTE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.087585,"smiles":"Cc1nc2ccccc2n1Cc3ccc(Cl)cc3","spectrum_id":"CCMSLIB00000084856","spectrum_index":117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154046-01!50-55-5","exact_mass":608.273,"inchikey":"QEVHRUUCFGRFIF-MDEJGZGSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.286926,"smiles":"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","spectrum_id":"CCMSLIB00000084857","spectrum_index":118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069750-01!8-HYDROXY-5-NITROQUINOLINE","exact_mass":190.038,"inchikey":"RJIWZDNTCBHXAL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.047287,"smiles":"Oc1ccc([N+](=O)[O-])c2cccnc12","spectrum_id":"CCMSLIB00000084858","spectrum_index":119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860024-01!Benzamil hydrochloride","exact_mass":319.095,"inchikey":"ZNWMRWWNJBXNKJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":320.106018,"smiles":"NC(=NCc1ccccc1)NC(=O)c2nc(Cl)c(N)nc2N.Cl","spectrum_id":"CCMSLIB00000084859","spectrum_index":120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074110-01!","exact_mass":295.194,"inchikey":"VNJHUUNVDMYCRH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.205353,"smiles":"OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000084860","spectrum_index":121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074327-01!N'-(4-hydroxy-3-methoxybenzylidene)isonicotinohydrazide hydrate","exact_mass":271.096,"inchikey":"SFIRHJKRDXTVPG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.106079,"smiles":"COc1cc(C=NNC(=O)c2ccncc2)ccc1O.O","spectrum_id":"CCMSLIB00000084861","spectrum_index":122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148196-01!(+/-)-Brompheniramine maleate salt","exact_mass":318.073,"inchikey":"SRGKFVAASLQVBO-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.083923,"smiles":"CN(C)CCC(c1ccc(Br)cc1)c2ccccn2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000084862","spectrum_index":123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001163935-01!(+/-)-Vesamicol hydrochloride","exact_mass":259.194,"inchikey":"XJNUHVMJVWOYCW-GBNZRNLASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.204498,"smiles":"O[C@@H]1CCCC[C@H]1N2CCC(CC2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000084863","spectrum_index":124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304044-01! (Clindamycin)","exact_mass":424.18,"inchikey":"KWMXKEGEOADCEQ-WJSXERCESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.192139,"smiles":"CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O.O.Cl","spectrum_id":"CCMSLIB00000084864","spectrum_index":125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401387-01!Donepezil","exact_mass":379.215,"inchikey":"XWAIAVWHZJNZQQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.227173,"smiles":"COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC.Cl","spectrum_id":"CCMSLIB00000084865","spectrum_index":126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222328-01!66357-59-3","exact_mass":314.141,"inchikey":"GCKUZCNSYSMKKZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.151581,"smiles":"C\\N=C(/C[N+](=O)[O-])\\NCCSCc1oc(CN(C)C)cc1.Cl","spectrum_id":"CCMSLIB00000084866","spectrum_index":127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860020-01!1-Allyl-3,7-dimethyl-8-sulfophenylxanthine\"","exact_mass":376.084,"inchikey":"CDMZOKMMANFJMU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.094025,"smiles":"Cn1c(nc2n(C)c(=O)n(CC=C)c(=O)c12)c3ccc(cc3)S(=O)(=O)O","spectrum_id":"CCMSLIB00000084867","spectrum_index":128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862196-01!BW 723C86","exact_mass":286.114,"inchikey":"PYJBJMIBANAOFJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.125183,"smiles":"CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12.Cl","spectrum_id":"CCMSLIB00000084868","spectrum_index":129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001032084-01!Chlorhexidine dihydrochloride3697-42-5","exact_mass":504.203,"inchikey":"AVRXPIQGQAHQTQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.213287,"smiles":"Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1.Cl","spectrum_id":"CCMSLIB00000084869","spectrum_index":130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001242385-01![6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] acetate210639-90-0","exact_mass":376.142,"inchikey":"HTTVYKXJCQENKW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.153778,"smiles":"CCc1cc2c(=O)c(c3nc4ccccc4n3C)c(C)oc2cc1OC(=O)C","spectrum_id":"CCMSLIB00000084870","spectrum_index":131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401416-01!ROSIGLITAZONE HCl","exact_mass":357.115,"inchikey":"XRSCTTPDKURIIJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.126862,"smiles":"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3.Cl","spectrum_id":"CCMSLIB00000084871","spectrum_index":132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153373-01!N-Vanillylnonanamide2444-46-4","exact_mass":293.199,"inchikey":"RGOVYLWUIBMPGK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.209595,"smiles":"CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1","spectrum_id":"CCMSLIB00000084872","spectrum_index":133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069725-01!SULFAPYRIDINE","exact_mass":249.057,"inchikey":"GECHUMIMRBOMGK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.067291,"smiles":"Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2","spectrum_id":"CCMSLIB00000084874","spectrum_index":134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000521341-01!Acridinamine","exact_mass":194.084,"inchikey":"LOMMDWBTANPFEJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.09462,"smiles":"Nc1cccc2nc3ccccc3cc12","spectrum_id":"CCMSLIB00000084875","spectrum_index":135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862191-01!Quinelorane dihydrochloride","exact_mass":246.184,"inchikey":"UYDHDLDHBNHJQJ-HTMVYDOJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.193832,"smiles":"CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21.Cl","spectrum_id":"CCMSLIB00000084876","spectrum_index":136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240208-01!2-[4-(4-Methoxy-benzoyl)-piperazin-1-yl]-1-morpholin-4-yl-ethanone","exact_mass":347.185,"inchikey":"PSWBKVWMVVCATC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.19519,"smiles":"COc1ccc(cc1)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2","spectrum_id":"CCMSLIB00000084877","spectrum_index":137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332642-01!Sodium glycocholate hydrate863-57-0","exact_mass":465.309,"inchikey":"YWROUPFMHKARON-HJRQWJHVSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.321594,"smiles":"C[C@H](CCC(=O)NCC(=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]3C[C@H](O)[C@]12C.O.[Na+]","spectrum_id":"CCMSLIB00000084878","spectrum_index":138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153485-01!R(-)-Me5 hydriodide","exact_mass":207.162,"inchikey":"AQLAXCGHPBMFIJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":208.172623,"smiles":"CC(C)C(N)COc1c(C)cccc1C.I","spectrum_id":"CCMSLIB00000084879","spectrum_index":139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154255-01!Pimethixene maleate13187-06-9","exact_mass":293.124,"inchikey":"IPANUAHQWFDVAG-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.135986,"smiles":"CN1CCC(=C2c3ccccc3Sc4ccccc24)CC1.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000084880","spectrum_index":140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069761-01!ALPHA-METHYL-P-[1-OXO-2-ISOINDOLINYL]-BENZENEACETIC ACID","exact_mass":281.105,"inchikey":"RJMIEHBSYVWVIN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.115356,"smiles":"CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O","spectrum_id":"CCMSLIB00000084881","spectrum_index":141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069781-01!","exact_mass":179.106,"inchikey":"YPDVTKJXVHYWFY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.114166,"smiles":"CC(C)NNC(=O)c1ccncc1.OP(=O)(O)O","spectrum_id":"CCMSLIB00000084882","spectrum_index":142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859951-01!","exact_mass":458.174,"inchikey":"JCNPYMDDOUQTBK-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":459.186096,"smiles":"CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+]","spectrum_id":"CCMSLIB00000084883","spectrum_index":143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859995-01!GBR 12935 dihydrochloride","exact_mass":414.267,"inchikey":"YMGXBGVMAOTRFZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.279846,"smiles":"C(CN1CCN(CCOC(c2ccccc2)c3ccccc3)CC1)Cc4ccccc4.Cl","spectrum_id":"CCMSLIB00000084884","spectrum_index":144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076118-01!TIAPRIDE HYDROCHLORIDE","exact_mass":328.146,"inchikey":"OTFDPNXIVHBTKW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.156708,"smiles":"CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C.Cl","spectrum_id":"CCMSLIB00000084885","spectrum_index":145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148620-01!","exact_mass":281.178,"inchikey":"LPRLDRXGWKXRMQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.189606,"smiles":"CN1CCC(CC1)OC(c2ccccc2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000084886","spectrum_index":146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001148648-01!2,2-DICHLORO-N-[4-HYDROXYPHENYL]-N-METHYLACETAMIDE 2-FUROIC ACID ESTER\"","exact_mass":327.007,"inchikey":"BDYYDXJSHYEDGB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.016998,"smiles":"CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1","spectrum_id":"CCMSLIB00000084887","spectrum_index":147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000863292-01!Methysergide maleate salt","exact_mass":353.21,"inchikey":"LWYXFDXUMVEZKS-ZVFOLQIPSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.221466,"smiles":"CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000084888","spectrum_index":148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148213-01!","exact_mass":264.163,"inchikey":"YNPFMWCWRVTGKJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.173645,"smiles":"CN1CCN2C(C1)c3ccccc3Cc4ccccc24.Cl","spectrum_id":"CCMSLIB00000084889","spectrum_index":149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195656-01!Celecoxib169590-42-5","exact_mass":381.076,"inchikey":"RZEKVGVHFLEQIL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.087006,"smiles":"Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F","spectrum_id":"CCMSLIB00000084890","spectrum_index":150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401405-01!SUMATRIPTAN SUCCINATE","exact_mass":295.135,"inchikey":"PORMUFZNYQJOEI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.14563,"smiles":"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00000084891","spectrum_index":151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153183-01!SB-204070 hydrochloride","exact_mass":382.166,"inchikey":"YEQGKAOSYSXEPU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.177551,"smiles":"CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1.Cl","spectrum_id":"CCMSLIB00000084892","spectrum_index":152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076533-01!KHELLIN","exact_mass":260.068,"inchikey":"HSMPDPBYAYSOBC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.078308,"smiles":"COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13","spectrum_id":"CCMSLIB00000084893","spectrum_index":153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077329-01!","exact_mass":245.012,"inchikey":"DGFYECXYGUIODH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.022491,"smiles":"NC(=N)NC(=O)Cc1c(Cl)cccc1Cl.Cl","spectrum_id":"CCMSLIB00000084894","spectrum_index":154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077334-01!(TYR0)-MELANOCYTE-STIMULATING HORMONE-RELEASE INHIBITING FACTOR","exact_mass":447.248,"inchikey":"FEARKJXFXOBPLB-BZSNNMDCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.258942,"smiles":"CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N","spectrum_id":"CCMSLIB00000084895","spectrum_index":155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146904-01!52-86-8","exact_mass":375.14,"inchikey":"LNEPOXFFQSENCJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.152344,"smiles":"OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3","spectrum_id":"CCMSLIB00000084896","spectrum_index":156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332489-01!H-7","exact_mass":291.104,"inchikey":"BDVFVCGFMNCYPV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.114258,"smiles":"CC1CNCCN1S(=O)(=O)c2cccc3cnccc23","spectrum_id":"CCMSLIB00000084897","spectrum_index":157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069674-01!","exact_mass":239.152,"inchikey":"SOYAGMVKMXZVNZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.160828,"smiles":"CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000084898","spectrum_index":158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056765-01!Trimipramine maleate salt","exact_mass":294.21,"inchikey":"YDGHCKHAXOUQOS-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.221405,"smiles":"CC(CN(C)C)CN1c2ccccc2CCc3ccccc13.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000084899","spectrum_index":159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001173429-01!","exact_mass":590.382,"inchikey":"RDHDUYAKDYQPEW-HWLWSTNVSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":591.394592,"smiles":"CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)[O-].[Na+]","spectrum_id":"CCMSLIB00000084900","spectrum_index":160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153304-01!Rutaecarpine84-26-4","exact_mass":287.106,"inchikey":"ACVGWSKVRYFWRP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.117371,"smiles":"O=c1n2CCc3c([nH]c4ccccc34)-c2nc5ccccc15","spectrum_id":"CCMSLIB00000084901","spectrum_index":161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153405-01!Formoterol fumarate dihydrate183814-30-4","exact_mass":344.174,"inchikey":"AXAGNMKWGBWLMO-JITBQSAISA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.183746,"smiles":"COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.[O-]C(=O)/C=C/C(=O)[O-]","spectrum_id":"CCMSLIB00000084902","spectrum_index":162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153928-01!FluniSOLIDe3385-03-3","exact_mass":434.21,"inchikey":"XSFJVAJPIHIPKU-XWCQMRHXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.222015,"smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","spectrum_id":"CCMSLIB00000084903","spectrum_index":163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154165-01!Clocortolone pivalate34097-16-0","exact_mass":494.224,"inchikey":"SXYZQZLHAIHKKY-GSTUPEFVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.235718,"smiles":"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00000084904","spectrum_index":164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002473308-01!","exact_mass":262.074,"inchikey":"JNLNPCNGMHKCKO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.083801,"smiles":"Oc1[nH]c2ccccc2c1C3=Nc4ccccc4C3=O","spectrum_id":"CCMSLIB00000084905","spectrum_index":165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028628-01!","exact_mass":219.041,"inchikey":"IPWKIXLWTCNBKN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.050491,"smiles":"Cc1ncc([N+](=O)[O-])n1CC(O)CCl","spectrum_id":"CCMSLIB00000084906","spectrum_index":166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028709-01!Meclizine hydrochloride","exact_mass":390.186,"inchikey":"GJNMJOHYRWHJQB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.197388,"smiles":"Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1.Cl","spectrum_id":"CCMSLIB00000084907","spectrum_index":167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860031-01!BMY 7378 dihydrochloride","exact_mass":385.237,"inchikey":"JKGOYMAYLBLTFW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.248047,"smiles":"COc1ccccc1N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2.Cl","spectrum_id":"CCMSLIB00000084908","spectrum_index":168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001074123-01!2,6-DIAMINO-3-(PHENYLAZO)-PYRIDINE HYDROCHLORIDE136-40-3\"","exact_mass":213.101,"inchikey":"QQBPIHBUCMDKFG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.111328,"smiles":"Nc1ccc(N=Nc2ccccc2)c(N)n1.Cl","spectrum_id":"CCMSLIB00000084909","spectrum_index":169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076478-01!","exact_mass":311.189,"inchikey":"LKPINBXAWIMZCG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.199799,"smiles":"CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000084910","spectrum_index":170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304038-01!29122-68-7","exact_mass":266.163,"inchikey":"METKIMKYRPQLGS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.172791,"smiles":"CC(C)NCC(O)COc1ccc(CC(=O)N)cc1","spectrum_id":"CCMSLIB00000084911","spectrum_index":171},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001332387-01!Chlorhexidine55-56-1","exact_mass":504.203,"inchikey":"GHXZTYHSJHQHIJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.112228,"smiles":"Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00000084912","spectrum_index":172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332387-01!Chlorhexidine55-56-1","exact_mass":504.203,"inchikey":"GHXZTYHSJHQHIJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.214111,"smiles":"Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1","spectrum_id":"CCMSLIB00000084913","spectrum_index":173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153839-01!Dosulepin hydrochloride897-15-4","exact_mass":295.139,"inchikey":"XUPZAARQDNSRJB-SJDTYFKWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.150879,"smiles":"CN(C)CC/C=C/1\\c2ccccc2CSc3ccccc13.Cl","spectrum_id":"CCMSLIB00000084914","spectrum_index":174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222228-01!6153-33-9","exact_mass":276.163,"inchikey":"YCDAPCCNEGKIRH-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.173401,"smiles":"CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.[O-]S(=O)(=O)c1ccc2ccccc2c1","spectrum_id":"CCMSLIB00000084915","spectrum_index":175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860037-01!Benoxathian hydrochloride","exact_mass":361.135,"inchikey":"OWRADFDDJVNMGL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.145996,"smiles":"COc1cccc(OC)c1OCCNCC2CSc3ccccc3O2.Cl","spectrum_id":"CCMSLIB00000084916","spectrum_index":176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077272-01!Enalapril maleate salt","exact_mass":376.2,"inchikey":"OYFJQPXVCSSHAI-QFPUQLAESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.210754,"smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000084917","spectrum_index":177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332531-01!Doxycycline hyclate24390-14-5","exact_mass":444.153,"inchikey":"RRXFFFRYNLDYQX-BEQNREIPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.164124,"smiles":"C[C@@H]1C2[C@H](O)C3[C@H](N(C)C)C(=O)C(=C(O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)C(=O)N.CCO.Cl.O","spectrum_id":"CCMSLIB00000084918","spectrum_index":178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401428-01!CEFPODOXIME PROXETIL","exact_mass":557.125,"inchikey":"LTINZAODLRIQIX-OBEQYXGQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":558.13562,"smiles":"COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=NOC)c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C","spectrum_id":"CCMSLIB00000084919","spectrum_index":179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153350-01!1-[2-(Trifluoromethyl)phenyl]imidazole25371-96-4","exact_mass":212.056,"inchikey":"WZBWBNCQUTXYEL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":213.065704,"smiles":"FC(F)(F)c1ccccc1n2ccnc2","spectrum_id":"CCMSLIB00000084920","spectrum_index":180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153415-01!ICI 118,551 hydrochloride72795-19-8\"","exact_mass":277.204,"inchikey":"KBXMBGWSOLBOQM-LINSIKMZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.215515,"smiles":"CC(C)N[C@@H](C)[C@@H](O)COc1ccc(C)c2CCCc21.Cl","spectrum_id":"CCMSLIB00000084921","spectrum_index":181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153939-01!Vitexin3681-93-4","exact_mass":432.106,"inchikey":"SGEWCQFRYRRZDC-YWFAZRBLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.115295,"smiles":"OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)cc4","spectrum_id":"CCMSLIB00000084922","spectrum_index":182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028529-01!SILYBIN22888-70-6","exact_mass":482.121,"inchikey":"SEBFKMXJBCUCAI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.131927,"smiles":"COc1cc(ccc1O)C2Oc3cc(ccc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O","spectrum_id":"CCMSLIB00000084923","spectrum_index":183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859999-01!Dilazep dihydrochloride","exact_mass":604.3,"inchikey":"YLKCJCKBCGPGER-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":605.3125,"smiles":"COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2.Cl","spectrum_id":"CCMSLIB00000084924","spectrum_index":184},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000859999-01!Dilazep dihydrochloride","exact_mass":604.3,"inchikey":"YLKCJCKBCGPGER-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.158417,"smiles":"COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2.Cl","spectrum_id":"CCMSLIB00000084925","spectrum_index":185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000863279-01!","exact_mass":307.215,"inchikey":"CHDPSNLJFOQTRK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.225494,"smiles":"CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl","spectrum_id":"CCMSLIB00000084926","spectrum_index":186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076085-01!Buspar","exact_mass":385.248,"inchikey":"RICLFGYGYQXUFH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.258698,"smiles":"O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4.Cl","spectrum_id":"CCMSLIB00000084927","spectrum_index":187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148112-01!LOBELINE HYDROCHLORIDE","exact_mass":337.204,"inchikey":"MKMYPTLXLWOUSO-NFQNBQCWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.215057,"smiles":"CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000084928","spectrum_index":188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148211-01!","exact_mass":357.23,"inchikey":"SWIJYDAEGSIQPZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.242279,"smiles":"CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000084929","spectrum_index":189},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001148225-01!(-)-BEBEERINE","exact_mass":594.273,"inchikey":"NGZXDRGWBULKFA-VSGBNLITSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.147308,"smiles":"COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4","spectrum_id":"CCMSLIB00000084930","spectrum_index":190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148225-01!(-)-BEBEERINE","exact_mass":594.273,"inchikey":"NGZXDRGWBULKFA-VSGBNLITSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":595.283142,"smiles":"COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4","spectrum_id":"CCMSLIB00000084931","spectrum_index":191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401465-01!OLOPATADINE HYDROCHLORIDE","exact_mass":337.168,"inchikey":"HVRLZEKDTUEKQH-NOILCQHBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.178741,"smiles":"CN(C)CC/C=C\\1/c2ccccc2COc3ccc(CC(=O)O)cc13.Cl","spectrum_id":"CCMSLIB00000084932","spectrum_index":192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069585-01!","exact_mass":404.256,"inchikey":"PCZOHLXUXFIOCF-BXMDZJJMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.265869,"smiles":"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","spectrum_id":"CCMSLIB00000084933","spectrum_index":193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074886-01!BIO","exact_mass":354.996,"inchikey":"JBFAMTBDRIBCKO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.004852,"smiles":"ON=C1C(=Nc2ccccc12)c3c(O)[nH]c4cc(Br)ccc34","spectrum_id":"CCMSLIB00000084934","spectrum_index":194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076677-01!Moban","exact_mass":276.184,"inchikey":"GQWNECFJGBQMBO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.193787,"smiles":"CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12.Cl","spectrum_id":"CCMSLIB00000084935","spectrum_index":195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195647-01!TBA-2010_Sertraline_1","exact_mass":305.074,"inchikey":"VGKDLMBJGBXTGI-SJCJKPOMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.084015,"smiles":"CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13","spectrum_id":"CCMSLIB00000084936","spectrum_index":196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333164-01!Aldosterone52-39-1","exact_mass":360.194,"inchikey":"PQSUYGKTWSAVDQ-ZVIOFETBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202942,"smiles":"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","spectrum_id":"CCMSLIB00000084937","spectrum_index":197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333200-01!","exact_mass":404.206,"inchikey":"NFKPPSNTQMFDIW-KQGICBIGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.216888,"smiles":"Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4.Cl","spectrum_id":"CCMSLIB00000084938","spectrum_index":198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154122-01!Sertaconazole nitrate99592-39-9","exact_mass":435.997,"inchikey":"HAAITRDZHUANGT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.008759,"smiles":"Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1.O[N+](=O)[O-]","spectrum_id":"CCMSLIB00000084939","spectrum_index":199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055359-01!DOXORUBICIN HYDROCHLORIDE","exact_mass":543.174,"inchikey":"MWWSFMDVAYGXBV-RUELKSSGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":544.184143,"smiles":"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.Cl","spectrum_id":"CCMSLIB00000084940","spectrum_index":200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304727-01!MONTELUKAST SODIUM","exact_mass":585.21,"inchikey":"LBFBRXGCXUHRJY-HKHDRNBDSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":586.221802,"smiles":"CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)[O-])CC2)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3.[Na+]","spectrum_id":"CCMSLIB00000084941","spectrum_index":201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333231-01!DEHYDROEPIANDROSTERONE53-43-0","exact_mass":288.209,"inchikey":"FMGSKLZLMKYGDP-USOAJAOKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.217011,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]2CCC1=O","spectrum_id":"CCMSLIB00000084942","spectrum_index":202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153377-01!1-PIPERIDINYLETHYL-1H-INDOLE-3-CARBOXYLATE HYDROCHLORIDE135938-17-9","exact_mass":272.152,"inchikey":"LYMBEMCUJNDSBZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.162231,"smiles":"O=C(OCCN1CCCCC1)c2c[nH]c3ccccc23.Cl","spectrum_id":"CCMSLIB00000084943","spectrum_index":203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028388-01!PHYSOSTIGMINE SALICYLATE","exact_mass":275.163,"inchikey":"HZOTZTANVBDFOF-PBCQUBLHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.172668,"smiles":"CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.OC(=O)c1ccccc1O","spectrum_id":"CCMSLIB00000084944","spectrum_index":204},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000862189-01!Linopirdine","exact_mass":391.168,"inchikey":"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":196.592758,"smiles":"O=C1N(c2ccccc2C1(Cc3ccncc3)Cc4ccncc4)c5ccccc5","spectrum_id":"CCMSLIB00000084945","spectrum_index":205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862189-01!Linopirdine","exact_mass":391.168,"inchikey":"YEJCDKJIEMIWRQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.177032,"smiles":"O=C1N(c2ccccc2C1(Cc3ccncc3)Cc4ccncc4)c5ccccc5","spectrum_id":"CCMSLIB00000084946","spectrum_index":206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148200-01!Ketotifen fumarate salt","exact_mass":309.119,"inchikey":"YNQQEYBLVYAWNX-WLHGVMLRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.128662,"smiles":"CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000084947","spectrum_index":207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335956-01!Naringin10236-47-2","exact_mass":580.179,"inchikey":"DFPMSGMNTNDNHN-JJLSSNRUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.18811,"smiles":"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000084948","spectrum_index":208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154007-01!Methotrimeprazine maleate salt7104-38-3","exact_mass":328.161,"inchikey":"IFLZPECPTYCEBR-VIEYUMQNSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.171417,"smiles":"COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000084949","spectrum_index":209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069734-01!HYDROCORTISONE ACETATE","exact_mass":404.22,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.228394,"smiles":"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C","spectrum_id":"CCMSLIB00000084950","spectrum_index":210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000859929-01!1,7-Dimethylxanthine\"","exact_mass":180.065,"inchikey":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.071884,"smiles":"Cn1cnc2[nH]c(=O)n(C)c(=O)c12","spectrum_id":"CCMSLIB00000084951","spectrum_index":211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001074128-01!ALPHA-[1-(T-BUTYLAMINO)ETHYL]-2,5-DIMETHOXYBENZYL ALCOHOL HYDROCHLORIDE\"","exact_mass":267.183,"inchikey":"URPAECSKKQLCII-LPJGFKLNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.192047,"smiles":"COc1ccc(OC)c(c1)[C@@H](O)[C@H](C)NC(C)(C)C.Cl","spectrum_id":"CCMSLIB00000084952","spectrum_index":212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077267-01!","exact_mass":263.167,"inchikey":"SHAYBENGXDALFF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.176727,"smiles":"CNCCC=C1c2ccccc2CCc3ccccc13.Cl","spectrum_id":"CCMSLIB00000084953","spectrum_index":213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146901-01!21-ACETOXYPREGNENOLONE","exact_mass":374.246,"inchikey":"MDJRZSNPHZEMJH-MTMZYOSNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.25415,"smiles":"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000084954","spectrum_index":214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148205-01!41859-67-0","exact_mass":361.108,"inchikey":"IIBYAHWJQTYFKB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.116821,"smiles":"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O","spectrum_id":"CCMSLIB00000084955","spectrum_index":215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148242-01!","exact_mass":276.08,"inchikey":"OPXKTCUYRHXSBK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.087891,"smiles":"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl","spectrum_id":"CCMSLIB00000084956","spectrum_index":216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001148580-01!6ALPHA,9ALPHA-DIFLUOROPREDNISOLONE 21-ACETATE 17-BUTYRATE\"","exact_mass":508.227,"inchikey":"WYQPLTPSGFELIB-JTQPXKBDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.236938,"smiles":"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","spectrum_id":"CCMSLIB00000084958","spectrum_index":217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401377-01!Atomoxetine hydrochloride","exact_mass":255.162,"inchikey":"LUCXVPAZUDVVBT-UNTBIKODSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.171143,"smiles":"CNCC[C@@H](Oc1ccccc1C)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000084959","spectrum_index":218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859930-01!O6-Benzylguanine","exact_mass":241.096,"inchikey":"KRWMERLEINMZFT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.104523,"smiles":"Nc1nc(OCc2ccccc2)c3[nH]cnc3n1","spectrum_id":"CCMSLIB00000084960","spectrum_index":219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859935-01!beta;-Carboline-3-carboxylic acid N-methylamide","exact_mass":225.09,"inchikey":"LTODWURWNDCSOY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.098114,"smiles":"CNC(=O)c1cc2c(c[nH]1)nc3ccccc32","spectrum_id":"CCMSLIB00000084961","spectrum_index":220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074194-01!53-86-1","exact_mass":357.077,"inchikey":"CGIGDMFJXJATDK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.084473,"smiles":"COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1","spectrum_id":"CCMSLIB00000084962","spectrum_index":221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148390-01!DL-KAWAIN","exact_mass":230.094,"inchikey":"XEAQIWGXBXCYFX-BQYQJAHWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.101852,"smiles":"COC1=CC(=O)OC(C1)/C=C/c2ccccc2","spectrum_id":"CCMSLIB00000084963","spectrum_index":222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201790-01!Mequitazine","exact_mass":322.15,"inchikey":"HOKDBMAJZXIPGC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.158966,"smiles":"C(C1CN2CCC1CC2)N3c4ccccc4Sc5ccccc35","spectrum_id":"CCMSLIB00000084964","spectrum_index":223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002696003-01!84226-12-0","exact_mass":340.155,"inchikey":"HFJFXXDHVWLIKX-YDALLXLXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.165009,"smiles":"CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC.Cl","spectrum_id":"CCMSLIB00000084965","spectrum_index":224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000881153-01!","exact_mass":181.11,"inchikey":"SQVIAVUSQAWMKL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":182.117508,"smiles":"CCNCC(O)c1cccc(O)c1","spectrum_id":"CCMSLIB00000084966","spectrum_index":225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076062-01!Bendrofluazide","exact_mass":421.038,"inchikey":"HDWIHXWEUNVBIY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.045197,"smiles":"NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F","spectrum_id":"CCMSLIB00000084967","spectrum_index":226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077290-01!","exact_mass":289.135,"inchikey":"VEYWWAGBHABATA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.142853,"smiles":"CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2.Cl","spectrum_id":"CCMSLIB00000084968","spectrum_index":227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201741-01!Phentolamine","exact_mass":281.153,"inchikey":"MRBDMNSDAVCSSF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.160919,"smiles":"Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3","spectrum_id":"CCMSLIB00000084971","spectrum_index":228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332469-01!D-Sphingosine123-78-4","exact_mass":299.282,"inchikey":"WWUZIQQURGPMPG-KRWOKUGFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.290833,"smiles":"CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO","spectrum_id":"CCMSLIB00000084972","spectrum_index":229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332513-01!Rufinamide","exact_mass":238.067,"inchikey":"POGQSBRIGCQNEG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.073654,"smiles":"NC(=O)c1cn(Cc2c(F)cccc2F)nn1","spectrum_id":"CCMSLIB00000084973","spectrum_index":230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401402-01!(+)-3-HYDROXY-N-METHYLMORPHINAN D-TARTRATE","exact_mass":257.178,"inchikey":"RWTWIZDKEIWLKQ-YPYJQMNVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.184967,"smiles":"CN1CC[C@]23CCCC[C@@H]3[C@@H]1Cc4ccc(O)cc42.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000084974","spectrum_index":231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153265-01!","exact_mass":252.116,"inchikey":"AQIXAKUUQRKLND-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.123383,"smiles":"CN=C(NCCSCc1[nH]cnc1C)NC#N","spectrum_id":"CCMSLIB00000084975","spectrum_index":232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153960-01!Acacetin480-44-4","exact_mass":284.068,"inchikey":"DANYIYRPLHHOCZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.076233,"smiles":"COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2","spectrum_id":"CCMSLIB00000084976","spectrum_index":233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028670-01!DIMENHYDRINATE","exact_mass":255.162,"inchikey":"NTZCUBODONTYCA-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.169983,"smiles":"CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C(=O)[O-])c2nc(Cl)[nH]c2c1=O","spectrum_id":"CCMSLIB00000084977","spectrum_index":234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056593-01!","exact_mass":386.163,"inchikey":"IOTXSIGGFRQYKW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.171082,"smiles":"CCCc1c(nn(c1c2ccc(O)cc2)c3ccc(O)cc3)c4ccc(O)cc4","spectrum_id":"CCMSLIB00000084978","spectrum_index":235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066352-01!Adenine 9-beta;-D-arabinofuranoside","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-UHTZMRCNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.103363,"smiles":"Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O","spectrum_id":"CCMSLIB00000084979","spectrum_index":236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148466-01!79794-75-5","exact_mass":382.145,"inchikey":"JCCNYMKQOSZNPW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.154114,"smiles":"CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1","spectrum_id":"CCMSLIB00000084980","spectrum_index":237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240241-01!Reichsteins substance S","exact_mass":346.214,"inchikey":"WHBHBVVOGNECLV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.221375,"smiles":"CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO","spectrum_id":"CCMSLIB00000084981","spectrum_index":238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333972-01!Nalbuphine hydrochloride hydrate","exact_mass":357.194,"inchikey":"IUGXDRGXUYNFHK-XSFMULHUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.200867,"smiles":"O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c54.O.Cl","spectrum_id":"CCMSLIB00000084982","spectrum_index":239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153944-01!Foliosidine2520-38-9","exact_mass":307.142,"inchikey":"IUPYLWAXGAJZQC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.149323,"smiles":"COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12","spectrum_id":"CCMSLIB00000084983","spectrum_index":240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172474-01!RX 821002","exact_mass":234.1,"inchikey":"IMPOOMVZVWKSAP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.108093,"smiles":"COC1(COc2ccccc2O1)C3=NCCN3.Cl","spectrum_id":"CCMSLIB00000084984","spectrum_index":241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222307-01!N-Ethyl-o-crotonotoluidide483-63-6","exact_mass":203.131,"inchikey":"DNTGGZPQPQTDQF-XBXARRHUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.138443,"smiles":"CCN(C(=O)/C=C/C)c1ccccc1C","spectrum_id":"CCMSLIB00000084985","spectrum_index":242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028626-01!","exact_mass":380.025,"inchikey":"DDXORDQKGIZAME-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.033905,"smiles":"Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1.O[N+](=O)[O-]","spectrum_id":"CCMSLIB00000084986","spectrum_index":243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069434-01!(RS)-(+/-)-SULPIRIDE15676-16-1","exact_mass":341.141,"inchikey":"BGRJTUBHPOOWDU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.148529,"smiles":"CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N","spectrum_id":"CCMSLIB00000084987","spectrum_index":244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859991-01!Apigenin520-36-5","exact_mass":270.053,"inchikey":"KZNIFHPLKGYRTM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.06015,"smiles":"Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2","spectrum_id":"CCMSLIB00000084988","spectrum_index":245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066371-01!Terbutryn886-50-0","exact_mass":241.136,"inchikey":"IROINLKCQGIITA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.144852,"smiles":"CCNc1nc(NC(C)(C)C)nc(SC)n1","spectrum_id":"CCMSLIB00000084989","spectrum_index":246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074890-01!NU6027","exact_mass":251.138,"inchikey":"DGWXOLHKVGDQLN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.146271,"smiles":"Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1","spectrum_id":"CCMSLIB00000084990","spectrum_index":247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077345-01!","exact_mass":285.063,"inchikey":"PTOAARAWEBMLNO-KVQBGUIXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.069641,"smiles":"Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3","spectrum_id":"CCMSLIB00000084991","spectrum_index":248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148188-01!","exact_mass":393.185,"inchikey":"HXCNRYXBZNHDNE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.193207,"smiles":"Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4","spectrum_id":"CCMSLIB00000084992","spectrum_index":249},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001148188-01!","exact_mass":393.185,"inchikey":"HXCNRYXBZNHDNE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":197.600052,"smiles":"Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4","spectrum_id":"CCMSLIB00000084993","spectrum_index":250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304095-01!","exact_mass":236.152,"inchikey":"HCBIBCJNVBAKAB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":237.15979,"smiles":"CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl","spectrum_id":"CCMSLIB00000084994","spectrum_index":251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401411-01!Ifenprodil","exact_mass":325.204,"inchikey":"NZPCOCBMEYADME-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.212433,"smiles":"CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.O.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000084995","spectrum_index":252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001032112-01!","exact_mass":241.085,"inchikey":"VBIZUNYMJSPHBH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.092972,"smiles":"Oc1ccccc1C=NNC(=O)c2ccncc2","spectrum_id":"CCMSLIB00000084996","spectrum_index":253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001240209-01!5-Phenyl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one\"","exact_mass":296.098,"inchikey":"AIZFEOPQVZBNGH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.106659,"smiles":"O=C1CN=C(c2c3CCCCc3sc2N1)c4ccccc4","spectrum_id":"CCMSLIB00000084997","spectrum_index":254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153439-01!alpha-Methyl-DL-tyrosine methyl ester hydrochloride7361-31-1","exact_mass":209.105,"inchikey":"OOVDEPZODSXAMU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":210.11232,"smiles":"COC(=O)C(C)(N)Cc1ccc(O)cc1.Cl","spectrum_id":"CCMSLIB00000084998","spectrum_index":255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154190-01!Todralazine hydrochloride3778-76-5","exact_mass":232.096,"inchikey":"OMCOKCNIYWULQH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.103027,"smiles":"CCOC(=O)NNc1nncc2ccccc12.Cl","spectrum_id":"CCMSLIB00000084999","spectrum_index":256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002172458-01!1,3-DIPROPYL-7-METHYLXANTHINE31542-63-9\"","exact_mass":250.143,"inchikey":"QVAYTZAGDQIWMB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":251.150223,"smiles":"CCCn1c(=O)n(CCC)c2ncn(C)c2c1=O","spectrum_id":"CCMSLIB00000085000","spectrum_index":257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076129-01!","exact_mass":287.225,"inchikey":"ZFSPFXJSEHCTTR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.233368,"smiles":"OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085001","spectrum_index":258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076157-01!426-13-1","exact_mass":376.205,"inchikey":"FAOZLTXFLGPHNG-KNAQIMQKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.211914,"smiles":"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","spectrum_id":"CCMSLIB00000085002","spectrum_index":259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148102-01!","exact_mass":403.226,"inchikey":"WZHJKEUHNJHDLS-QTGUNEKASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.234253,"smiles":"CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45","spectrum_id":"CCMSLIB00000085003","spectrum_index":260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401433-01!ITOPRIDE HCl","exact_mass":358.189,"inchikey":"ZTOUXLLIPWWHSR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.197083,"smiles":"COc1ccc(cc1OC)C(=O)NCc2ccc(OCCN(C)C)cc2.Cl","spectrum_id":"CCMSLIB00000085004","spectrum_index":261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153303-01!","exact_mass":360.132,"inchikey":"OYFHPBSUARUOQE-OBGWFSINSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.138336,"smiles":"CCO/C(=C\\1/C(C(=C(C)N=C1C)C(=O)OC)c2cccc(c2)[N+](=O)[O-])/O","spectrum_id":"CCMSLIB00000085005","spectrum_index":262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154089-01!Zuclopenthixol hydrochloride633-59-0","exact_mass":400.138,"inchikey":"BUVIOIVVDWLSMQ-CVIBNLPVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.145447,"smiles":"OCCN1CCN(CC/C=C\\2/c3ccccc3Sc4ccc(Cl)cc24)CC1.Cl","spectrum_id":"CCMSLIB00000085008","spectrum_index":263},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002154089-01!Zuclopenthixol hydrochloride633-59-0","exact_mass":400.138,"inchikey":"BUVIOIVVDWLSMQ-CVIBNLPVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":201.075531,"smiles":"OCCN1CCN(CC/C=C\\2/c3ccccc3Sc4ccc(Cl)cc24)CC1.Cl","spectrum_id":"CCMSLIB00000085009","spectrum_index":264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028447-01!","exact_mass":268.146,"inchikey":"RGLYKWWBQGJZGM-ISLYRVAYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.152069,"smiles":"CC/C(=C(/CC)\\c1ccc(O)cc1)/c2ccc(O)cc2","spectrum_id":"CCMSLIB00000085010","spectrum_index":265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000863288-01!Fluvoxamine maleate","exact_mass":318.156,"inchikey":"LFMYNZPAVPMEGP-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.163544,"smiles":"COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085012","spectrum_index":266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074102-01!","exact_mass":199.168,"inchikey":"PGNKBEARDDELNB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":200.174316,"smiles":"CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085013","spectrum_index":267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076354-01!","exact_mass":303.102,"inchikey":"OFBIFZUFASYYRE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.109131,"smiles":"CCOC(=O)c1ncn-2c1CN(C)C(=O)c3cc(F)ccc32","spectrum_id":"CCMSLIB00000085014","spectrum_index":268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165780-01!Fluconazole86386-73-4","exact_mass":306.104,"inchikey":"RFHAOTPXVQNOHP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.110626,"smiles":"OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F","spectrum_id":"CCMSLIB00000085015","spectrum_index":269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153993-01!Alclometasone dipropionate66734-13-2","exact_mass":520.223,"inchikey":"DJHCCTTVDRAMEH-LSTGEUPGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.228699,"smiles":"CCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C","spectrum_id":"CCMSLIB00000085016","spectrum_index":270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028406-01!HEXESTROL DIPROPIONATE","exact_mass":382.214,"inchikey":"HZLYMVNJKHJFRO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.221558,"smiles":"CCC(C(CC)c1ccc(OC(=O)CC)cc1)c2ccc(OC(=O)CC)cc2","spectrum_id":"CCMSLIB00000085017","spectrum_index":271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069388-01!(R)-(+)-SKF-38393 HYDROCHLORIDE","exact_mass":255.126,"inchikey":"YEWHJCLOUYPAOH-PFEQFJNWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.13324,"smiles":"Oc1cc2CCNC[C@H](c3ccccc3)c2cc1O.Cl","spectrum_id":"CCMSLIB00000085018","spectrum_index":272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000701325-01!2-phenyl-1H-benzimidazole","exact_mass":194.084,"inchikey":"DWYHDSLIWMUSOO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.091995,"smiles":"c1ccc(cc1)c2nc3ccccc3[nH]2","spectrum_id":"CCMSLIB00000085019","spectrum_index":273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401413-01!ESOMEPRAZOLE Mg","exact_mass":712.199,"inchikey":"KWORUUGOSLYAGD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":713.215271,"smiles":"COc1ccc2n([Mg]n3c(nc4cc(OC)ccc34)S(=O)Cc5ncc(C)c(OC)c5C)c(nc2c1)S(=O)Cc6ncc(C)c(OC)c6C","spectrum_id":"CCMSLIB00000085020","spectrum_index":274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153326-01!SB 205384160296-13-9","exact_mass":330.104,"inchikey":"JDTZAGLGBRRCJT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.111176,"smiles":"CC#CCOC(=O)c1c(C)nc2sc3CC(O)CCc3c2c1N","spectrum_id":"CCMSLIB00000085021","spectrum_index":275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153374-01!(-)-Eseroline fumarate salt104015-29-4","exact_mass":218.142,"inchikey":"PBZRRADJWNBPNY-FFWXGFFISA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.148575,"smiles":"CN1CC[C@]2(C)[C@H]1N(C)c3ccc(O)cc32.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085022","spectrum_index":276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069363-01!NAFTOPIDIL DIHYDROCHLORIDE","exact_mass":392.21,"inchikey":"VQAAEWMEVIOHTJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.217621,"smiles":"COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2.Cl","spectrum_id":"CCMSLIB00000085024","spectrum_index":277},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000069363-01!NAFTOPIDIL DIHYDROCHLORIDE","exact_mass":392.21,"inchikey":"VQAAEWMEVIOHTJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":197.111038,"smiles":"COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2.Cl","spectrum_id":"CCMSLIB00000085025","spectrum_index":278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000859974-01!LY-165,163\"","exact_mass":349.177,"inchikey":"GAAKALASJNGQKD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.183411,"smiles":"Nc1ccc(CCN2CCN(CC2)c3cccc(c3)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00000085026","spectrum_index":279},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"\"MLS000859974-01!LY-165,163\"","exact_mass":349.177,"inchikey":"GAAKALASJNGQKD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":175.595093,"smiles":"Nc1ccc(CCN2CCN(CC2)c3cccc(c3)C(F)(F)F)cc1","spectrum_id":"CCMSLIB00000085027","spectrum_index":280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074953-01!1-Benzyl-2-methylimidazole","exact_mass":172.1,"inchikey":"FBHPRUXJQNWTEW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.106766,"smiles":"Cc1nccn1Cc2ccccc2","spectrum_id":"CCMSLIB00000085028","spectrum_index":281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146956-01!CIS-THIOTHIXENE","exact_mass":443.17,"inchikey":"GFBKORZTTCHDGY-UFWORHAWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.177246,"smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C\\CCN4CCN(C)CC4)/c2c1","spectrum_id":"CCMSLIB00000085029","spectrum_index":282},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001146956-01!CIS-THIOTHIXENE","exact_mass":443.17,"inchikey":"GFBKORZTTCHDGY-UFWORHAWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.591522,"smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C\\CCN4CCN(C)CC4)/c2c1","spectrum_id":"CCMSLIB00000085030","spectrum_index":283},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001332439-01!Chlorhexidine dihydrochloride3697-42-5","exact_mass":504.203,"inchikey":"AVRXPIQGQAHQTQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.109085,"smiles":"Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1.Cl","spectrum_id":"CCMSLIB00000085031","spectrum_index":284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332439-01!Chlorhexidine dihydrochloride3697-42-5","exact_mass":504.203,"inchikey":"AVRXPIQGQAHQTQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.208435,"smiles":"Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1.Cl","spectrum_id":"CCMSLIB00000085032","spectrum_index":285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153271-01!L-3,4-Dihydroxyphenylalanine methyl ester hydrochloride1421-65-4\"","exact_mass":211.084,"inchikey":"WFGNJLMSYIJWII-FJXQXJEOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.090088,"smiles":"COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl","spectrum_id":"CCMSLIB00000085033","spectrum_index":286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153524-01!Capsazepine138977-28-3","exact_mass":376.101,"inchikey":"DRCMAZOSEIMCHM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.107056,"smiles":"Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3","spectrum_id":"CCMSLIB00000085034","spectrum_index":287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153900-01!Scoulerine6451-73-6","exact_mass":327.147,"inchikey":"KNWVMRVOBAFFMH-HNNXBMFYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.154114,"smiles":"COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O","spectrum_id":"CCMSLIB00000085035","spectrum_index":288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207217-01!L-Histidine beta-naphthylamide7424-15-9","exact_mass":280.132,"inchikey":"DKDILZBBFKZMRO-HNNXBMFYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.139343,"smiles":"N[C@@H](Cc1c[nH]cn1)C(=O)Nc2ccc3ccccc3c2","spectrum_id":"CCMSLIB00000085036","spectrum_index":289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056523-01!Meclomen","exact_mass":295.016,"inchikey":"OGPIIGMUPMPMNT-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.022888,"smiles":"Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+]","spectrum_id":"CCMSLIB00000085037","spectrum_index":290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074065-01!DEOXYCORTICOSTERONE ACETATE","exact_mass":372.23,"inchikey":"VPGRYOFKCNULNK-ACXQXYJUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.236816,"smiles":"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000085038","spectrum_index":291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074199-01!4'-CHLORODIAZEPAM","exact_mass":318.033,"inchikey":"PUMYFTJOWAJIKF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.040588,"smiles":"CN1C(=O)CN=C(c2ccc(Cl)cc2)c3cc(Cl)ccc13","spectrum_id":"CCMSLIB00000085039","spectrum_index":292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001076086-01!11BETA,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE 17-BUTYRATE\"","exact_mass":432.251,"inchikey":"BMCQMVFGOVHVNG-TUFAYURCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.258179,"smiles":"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","spectrum_id":"CCMSLIB00000085040","spectrum_index":293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076126-01!","exact_mass":315.199,"inchikey":"NJXWZWXCHBNOOG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.206573,"smiles":"CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085041","spectrum_index":294},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146946-01!","exact_mass":288.047,"inchikey":"UVCOILFBWYKHHB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.053772,"smiles":"Fc1ccccc1C2=NCC(=O)Nc3ccc(Cl)cc23","spectrum_id":"CCMSLIB00000085042","spectrum_index":295},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148094-01!","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-SPUOUPEWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.175079,"smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3","spectrum_id":"CCMSLIB00000085043","spectrum_index":296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148168-01!BUTETHAMATE CITRATE","exact_mass":263.189,"inchikey":"VVNURWKSPYZZCI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.195984,"smiles":"CCC(C(=O)OCCN(CC)CC)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085044","spectrum_index":297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148629-01!","exact_mass":477.169,"inchikey":"JUQLTPCYUFPYKE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":478.176575,"smiles":"Cc1nc2sccn2c(=O)c1CCN3CCC(=C(c4ccc(F)cc4)c5ccc(F)cc5)CC3","spectrum_id":"CCMSLIB00000085045","spectrum_index":298},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001148629-01!","exact_mass":477.169,"inchikey":"JUQLTPCYUFPYKE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.589752,"smiles":"Cc1nc2sccn2c(=O)c1CCN3CCC(=C(c4ccc(F)cc4)c5ccc(F)cc5)CC3","spectrum_id":"CCMSLIB00000085046","spectrum_index":299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153891-01!","exact_mass":369.216,"inchikey":"RRGUKTPIGVIEKM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.222626,"smiles":"O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1","spectrum_id":"CCMSLIB00000085047","spectrum_index":300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859910-01!","exact_mass":353.235,"inchikey":"FHIKZROVIDCMJA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.243896,"smiles":"CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000085048","spectrum_index":301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076262-01!","exact_mass":332.235,"inchikey":"DUHUCHOQIDJXAT-OLVMNOGESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.24118,"smiles":"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","spectrum_id":"CCMSLIB00000085049","spectrum_index":302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195635-01!SAQUINAVIR MESYLATE","exact_mass":670.384,"inchikey":"QWAXKHKRTORLEM-UGJKXSETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":671.391357,"smiles":"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","spectrum_id":"CCMSLIB00000085050","spectrum_index":303},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001195635-01!SAQUINAVIR MESYLATE","exact_mass":670.384,"inchikey":"QWAXKHKRTORLEM-UGJKXSETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.199432,"smiles":"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","spectrum_id":"CCMSLIB00000085051","spectrum_index":304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153359-01!FORMESTANE566-48-3","exact_mass":302.188,"inchikey":"OSVMTWJCGUFAOD-KZQROQTASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.194153,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]34C)[C@@H]2CCC1=O","spectrum_id":"CCMSLIB00000085052","spectrum_index":305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154145-01!Methiazole108579-67-5","exact_mass":265.089,"inchikey":"SXJIZQPZESTWLD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.095795,"smiles":"COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1","spectrum_id":"CCMSLIB00000085053","spectrum_index":306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222189-01!HYDROCORTISONE","exact_mass":362.209,"inchikey":"JYGXADMDTFJGBT-VWUMJDOOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.215302,"smiles":"C[C@@]12C[C@H](O)[C@H]3[C@@H](CC/C/4=C/C(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO","spectrum_id":"CCMSLIB00000085054","spectrum_index":307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028736-01!(+)-ISOPROTERENOL (+)-BITARTRATE SALT","exact_mass":211.121,"inchikey":"LBOPECYONBDFEM-RFVHGSKJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.126694,"smiles":"CC(C)NC[C@@H](O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085055","spectrum_index":308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859918-01!Methiothepin mesylate salt","exact_mass":356.138,"inchikey":"CZMDZGZYKOGLJY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.145538,"smiles":"CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085056","spectrum_index":309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076472-01!57-66-9","exact_mass":285.103,"inchikey":"DBABZHXKTCFAPX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.109924,"smiles":"CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O","spectrum_id":"CCMSLIB00000085057","spectrum_index":310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077309-01!","exact_mass":286.132,"inchikey":"TVZCRIROJQEVOT-CABCVRRESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.138336,"smiles":"CC1(C)Oc2ccc(C#N)cc2[C@H]([C@@H]1O)N3CCCC3=O","spectrum_id":"CCMSLIB00000085058","spectrum_index":311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001148197-01!N6,2'-O-DIBUTYRYLADENOSINE-3',5'-CYCLIC MONOPHOSPHATE SODIUM SALT\"","exact_mass":469.136,"inchikey":"KRBZRVBLIUDQNG-JBVYASIDSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.142242,"smiles":"CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3OC(=O)CCC.[Na+]","spectrum_id":"CCMSLIB00000085059","spectrum_index":312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333071-01!CORTEXOLONE","exact_mass":346.214,"inchikey":"WHBHBVVOGNECLV-OBQKJFGGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.220489,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO","spectrum_id":"CCMSLIB00000085060","spectrum_index":313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401400-01!","exact_mass":321.169,"inchikey":"DNTNDFLIKUKKOC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.175903,"smiles":"CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085061","spectrum_index":314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153281-01!","exact_mass":187.136,"inchikey":"IYETZZCWLLUHIJ-UTONKHPSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.142639,"smiles":"C[C@H](Cc1ccccc1)N(C)CC#C.Cl","spectrum_id":"CCMSLIB00000085062","spectrum_index":315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859908-01!Cyproterone acetate","exact_mass":416.175,"inchikey":"UWFYSQMTEOIJJG-FDTZYFLXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.182556,"smiles":"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","spectrum_id":"CCMSLIB00000085063","spectrum_index":316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076132-01!","exact_mass":298.143,"inchikey":"NOIIUHRQUVNIDD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.149292,"smiles":"O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2","spectrum_id":"CCMSLIB00000085064","spectrum_index":317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201836-01!Terazosin","exact_mass":387.191,"inchikey":"VCKUSRYTPJJLNI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.198212,"smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4","spectrum_id":"CCMSLIB00000085065","spectrum_index":318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332559-01!Mefloquine hydrochloride51773-92-3","exact_mass":378.117,"inchikey":"WESWYMRNZNDGBX-YLCXCWDSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.125671,"smiles":"O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F.Cl","spectrum_id":"CCMSLIB00000085066","spectrum_index":319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401395-01!SAQUINAVIR MESYLATE","exact_mass":670.384,"inchikey":"IRHXGOXEBNJUSN-YOXDLBRISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":671.391357,"smiles":"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.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085067","spectrum_index":320},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001401395-01!SAQUINAVIR MESYLATE","exact_mass":670.384,"inchikey":"IRHXGOXEBNJUSN-YOXDLBRISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.199615,"smiles":"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.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085068","spectrum_index":321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028844-01!","exact_mass":234.112,"inchikey":"RHAXSHUQNIEUEY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.119125,"smiles":"COc1cc(C)nn1c2nc(C)cc(OC)n2","spectrum_id":"CCMSLIB00000085069","spectrum_index":322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069438-01!3-(2-DIMETHYLAMINOETHYL)-5-METHOXYINDOLE","exact_mass":218.142,"inchikey":"ZSTKHSQDNIGFLM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.148651,"smiles":"COc1ccc2[nH]cc(CCN(C)C)c2c1","spectrum_id":"CCMSLIB00000085070","spectrum_index":323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860072-01!Naloxone benzoylhydrazone","exact_mass":445.2,"inchikey":"AKXCFAYOTIEFOH-RTOPKKFASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.206635,"smiles":"Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=NNC(=O)c6ccccc6","spectrum_id":"CCMSLIB00000085071","spectrum_index":324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148415-01!","exact_mass":471.314,"inchikey":"GUGOEEXESWIERI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":472.322388,"smiles":"CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4","spectrum_id":"CCMSLIB00000085072","spectrum_index":325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148627-01!","exact_mass":476.223,"inchikey":"PGYPOBZJRVSMDS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":477.231262,"smiles":"CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000085073","spectrum_index":326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201740-01!","exact_mass":290.138,"inchikey":"IEDVJHCEMCRBQM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.145447,"smiles":"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC","spectrum_id":"CCMSLIB00000085074","spectrum_index":327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306442-01!","exact_mass":284.152,"inchikey":"BGDKAVGWHJFAGW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.158966,"smiles":"CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2","spectrum_id":"CCMSLIB00000085075","spectrum_index":328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401374-01!DEXBROMPHENIRAMINE MALEATE","exact_mass":318.073,"inchikey":"SRGKFVAASLQVBO-DASCVMRKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.0802,"smiles":"CN(C)CC[C@@H](c1ccc(Br)cc1)c2ccccn2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085076","spectrum_index":329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860039-01!8-(3-Chlorostyryl)caffeine","exact_mass":330.088,"inchikey":"WBWFIUAVMCNYPG-BQYQJAHWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.096497,"smiles":"Cn1c(/C=C/c2cccc(Cl)c2)nc3n(C)c(=O)n(C)c(=O)c13","spectrum_id":"CCMSLIB00000085077","spectrum_index":330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148230-01!(+/-)-Chlorpheniramine maleate salt","exact_mass":274.124,"inchikey":"DBAKFASWICGISY-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.131256,"smiles":"CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085079","spectrum_index":331},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001148230-01!(+/-)-Chlorpheniramine maleate salt","exact_mass":274.124,"inchikey":"DBAKFASWICGISY-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":138.068649,"smiles":"CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085080","spectrum_index":332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401385-01!tropisetron??hydrochloride","exact_mass":284.152,"inchikey":"XIEGSJAEZIGKSA-LUNMCBQDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.161041,"smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c3c[nH]c4ccccc34.Cl","spectrum_id":"CCMSLIB00000085081","spectrum_index":333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153167-01!SQ 22,53617318-31-9\"","exact_mass":205.096,"inchikey":"UKHMZCMKHPHFOT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":206.102783,"smiles":"Nc1ncnc2n(cnc12)C3CCCO3","spectrum_id":"CCMSLIB00000085082","spectrum_index":334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153222-01!N-(3,3-Diphenylpropyl)glycinamide\"","exact_mass":268.158,"inchikey":"BYGXICRJQZKUPA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.165405,"smiles":"NC(=O)CNCCC(c1ccccc1)c2ccccc2","spectrum_id":"CCMSLIB00000085083","spectrum_index":335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153472-01!N-Phenylanthranilic acid91-40-7","exact_mass":213.079,"inchikey":"ZWJINEZUASEZBH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.086182,"smiles":"OC(=O)c1ccccc1Nc2ccccc2","spectrum_id":"CCMSLIB00000085084","spectrum_index":336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154004-01!Cloperastine hydrochloride14984-68-0","exact_mass":329.155,"inchikey":"UNPLRYRWJLTVAE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.163574,"smiles":"Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085085","spectrum_index":337},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154126-01!Quinethazone73-49-4","exact_mass":289.029,"inchikey":"AGMMTXLNIQSRCG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.035461,"smiles":"CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N","spectrum_id":"CCMSLIB00000085086","spectrum_index":338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076141-01!562-10-7","exact_mass":270.173,"inchikey":"KBAUFVUYFNWQFM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.180908,"smiles":"CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00000085087","spectrum_index":339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076282-01!434-03-7","exact_mass":312.209,"inchikey":"CHNXZKVNWQUJIB-CEGNMAFCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.217407,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000085088","spectrum_index":340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076321-01!","exact_mass":395.201,"inchikey":"DKGZKTPJOSAWFA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.210724,"smiles":"Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4","spectrum_id":"CCMSLIB00000085089","spectrum_index":341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148124-01!","exact_mass":337.244,"inchikey":"BFCDFTHTSVTWOG-YLJYHZDGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.25415,"smiles":"CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1","spectrum_id":"CCMSLIB00000085090","spectrum_index":342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401364-01!Cilastatin sodium","exact_mass":358.156,"inchikey":"QXPBTTUOVWMPJN-QBNHLFMHSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.163818,"smiles":"CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H](N)C(=O)O)/C(=O)[O-].[Na+]","spectrum_id":"CCMSLIB00000085091","spectrum_index":343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401443-01!roxatidine acetate??hydrochloride","exact_mass":348.205,"inchikey":"FEWCTJHCXOHWNL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.214691,"smiles":"CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl","spectrum_id":"CCMSLIB00000085092","spectrum_index":344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153279-01!","exact_mass":479.206,"inchikey":"XLONMAHQABGMDT-OSMRDGEFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.216278,"smiles":"CO/C(=C\\1/C(C(=C(C)N=C1C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])/O.Cl","spectrum_id":"CCMSLIB00000085093","spectrum_index":345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154213-01!Thioproperazine dimesylate2347-80-0","exact_mass":446.181,"inchikey":"KKBJVNCSGLJPDR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.190979,"smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085094","spectrum_index":346},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002154213-01!Thioproperazine dimesylate2347-80-0","exact_mass":446.181,"inchikey":"KKBJVNCSGLJPDR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.097504,"smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085095","spectrum_index":347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860026-01!R()-Propylnorapomorphine hydrochloride","exact_mass":295.157,"inchikey":"PCOQOGIDTIFQAM-XFULWGLBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.166687,"smiles":"CCCN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43.Cl","spectrum_id":"CCMSLIB00000085096","spectrum_index":348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074069-01!D(-)-Norgestrel","exact_mass":312.209,"inchikey":"WWYNJERNGUHSAO-XUDSTZEESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.218414,"smiles":"CC[C@@]12CC[C@H]3[C@@H](CC/C/4=C/C(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000085097","spectrum_index":349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074862-01!1-Benzyl-2-pyrrolidinone","exact_mass":175.1,"inchikey":"LVUQCTGSDJLWCE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":176.107925,"smiles":"O=C1CCCN1Cc2ccccc2","spectrum_id":"CCMSLIB00000085098","spectrum_index":350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001331725-01!(9-oxo-10(9H)-acridinyl)acetic acid","exact_mass":253.074,"inchikey":"UOMKBIIXHQIERR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.082535,"smiles":"OC(=O)Cn1c2ccccc2c(=O)c3ccccc13","spectrum_id":"CCMSLIB00000085099","spectrum_index":351},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001333711-01!","exact_mass":444.201,"inchikey":"MKCBCZDNNZPMCG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.109207,"smiles":"OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12.Cl","spectrum_id":"CCMSLIB00000085100","spectrum_index":352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333711-01!","exact_mass":444.201,"inchikey":"MKCBCZDNNZPMCG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.2117,"smiles":"OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12.Cl","spectrum_id":"CCMSLIB00000085101","spectrum_index":353},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401365-01!VARDENAFIL CITRATE","exact_mass":488.221,"inchikey":"KRRAUGJKMHOFMD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.233246,"smiles":"CCCc1nc(C)c2c(O)nc(nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085102","spectrum_index":354},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001401365-01!VARDENAFIL CITRATE","exact_mass":488.221,"inchikey":"KRRAUGJKMHOFMD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.119431,"smiles":"CCCc1nc(C)c2c(O)nc(nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085103","spectrum_index":355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401414-01!366-70-1","exact_mass":221.153,"inchikey":"DERJYEZSLHIUKF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.160828,"smiles":"CNNCc1ccc(cc1)C(=O)NC(C)C.Cl","spectrum_id":"CCMSLIB00000085104","spectrum_index":356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153199-01!Actinonin13434-13-4","exact_mass":385.258,"inchikey":"XJLATMLVMSFZBN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.266449,"smiles":"CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO","spectrum_id":"CCMSLIB00000085105","spectrum_index":357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028622-01!Cromolyn Sodium15826-37-6","exact_mass":468.068,"inchikey":"FOXZSJZEADRHAD-UHFFFAOYSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.079926,"smiles":"OC(COc1cccc2oc(cc(=O)c12)C(=O)[O-])COc3cccc4oc(cc(=O)c34)C(=O)[O-].[Na+]","spectrum_id":"CCMSLIB00000085106","spectrum_index":358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304057-01!Silymarin22888-70-6","exact_mass":482.121,"inchikey":"SEBFKMXJBCUCAI-HKTJVKLFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":483.131409,"smiles":"COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O","spectrum_id":"CCMSLIB00000085107","spectrum_index":359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332605-01!Memantine hydrochloride41100-52-1","exact_mass":179.167,"inchikey":"LDDHMLJTFXJGPI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.176086,"smiles":"CC1(CC2CC3(C)C1)CC(N)(C2)C3.Cl","spectrum_id":"CCMSLIB00000085108","spectrum_index":360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153291-01!R(+)-3-(3-Hydroxyphenyl)-N-propylpiperidine hydrochloride","exact_mass":219.162,"inchikey":"NRHUDETYKUBQJT-ZOWNYOTGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.171112,"smiles":"CCCN1CCC[C@@H](C1)c2cccc(O)c2.Cl","spectrum_id":"CCMSLIB00000085109","spectrum_index":361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154034-01!Beclomethasone dipropionate5534-09-8","exact_mass":520.223,"inchikey":"KUVIULQEHSCUHY-XYWKZLDCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.235291,"smiles":"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","spectrum_id":"CCMSLIB00000085110","spectrum_index":362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695977-01!16980-89-5","exact_mass":469.136,"inchikey":"MBIUSAASWSOYGU-VMZSDVDQSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.146973,"smiles":"CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3OC(=O)CCC.O.[Na+]","spectrum_id":"CCMSLIB00000085111","spectrum_index":363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860018-01!(+/-)-6-Chloro-PB hydrobromide","exact_mass":289.087,"inchikey":"RMIJGBMRNYUZRG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.095642,"smiles":"Oc1cc2C(CNCCc2c(Cl)c1O)c3ccccc3.Br","spectrum_id":"CCMSLIB00000085112","spectrum_index":364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066370-01!518-82-1","exact_mass":270.053,"inchikey":"RHMXXJGYXNZAPX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.060852,"smiles":"Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1","spectrum_id":"CCMSLIB00000085113","spectrum_index":365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076270-01!21-HYDROXYPROGESTERONE64-85-7","exact_mass":330.219,"inchikey":"ZESRJSPZRDMNHY-YFWFAHHUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.228973,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO","spectrum_id":"CCMSLIB00000085114","spectrum_index":366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076340-01!","exact_mass":368.142,"inchikey":"OJPHNZCUXUUVKU-JAXOOIEVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.152557,"smiles":"CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085115","spectrum_index":367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077306-01!","exact_mass":410.19,"inchikey":"WXURHACBFYSXBI-GQKYHHCASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.200409,"smiles":"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","spectrum_id":"CCMSLIB00000085116","spectrum_index":368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146891-01!113-52-0","exact_mass":280.194,"inchikey":"XZZXIYZZBJDEEP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.203644,"smiles":"CN(C)CCCN1c2ccccc2CCc3ccccc13.Cl","spectrum_id":"CCMSLIB00000085117","spectrum_index":369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148180-01!ANTAZOLINE PHOSPHATE","exact_mass":265.158,"inchikey":"DUIGUKRYYAGJAF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.166992,"smiles":"C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3.OP(=O)(O)O","spectrum_id":"CCMSLIB00000085118","spectrum_index":370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148397-01!PHENOLPHTHALEIN77-09-8","exact_mass":318.089,"inchikey":"KJFMBFZCATUALV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.097687,"smiles":"Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4","spectrum_id":"CCMSLIB00000085119","spectrum_index":371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148643-01!17ALPHA-HYDROXYPROGESTERONE CAPROATE630-56-8","exact_mass":428.293,"inchikey":"DOMWKUIIPQCAJU-LJHIYBGHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":429.303619,"smiles":"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","spectrum_id":"CCMSLIB00000085120","spectrum_index":372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148653-01!","exact_mass":404.175,"inchikey":"QMBJSIBWORFWQT-DFXBJWIESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.185394,"smiles":"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","spectrum_id":"CCMSLIB00000085121","spectrum_index":373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332578-01!Salmeterol xinafoate94749-08-3","exact_mass":415.272,"inchikey":"XTZNCVSCVHTPAI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.283752,"smiles":"OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2.Oc1c(C(O)=O)ccc2ccccc12","spectrum_id":"CCMSLIB00000085122","spectrum_index":374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069633-01!Acyclovir59277-89-3","exact_mass":225.086,"inchikey":"MKUXAQIIEYXACX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.093918,"smiles":"Nc1nc(O)c2ncn(COCCO)c2n1","spectrum_id":"CCMSLIB00000085123","spectrum_index":375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069748-01!5ALPHA-ANDROST-16-EN-3-ONE","exact_mass":272.214,"inchikey":"HFVMLYAGWXSTQI-QYXZOKGRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.222809,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]2CC=C1","spectrum_id":"CCMSLIB00000085124","spectrum_index":376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859933-01!Meloxicam sodium salt hydrate","exact_mass":351.034,"inchikey":"IZBZAOZGNNQKPJ-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.045563,"smiles":"CN1C(=C([O-])c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3.O.[Na+]","spectrum_id":"CCMSLIB00000085125","spectrum_index":377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148254-01!","exact_mass":278.178,"inchikey":"WYUYEJNGHIOFOC-NWBUNABESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.187134,"smiles":"Cc1ccc(cc1)/C(=C\\CN2CCCC2)/c3ccccn3.Cl","spectrum_id":"CCMSLIB00000085126","spectrum_index":378},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001148254-01!","exact_mass":278.178,"inchikey":"WYUYEJNGHIOFOC-NWBUNABESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.096497,"smiles":"Cc1ccc(cc1)/C(=C\\CN2CCCC2)/c3ccccn3.Cl","spectrum_id":"CCMSLIB00000085127","spectrum_index":379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148453-01!","exact_mass":261.13,"inchikey":"BONORRGKLJBGRV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.138672,"smiles":"CN(C)CCN(Cc1cccs1)c2ccccn2.Cl","spectrum_id":"CCMSLIB00000085128","spectrum_index":380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304087-01!Imidacloprid138261-41-3","exact_mass":255.052,"inchikey":"YWTYJOPNNQFBPC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.060303,"smiles":"[O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2","spectrum_id":"CCMSLIB00000085129","spectrum_index":381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401368-01!Moxifloxacin hydrochloride","exact_mass":401.175,"inchikey":"IDIIJJHBXUESQI-DFIJPDEKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.185455,"smiles":"COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4c(=O)c(cn(C5CC5)c14)C(=O)O.Cl","spectrum_id":"CCMSLIB00000085130","spectrum_index":382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153269-01!N6-PHENYLADENOSINE","exact_mass":343.128,"inchikey":"QVUUUSJUORLECR-XNIJJKJLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.137634,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4ccccc4)ncnc23","spectrum_id":"CCMSLIB00000085131","spectrum_index":383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154218-01!16837-52-8","exact_mass":853.331,"inchikey":"RCINICONZNJXQF-MZXODVADSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":854.346436,"smiles":"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","spectrum_id":"CCMSLIB00000085132","spectrum_index":384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859925-01!Dihydroergotamine methanesulfonate salt","exact_mass":583.279,"inchikey":"ADYPXRFPBQGGAH-PCAWATMZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.293884,"smiles":"CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)NC5(C)OC6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085133","spectrum_index":385},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000859925-01!Dihydroergotamine methanesulfonate salt","exact_mass":583.279,"inchikey":"ADYPXRFPBQGGAH-PCAWATMZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.648621,"smiles":"CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)NC5(C)OC6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085134","spectrum_index":386},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001056797-01!CGP-20712A methanesulfonate salt","exact_mass":494.178,"inchikey":"VFPOVCXWKBYDNF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.098251,"smiles":"Cn1cc(nc1c2ccc(OCC(O)CNCCOc3ccc(O)c(c3)C(=O)N)cc2)C(F)(F)F.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085135","spectrum_index":387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056797-01!CGP-20712A methanesulfonate salt","exact_mass":494.178,"inchikey":"VFPOVCXWKBYDNF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.188171,"smiles":"Cn1cc(nc1c2ccc(OCC(O)CNCCOc3ccc(O)c(c3)C(=O)N)cc2)C(F)(F)F.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085136","spectrum_index":388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066367-01!2-Fluoroadenosine","exact_mass":285.087,"inchikey":"HBUBKKRHXORPQB-UUOKFMHZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.095795,"smiles":"Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O","spectrum_id":"CCMSLIB00000085137","spectrum_index":389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076161-01!1156-19-0","exact_mass":311.13,"inchikey":"OUDSBRTVNLOZBN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.140411,"smiles":"Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2","spectrum_id":"CCMSLIB00000085138","spectrum_index":390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146905-01!","exact_mass":236.004,"inchikey":"FLOSMHQXBMRNHR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":237.011826,"smiles":"CC(=O)N=c1sc(nn1C)S(=O)(=O)N","spectrum_id":"CCMSLIB00000085139","spectrum_index":391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148448-01!","exact_mass":210.116,"inchikey":"DJDFFEBSKJCGHC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":211.124603,"smiles":"C(C1=NCCN1)c2cccc3ccccc23.Cl","spectrum_id":"CCMSLIB00000085140","spectrum_index":392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201824-01!1-(6-Methoxy-benzothiazol-2-yl)-3-phenyl-urea","exact_mass":299.073,"inchikey":"JHBWYQRKOUBPCA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.08371,"smiles":"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1","spectrum_id":"CCMSLIB00000085142","spectrum_index":393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401421-01!KETOTIFEN FUMARATE","exact_mass":309.119,"inchikey":"YNQQEYBLVYAWNX-WLHGVMLRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.129425,"smiles":"CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000085143","spectrum_index":394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153399-01!L-733,060 hydrochloride\"","exact_mass":403.137,"inchikey":"DYEUTIUITGHIEO-JAXOOIEVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.150208,"smiles":"FC(F)(F)c1cc(CO[C@@H]2CCCN[C@@H]2c3ccccc3)cc(c1)C(F)(F)F.Cl","spectrum_id":"CCMSLIB00000085144","spectrum_index":395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077311-01!2062-78-4","exact_mass":461.228,"inchikey":"YVUQSNJEYSNKRX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":462.241669,"smiles":"Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3","spectrum_id":"CCMSLIB00000085145","spectrum_index":396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148621-01!58-14-0","exact_mass":248.083,"inchikey":"WKSAUQYGYAYLPV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.092667,"smiles":"CCc1nc(N)nc(N)c1c2ccc(Cl)cc2","spectrum_id":"CCMSLIB00000085146","spectrum_index":397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332535-01!TAMOXIFEN10540-29-1","exact_mass":371.225,"inchikey":"NKANXQFJJICGDU-QPLCGJKRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.237366,"smiles":"CC/C(=C(\\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3","spectrum_id":"CCMSLIB00000085147","spectrum_index":398},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001333607-01!Quinidine hydrochloride monohydrate6151-40-2","exact_mass":324.184,"inchikey":"SGVZDMWHXVXUBY-KAIFKDDSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.100693,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.O.Cl","spectrum_id":"CCMSLIB00000085148","spectrum_index":399},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333607-01!Quinidine hydrochloride monohydrate6151-40-2","exact_mass":324.184,"inchikey":"SGVZDMWHXVXUBY-KAIFKDDSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.193756,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.O.Cl","spectrum_id":"CCMSLIB00000085149","spectrum_index":400},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153925-01!Epivincamine6835-99-0","exact_mass":354.194,"inchikey":"RXPRRQLKFXBCSJ-HLAWJBBLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.206085,"smiles":"CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35","spectrum_id":"CCMSLIB00000085150","spectrum_index":401},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154079-01!Remoxipride Hydrochloride73220-03-8","exact_mass":370.089,"inchikey":"WCPXLMIPGMFZMY-MERQFXBCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.100067,"smiles":"CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC.Cl","spectrum_id":"CCMSLIB00000085151","spectrum_index":402},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154205-01!Hesperetin520-33-2","exact_mass":302.079,"inchikey":"AIONOLUJZLIMTK-AWEZNQCLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.08786,"smiles":"COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2","spectrum_id":"CCMSLIB00000085152","spectrum_index":403},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207166-01!Rutin hydrate153-18-4","exact_mass":610.153,"inchikey":"PGHSKTKIQIBATG-ZAAWVBGYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.165161,"smiles":"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.O","spectrum_id":"CCMSLIB00000085153","spectrum_index":404},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860042-01!Pirfenidone","exact_mass":185.084,"inchikey":"ISWRGOKTTBVCFA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.092224,"smiles":"Cc1ccc(=O)n(c1)c2ccccc2","spectrum_id":"CCMSLIB00000085154","spectrum_index":405},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860050-01!","exact_mass":271.157,"inchikey":"LCEURBZEQJZUPV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.167358,"smiles":"CNCCC(Oc1ccccc1OC)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000085155","spectrum_index":406},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076298-01!","exact_mass":611.311,"inchikey":"SPXACGZWWVIDGR-SPZWACKZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":612.323486,"smiles":"CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085156","spectrum_index":407},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001076298-01!","exact_mass":611.311,"inchikey":"SPXACGZWWVIDGR-SPZWACKZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.663239,"smiles":"CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085157","spectrum_index":408},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148076-01!","exact_mass":262.059,"inchikey":"VDUWPHTZYNWKRN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.067352,"smiles":"CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12","spectrum_id":"CCMSLIB00000085158","spectrum_index":409},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148608-01!XANTHINOL NICOTINATE437-74-1","exact_mass":311.159,"inchikey":"GEPMAHVDJHFBJI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.16803,"smiles":"CN(CCO)CC(O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12.OC(=O)c1cccnc1","spectrum_id":"CCMSLIB00000085159","spectrum_index":410},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153338-01!TTNPB71441-28-6","exact_mass":348.209,"inchikey":"FOIVPCKZDPCJJY-JQIJEIRASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.217438,"smiles":"C/C(=C\\c1ccc(cc1)C(=O)O)/c2ccc3c(c2)C(C)(C)CCC3(C)C","spectrum_id":"CCMSLIB00000085160","spectrum_index":411},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153492-01!","exact_mass":457.185,"inchikey":"WTJXVDPDEQKTCV-GBTZMIKPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.194611,"smiles":"CN(C)C1C2CC3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O)N(C)C.Cl","spectrum_id":"CCMSLIB00000085161","spectrum_index":412},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002153492-01!","exact_mass":457.185,"inchikey":"WTJXVDPDEQKTCV-GBTZMIKPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.600769,"smiles":"CN(C)C1C2CC3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O)N(C)C.Cl","spectrum_id":"CCMSLIB00000085162","spectrum_index":413},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154084-01!Proscillaridin A466-06-8","exact_mass":530.288,"inchikey":"MYEJFUXQJGHEQK-BVLCKXLMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.298645,"smiles":"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","spectrum_id":"CCMSLIB00000085163","spectrum_index":414},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153514-01!MRS 1523","exact_mass":399.187,"inchikey":"UUSHFEVEROROSP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.19928,"smiles":"CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CC)nc1c2ccccc2","spectrum_id":"CCMSLIB00000085165","spectrum_index":415},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153914-01!Methoxy-6-harmalan3589-73-9","exact_mass":214.111,"inchikey":"HMBHRMFLDKKSCT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.119247,"smiles":"COc1ccc2[nH]c3C(=NCCc3c2c1)C","spectrum_id":"CCMSLIB00000085166","spectrum_index":416},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154162-01!Dorzolamide hydrochloride130693-82-2","exact_mass":324.027,"inchikey":"OSRUSFPMRGDLAG-QMGYSKNISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.035492,"smiles":"CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N.Cl","spectrum_id":"CCMSLIB00000085167","spectrum_index":417},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222270-01!","exact_mass":386.149,"inchikey":"CRJHBCPQHRVYBS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.159973,"smiles":"CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C.OS(=O)(=O)c1ccccc1","spectrum_id":"CCMSLIB00000085168","spectrum_index":418},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222336-01!71125-38-7","exact_mass":351.035,"inchikey":"ZAHQBPYQBHTECE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.043976,"smiles":"CN1C(C(=O)Nc2ncc(C)s2)C(=O)c3ccccc3S1(=O)=O","spectrum_id":"CCMSLIB00000085169","spectrum_index":419},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028431-01!","exact_mass":339.231,"inchikey":"CGDDQFMPGMYYQP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.241211,"smiles":"CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C.OP(=O)(O)O","spectrum_id":"CCMSLIB00000085170","spectrum_index":420},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000028431-01!","exact_mass":339.231,"inchikey":"CGDDQFMPGMYYQP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":170.622131,"smiles":"CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C.OP(=O)(O)O","spectrum_id":"CCMSLIB00000085171","spectrum_index":421},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000543058-01!N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-3-amine\"","exact_mass":165.127,"inchikey":"NKDJNEGDJVXHKM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.134232,"smiles":"CNc1c2CCCCc2nn1C","spectrum_id":"CCMSLIB00000085172","spectrum_index":422},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074296-01!2-Phenyl-4-quinolinecarboxylic acid132-60-5","exact_mass":249.079,"inchikey":"YTRMTPPVNRALON-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.088455,"smiles":"OC(=O)c1cc(nc2ccccc12)c3ccccc3","spectrum_id":"CCMSLIB00000085173","spectrum_index":423},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148097-01!PREDNISOLONE ACETATE","exact_mass":402.204,"inchikey":"LRJOMUJRLNCICJ-JZYPGELDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.213257,"smiles":"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","spectrum_id":"CCMSLIB00000085174","spectrum_index":424},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148114-01!147-24-0","exact_mass":255.162,"inchikey":"PCHPORCSPXIHLZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.170654,"smiles":"CN(C)CCOC(c1ccccc1)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000085175","spectrum_index":425},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001174881-01!","exact_mass":318.147,"inchikey":"MBMQEIFVQACCCH-LBPRGKRZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.155365,"smiles":"C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1","spectrum_id":"CCMSLIB00000085176","spectrum_index":426},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333083-01!THIO-TEPA52-24-4","exact_mass":189.049,"inchikey":"FOCVUCIESVLUNU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.056702,"smiles":"S=P(N1CC1)(N2CC2)N3CC3","spectrum_id":"CCMSLIB00000085177","spectrum_index":427},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153162-01!(-)-N6-(2-Phenylisopropyl)adenosine38594-96-6","exact_mass":385.175,"inchikey":"RIRGCFBBHQEQQH-SSFGXONLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.184937,"smiles":"C[C@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O","spectrum_id":"CCMSLIB00000085178","spectrum_index":428},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153848-01!Biperiden hydrochloride1235-82-1","exact_mass":311.225,"inchikey":"RDNLAULGBSQZMP-XYEFSAFDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.235809,"smiles":"OC(CCN1CCCCC1)(C2C[C@H]3C[C@@H]2C=C3)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000085179","spectrum_index":429},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154238-01!Mefexamide hydrochloride3413-64-7","exact_mass":280.179,"inchikey":"AXBHPHPHZHAOAK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.187836,"smiles":"CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl","spectrum_id":"CCMSLIB00000085180","spectrum_index":430},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000728591-01!Yohimbine","exact_mass":354.194,"inchikey":"BLGXFZZNTVWLAY-SCYLSFHTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.202728,"smiles":"COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","spectrum_id":"CCMSLIB00000085181","spectrum_index":431},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056757-01!","exact_mass":266.178,"inchikey":"XAEWZDYWZHIUCT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.187866,"smiles":"CNCCCN1c2ccccc2CCc3ccccc13.Cl","spectrum_id":"CCMSLIB00000085184","spectrum_index":432},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076674-01!GLIMEPIRIDE","exact_mass":490.225,"inchikey":"WIGIZIANZCJQQY-RUCARUNLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":491.235535,"smiles":"CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O","spectrum_id":"CCMSLIB00000085185","spectrum_index":433},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001210851-01!","exact_mass":253.147,"inchikey":"CNNVSINJDJNHQK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.155869,"smiles":"CN1CCOC(c2ccccc2)c3ccccc3C1.Cl","spectrum_id":"CCMSLIB00000085186","spectrum_index":434},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240224-01!sildenafil","exact_mass":474.205,"inchikey":"BNRNXUUZRGQAQC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":475.214569,"smiles":"CCCc1nn(C)c2c(O)nc(nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4","spectrum_id":"CCMSLIB00000085187","spectrum_index":435},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001240224-01!sildenafil","exact_mass":474.205,"inchikey":"BNRNXUUZRGQAQC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":238.11055,"smiles":"CCCc1nn(C)c2c(O)nc(nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4","spectrum_id":"CCMSLIB00000085188","spectrum_index":436},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154082-01!Nitrocaramiphen hydrochloride","exact_mass":334.189,"inchikey":"XWQWACGTGFICFO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.199158,"smiles":"CCN(CC)CCOC(=O)C1(CCCC1)c2ccc(cc2)[N+](=O)[O-].Cl","spectrum_id":"CCMSLIB00000085189","spectrum_index":437},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028687-01!FLUDARABINE","exact_mass":285.087,"inchikey":"HBUBKKRHXORPQB-FJFJXFQQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.094086,"smiles":"Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O","spectrum_id":"CCMSLIB00000085190","spectrum_index":438},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028822-01!LONIDAMINE","exact_mass":320.012,"inchikey":"WDRYRZXSPDWGEB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.019135,"smiles":"OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13","spectrum_id":"CCMSLIB00000085191","spectrum_index":439},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165675-01!terazosin","exact_mass":387.191,"inchikey":"VCKUSRYTPJJLNI-AWEZNQCLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.199219,"smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4CCCO4","spectrum_id":"CCMSLIB00000085192","spectrum_index":440},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001304065-01!","exact_mass":355.145,"inchikey":"OVCDSSHSILBFBN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":178.579742,"smiles":"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O","spectrum_id":"CCMSLIB00000085193","spectrum_index":441},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304065-01!","exact_mass":355.145,"inchikey":"OVCDSSHSILBFBN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.152191,"smiles":"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O","spectrum_id":"CCMSLIB00000085194","spectrum_index":442},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306413-01!Meloxicam71125-38-7","exact_mass":351.035,"inchikey":"ZRVUJXDFFKFLMG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.043579,"smiles":"CN1/C(=C(/O)\\c2ccccc2S1(=O)=O)/C(=O)Nc3ncc(C)s3","spectrum_id":"CCMSLIB00000085195","spectrum_index":443},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001335914-01!Quinidine hydrochloride monohydrate6151-40-2","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-LHHVKLHASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.099045,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1","spectrum_id":"CCMSLIB00000085196","spectrum_index":444},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335914-01!Quinidine hydrochloride monohydrate6151-40-2","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-LHHVKLHASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.191315,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1","spectrum_id":"CCMSLIB00000085197","spectrum_index":445},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153146-01!MK-912 hydrate","exact_mass":339.195,"inchikey":"ALYCEQJIRFYVGE-VASSOYJASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.202911,"smiles":"CN1CC[C@]2(CCN3CCc4c(oc5ccccc45)[C@@H]3C2)N(C)C1=O.Cl","spectrum_id":"CCMSLIB00000085198","spectrum_index":446},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069600-01!CHALCONE614-47-1","exact_mass":208.089,"inchikey":"DQFBYFPFKXHELB-VAWYXSNFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.095932,"smiles":"O=C(/C=C/c1ccccc1)c2ccccc2","spectrum_id":"CCMSLIB00000085199","spectrum_index":447},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332409-01!N-Benzyl-2-nitro-1H-imidazole-1-acetamide22994-85-0","exact_mass":260.091,"inchikey":"CULUWZNBISUWAS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.097992,"smiles":"[O-][N+](=O)c1nccn1CC(=O)NCc2ccccc2","spectrum_id":"CCMSLIB00000085200","spectrum_index":448},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153961-01!Ethotoin86-35-1","exact_mass":204.09,"inchikey":"SZQIFWWUIBRPBZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.096359,"smiles":"CCN1C(=O)NC(C1=O)c2ccccc2","spectrum_id":"CCMSLIB00000085202","spectrum_index":449},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154214-01!Dihydroergotamine tartrate5989-77-5","exact_mass":583.279,"inchikey":"QCBGTQHGJQLHSY-WVVAGBSPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.289734,"smiles":"CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085203","spectrum_index":450},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002154214-01!Dihydroergotamine tartrate5989-77-5","exact_mass":583.279,"inchikey":"QCBGTQHGJQLHSY-WVVAGBSPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.646637,"smiles":"CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085204","spectrum_index":451},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172487-01!Tyrphostin AG 698","exact_mass":308.116,"inchikey":"ZZQHNBGRWRQWFI-XNTDXEJSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.123108,"smiles":"Oc1ccc(/C=C(\\C#N)/C(=O)NCCc2ccccc2)cc1O","spectrum_id":"CCMSLIB00000085205","spectrum_index":452},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000738094-01!NARINGENIN480-41-1","exact_mass":272.068,"inchikey":"FTVWIRXFELQLPI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.074615,"smiles":"Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2","spectrum_id":"CCMSLIB00000085206","spectrum_index":453},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860027-01!(R)-(+)-WIN 55,212-2 mesylate salt\"","exact_mass":426.194,"inchikey":"FSGCSTPOPBJYSX-VEIFNGETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.203369,"smiles":"Cc1c(C(=O)c2cccc3ccccc23)c4cccc5OC[C@@H](CN6CCOCC6)n1c54.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085207","spectrum_index":454},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"\"MLS000860027-01!(R)-(+)-WIN 55,212-2 mesylate salt\"","exact_mass":426.194,"inchikey":"FSGCSTPOPBJYSX-VEIFNGETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.102982,"smiles":"Cc1c(C(=O)c2cccc3ccccc23)c4cccc5OC[C@@H](CN6CCOCC6)n1c54.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085208","spectrum_index":455},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076276-01!","exact_mass":452.201,"inchikey":"FEBLZLNTKCEFIT-VSXGLTOVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.207733,"smiles":"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","spectrum_id":"CCMSLIB00000085210","spectrum_index":456},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076516-01!","exact_mass":341.163,"inchikey":"RHBRMCOKKKZVRY-ITLPAZOVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.169342,"smiles":"Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O.Cl","spectrum_id":"CCMSLIB00000085211","spectrum_index":457},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146928-01!HYDROCORTISONE HEMISUCCINATE","exact_mass":462.225,"inchikey":"VWQWXZAWFPZJDA-CGVGKPPMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":463.231476,"smiles":"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","spectrum_id":"CCMSLIB00000085212","spectrum_index":458},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148387-01!","exact_mass":163.038,"inchikey":"ORZRMRUXSPNQQL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":164.044312,"smiles":"[O-][N+](=O)c1ccc2c[nH]nc2c1","spectrum_id":"CCMSLIB00000085213","spectrum_index":459},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332620-01!CORYNANTHINE483-10-3","exact_mass":354.194,"inchikey":"BLGXFZZNTVWLAY-DKJBZYCGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.201508,"smiles":"COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12","spectrum_id":"CCMSLIB00000085214","spectrum_index":460},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153409-01!","exact_mass":383.069,"inchikey":"FFVFHTOPUHZSGD-NBVRZTHBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.075226,"smiles":"CCO/C(=C\\1/C(C(=C(C)N=C1C)C(=O)OC)c2cccc(Cl)c2Cl)/O","spectrum_id":"CCMSLIB00000085215","spectrum_index":461},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069631-01!CURCUMIN458-37-7","exact_mass":368.126,"inchikey":"VFLDPWHFBUODDF-FCXRPNKRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.131958,"smiles":"COc1cc(/C=C/C(=O)CC(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O","spectrum_id":"CCMSLIB00000085216","spectrum_index":462},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859934-01!Ranolazine dihydrochloride","exact_mass":427.247,"inchikey":"HIWSKCRHAOKBSL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.254547,"smiles":"COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2.Cl","spectrum_id":"CCMSLIB00000085217","spectrum_index":463},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000859934-01!Ranolazine dihydrochloride","exact_mass":427.247,"inchikey":"HIWSKCRHAOKBSL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.629089,"smiles":"COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2.Cl","spectrum_id":"CCMSLIB00000085218","spectrum_index":464},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860021-01!Ro 41-1049 hydrochloride","exact_mass":265.069,"inchikey":"RRNSPXUFTKJIEZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.075623,"smiles":"NCCNC(=O)c1ncsc1c2cccc(F)c2.Cl","spectrum_id":"CCMSLIB00000085219","spectrum_index":465},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001333756-01!","exact_mass":1201.84,"inchikey":"PMATZTZNYRCHOR-CGLBZJNRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":601.925293,"smiles":"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","spectrum_id":"CCMSLIB00000085221","spectrum_index":466},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333756-01!","exact_mass":1201.84,"inchikey":"PMATZTZNYRCHOR-CGLBZJNRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":1202.848389,"smiles":"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","spectrum_id":"CCMSLIB00000085222","spectrum_index":467},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401388-01!FENOLDOPAM MESYLATE","exact_mass":305.082,"inchikey":"CVKUMNRCIJMVAR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.088623,"smiles":"Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085223","spectrum_index":468},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153276-01!(-)-Scopolamine hydrobromide trihydrate114-49-8","exact_mass":303.147,"inchikey":"UXOOBDDSNJVVBU-HXNADDDPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.153656,"smiles":"CN1[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4.O.Br","spectrum_id":"CCMSLIB00000085224","spectrum_index":469},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153992-01!Vidarabine5536-17-4","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-KBNQYOMWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.102966,"smiles":"Nc1ncnc2n(cnc12)C3O[C@H](CO)[C@@H](O)[C@@H]3O","spectrum_id":"CCMSLIB00000085225","spectrum_index":470},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154158-01!Rifabutin72559-06-9","exact_mass":846.442,"inchikey":"AKRQWYTYCZTTAV-OUQGXSTASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":847.449524,"smiles":"CCC(C)N1CCC2(CC1)N=c3c4NC(=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](C)[C@@H](OC)C=CO[C@@]5(C)Oc6c(C5=O)c(c3=N2)c(c(O)c6C)c4O)C","spectrum_id":"CCMSLIB00000085226","spectrum_index":471},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222266-01!6385-02-0","exact_mass":295.016,"inchikey":"QHJLLDJTVQAFAN-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.023438,"smiles":"Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]","spectrum_id":"CCMSLIB00000085227","spectrum_index":472},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002701928-01!","exact_mass":302.011,"inchikey":"AVOLMBLBETYQHX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.016968,"smiles":"CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl","spectrum_id":"CCMSLIB00000085228","spectrum_index":473},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074172-01!","exact_mass":236.095,"inchikey":"FFGPTBGBLSHEPO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":237.101425,"smiles":"NC(=O)N1c2ccccc2C=Cc3ccccc13","spectrum_id":"CCMSLIB00000085229","spectrum_index":474},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076555-01!","exact_mass":271.053,"inchikey":"BBAZDLONIUABKI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.060242,"smiles":"CN(CCCOc1ccc(Cl)cc1Cl)CC#C.Cl","spectrum_id":"CCMSLIB00000085230","spectrum_index":475},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077304-01!FLUMETHASONE PIVALATE","exact_mass":494.248,"inchikey":"JWRMHDSINXPDHB-OJAGFMMFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.254639,"smiles":"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)COC(=O)C(C)(C)C","spectrum_id":"CCMSLIB00000085231","spectrum_index":476},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146929-01!","exact_mass":403.148,"inchikey":"RGCVKNLCSQQDEP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.155457,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1","spectrum_id":"CCMSLIB00000085232","spectrum_index":477},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001146929-01!","exact_mass":403.148,"inchikey":"RGCVKNLCSQQDEP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":202.579834,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1","spectrum_id":"CCMSLIB00000085233","spectrum_index":478},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001194484-01!2,9-dimethyl-1,10-phenanthroline\"","exact_mass":208.1,"inchikey":"IYRGXJIJGHOCFS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.106628,"smiles":"Cc1ccc2ccc3ccc(C)nc3c2n1","spectrum_id":"CCMSLIB00000085234","spectrum_index":479},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304054-01!piroxicam36322-90-4","exact_mass":331.063,"inchikey":"QYSPLQLAKJAUJT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.069916,"smiles":"CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3","spectrum_id":"CCMSLIB00000085235","spectrum_index":480},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401458-01!Buflomedil HCl35543-24-9","exact_mass":307.178,"inchikey":"ZDPACSAHMZADFZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.185699,"smiles":"COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl","spectrum_id":"CCMSLIB00000085236","spectrum_index":481},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000859959-01!1,3-PBIT dihydrobromide\"","exact_mass":282.097,"inchikey":"JQJMOJGABKCQGF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.102814,"smiles":"NC(=N)SCCc1cccc(CCSC(=N)N)c1.Br","spectrum_id":"CCMSLIB00000085237","spectrum_index":482},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055448-01!COLCHICINE","exact_mass":399.168,"inchikey":"IAKHMKGGTNLKSZ-INIZCTEOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.174408,"smiles":"COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC","spectrum_id":"CCMSLIB00000085238","spectrum_index":483},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001163874-01!19-Norethindrone68-22-4","exact_mass":298.193,"inchikey":"VIKNJXKGJWUCNN-XGXHKTLJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.199432,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000085239","spectrum_index":484},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165721-01!lornoxicam","exact_mass":370.98,"inchikey":"WLHQHAUOOXYABV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.986481,"smiles":"CN1C(=C(O)c2sc(Cl)cc2S1(=O)=O)C(=O)Nc3ccccn3","spectrum_id":"CCMSLIB00000085240","spectrum_index":485},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333159-01!Flunixin meglumine42461-84-7","exact_mass":296.077,"inchikey":"MGCCHNLNRBULBU-WZTVWXICSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":297.085754,"smiles":"Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O","spectrum_id":"CCMSLIB00000085241","spectrum_index":486},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333222-01!","exact_mass":366.267,"inchikey":"JXBBWYGMTNAYNM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.276276,"smiles":"CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3.Cl","spectrum_id":"CCMSLIB00000085242","spectrum_index":487},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401373-01!Granisetron??Hydrochloride","exact_mass":312.195,"inchikey":"QYZRTBKYBJRGJB-WQTKJZBYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.20108,"smiles":"CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c3nn(C)c4ccccc34.Cl","spectrum_id":"CCMSLIB00000085243","spectrum_index":488},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153460-01!Naloxone hydrochloride dihydrate357-08-4","exact_mass":327.147,"inchikey":"YCVUZJQETSDTPY-CYTOJJGESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.152802,"smiles":"Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O.O.Cl","spectrum_id":"CCMSLIB00000085244","spectrum_index":489},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154150-01!Sulfadoxin2447-57-6","exact_mass":310.074,"inchikey":"PJSFRIWCGOHTNF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.079437,"smiles":"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC","spectrum_id":"CCMSLIB00000085245","spectrum_index":490},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028591-01!","exact_mass":219.09,"inchikey":"ZXNRTKGTQJPIJK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.094696,"smiles":"COc1ccc(cc1)C(=O)N2CCCC2=O","spectrum_id":"CCMSLIB00000085246","spectrum_index":491},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860060-01!VER-3323 hemifumarate salt","exact_mass":254.042,"inchikey":"MMJHOVSNKVPKSY-LOOJJACZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.046158,"smiles":"C[C@H](N)CN1CCc2ccc(Br)cc12.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000085247","spectrum_index":492},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066403-01!d-Desthiobiotin","exact_mass":214.132,"inchikey":"AUTOLBMXDDTRRT-JGVFFNPUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.137085,"smiles":"C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O","spectrum_id":"CCMSLIB00000085248","spectrum_index":493},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076079-01!1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE","exact_mass":356.156,"inchikey":"MFZWMTSUNYWVBU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.162109,"smiles":"CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12","spectrum_id":"CCMSLIB00000085249","spectrum_index":494},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153486-01!","exact_mass":265.158,"inchikey":"SWKDMSRRIBZZAY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.164642,"smiles":"C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3.Cl","spectrum_id":"CCMSLIB00000085250","spectrum_index":495},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859948-01!NAN-190 hydrobromide","exact_mass":393.205,"inchikey":"AXRUEPFPTQYHQD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.211121,"smiles":"COc1ccccc1N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2.Br","spectrum_id":"CCMSLIB00000085251","spectrum_index":496},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000859948-01!NAN-190 hydrobromide","exact_mass":393.205,"inchikey":"AXRUEPFPTQYHQD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":197.607727,"smiles":"COc1ccccc1N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2.Br","spectrum_id":"CCMSLIB00000085252","spectrum_index":497},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860044-01!5-Methylurapidil","exact_mass":401.243,"inchikey":"HIHZDNKKIUQQSC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.247559,"smiles":"COc1ccccc1N2CCN(CCCNc3c(C)c(=O)n(C)c(=O)n3C)CC2","spectrum_id":"CCMSLIB00000085253","spectrum_index":498},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000860044-01!5-Methylurapidil","exact_mass":401.243,"inchikey":"HIHZDNKKIUQQSC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":201.62648,"smiles":"COc1ccccc1N2CCN(CCCNc3c(C)c(=O)n(C)c(=O)n3C)CC2","spectrum_id":"CCMSLIB00000085254","spectrum_index":499},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056741-01!","exact_mass":303.147,"inchikey":"SGZRQMALQBXAIQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.15152,"smiles":"CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2.Br","spectrum_id":"CCMSLIB00000085255","spectrum_index":500},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333651-01!Dehydroisoandrosterone 3-sulfate sodium salt hydrate1099-87-2","exact_mass":368.165,"inchikey":"SQMZHJFLFXVQQR-UKZXZVQVSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.168884,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)[O-])[C@@H]2CCC1=O.O.[Na+]","spectrum_id":"CCMSLIB00000085256","spectrum_index":501},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401408-01!ESCITALOPRAM OXALATE","exact_mass":324.164,"inchikey":"KTGRHKOEFSJQNS-BDQAORGHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.170166,"smiles":"CN(C)CCC[C@]1(OCc2cc(C#N)ccc21)c3ccc(F)cc3.OC(=O)C(=O)O","spectrum_id":"CCMSLIB00000085257","spectrum_index":502},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153845-01!Tiaprofenic acid33005-95-7","exact_mass":260.051,"inchikey":"GUHPRPJDBZHYCJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.056,"smiles":"CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2","spectrum_id":"CCMSLIB00000085258","spectrum_index":503},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002154203-01!Picotamide monohydrate80530-63-8","exact_mass":376.154,"inchikey":"ICYQAMNVLLHURR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":189.082199,"smiles":"COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3.O","spectrum_id":"CCMSLIB00000085259","spectrum_index":504},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154203-01!Picotamide monohydrate80530-63-8","exact_mass":376.154,"inchikey":"ICYQAMNVLLHURR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.156921,"smiles":"COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3.O","spectrum_id":"CCMSLIB00000085260","spectrum_index":505},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002172449-01!L-765,314 hydrate\"","exact_mass":522.259,"inchikey":"KQHMFDHSRXAELV-BDQAORGHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.264893,"smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@@H](C3)C(=O)NC(C)(C)C)C(=O)OCc4ccccc4.O","spectrum_id":"CCMSLIB00000085261","spectrum_index":506},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222218-01!26155-31-7","exact_mass":220.103,"inchikey":"ICCDMWGXVROSAN-FXRZFVDSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.108963,"smiles":"CN1CCCN=C1/C=C/c2sccc2C.OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00000085262","spectrum_index":507},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074095-01!50-22-6","exact_mass":346.214,"inchikey":"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.218262,"smiles":"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","spectrum_id":"CCMSLIB00000085263","spectrum_index":508},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076267-01!75706-12-6","exact_mass":270.062,"inchikey":"VHOGYURTWQBHIL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.066101,"smiles":"Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F","spectrum_id":"CCMSLIB00000085264","spectrum_index":509},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076294-01!VINPOCETINE","exact_mass":350.199,"inchikey":"DDNCQMVWWZOMLN-IRLDBZIGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.205627,"smiles":"CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45","spectrum_id":"CCMSLIB00000085265","spectrum_index":510},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146948-01!","exact_mass":396.002,"inchikey":"CRKGMGQUHDNAPB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.006439,"smiles":"Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1.O[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085266","spectrum_index":511},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148153-01!","exact_mass":451.186,"inchikey":"VJECBOKJABCYMF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.190186,"smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085267","spectrum_index":512},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148268-01!51803-78-2","exact_mass":308.047,"inchikey":"HYWYRSMBCFDLJT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.050537,"smiles":"CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085268","spectrum_index":513},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165746-01!ramipril","exact_mass":416.231,"inchikey":"HDACQVRGBOVJII-XZEJUNMKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.234161,"smiles":"CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O","spectrum_id":"CCMSLIB00000085269","spectrum_index":514},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332643-01!Benoxinate hydrochloride5987-82-6","exact_mass":308.21,"inchikey":"CMHHMUWAYWTMGS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.215607,"smiles":"CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC","spectrum_id":"CCMSLIB00000085270","spectrum_index":515},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001334042-01!WAY-100635 maleate salt","exact_mass":422.268,"inchikey":"XIGAHNVCEFUYOV-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.273407,"smiles":"COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085272","spectrum_index":516},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001334042-01!WAY-100635 maleate salt","exact_mass":422.268,"inchikey":"XIGAHNVCEFUYOV-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.138077,"smiles":"COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085273","spectrum_index":517},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154005-01!Isocarboxazid59-63-2","exact_mass":231.101,"inchikey":"XKFPYPQQHFEXRZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":232.106201,"smiles":"Cc1cc(no1)C(=O)NNCc2ccccc2","spectrum_id":"CCMSLIB00000085274","spectrum_index":518},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001049024-01!","exact_mass":236.127,"inchikey":"WHUWQSQEVISUMC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":237.131882,"smiles":"CC(C)Cn1cnc2n(C)c(=O)n(C)c(=O)c12","spectrum_id":"CCMSLIB00000085275","spectrum_index":519},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055341-01!CAFFEINE58-08-2","exact_mass":194.08,"inchikey":"RYYVLZVUVIJVGH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.085266,"smiles":"Cn1cnc2n(C)c(=O)n(C)c(=O)c12","spectrum_id":"CCMSLIB00000085276","spectrum_index":520},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066622-01!CHLORDIAZEPOXIDE","exact_mass":299.083,"inchikey":"ANTSCNMPPGJYLG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.087036,"smiles":"CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3","spectrum_id":"CCMSLIB00000085277","spectrum_index":521},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074162-01!61-68-7","exact_mass":241.11,"inchikey":"HYYBABOKPJLUIN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.114975,"smiles":"Cc1cccc(Nc2ccccc2C(=O)O)c1C","spectrum_id":"CCMSLIB00000085278","spectrum_index":522},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304049-01!ISOPROTERENOL HYDROCHLORIDE51-30-9","exact_mass":211.121,"inchikey":"IROWCYIEJAOFOW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.125122,"smiles":"CC(C)NCC(O)c1ccc(O)c(O)c1.Cl","spectrum_id":"CCMSLIB00000085279","spectrum_index":523},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333715-01!","exact_mass":502.237,"inchikey":"ILKJAFIWWBXGDU-MOGDOJJUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":503.23938,"smiles":"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","spectrum_id":"CCMSLIB00000085280","spectrum_index":524},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401441-01!Paroxetine","exact_mass":329.143,"inchikey":"AEIUZSKXSWGSRU-QXGDPHCHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.147797,"smiles":"Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085281","spectrum_index":525},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002152943-01!Theophylline58-55-9","exact_mass":180.065,"inchikey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.069183,"smiles":"Cn1c(=O)n(C)c2[nH]cnc2c1=O","spectrum_id":"CCMSLIB00000085282","spectrum_index":526},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153789-01!Benfluorex hydrochloride23642-66-2","exact_mass":351.145,"inchikey":"NLOALSPYZIIXEO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.149506,"smiles":"CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000085283","spectrum_index":527},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154002-01!(R) -Naproxen sodium salt26159-34-2","exact_mass":230.094,"inchikey":"CDBRNDSHEYLDJV-SBSPUUFOSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.098572,"smiles":"COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)[O-].[Na+]","spectrum_id":"CCMSLIB00000085284","spectrum_index":528},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859963-01!Zaprinast","exact_mass":271.107,"inchikey":"REZGGXNDEMKIQB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.110931,"smiles":"CCCOc1ccccc1c2nc(O)c3[nH]nnc3n2","spectrum_id":"CCMSLIB00000085286","spectrum_index":529},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860063-01!R()-2,10,11-Trihydroxy-N-propyl-noraporphine hydrobromide hydrate\"","exact_mass":311.152,"inchikey":"NNMVLXXREKXRBD-QCUBGVIVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.155823,"smiles":"CCCN1CCc2cc(O)cc-3c2[C@H]1Cc4ccc(O)c(O)c43.O.Br","spectrum_id":"CCMSLIB00000085287","spectrum_index":530},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240217-01!3-[4-(Thiazol-2-ylsulfamoyl)-phenylcarbamoyl]-acrylic acid","exact_mass":353.014,"inchikey":"ALXRUJOUFGNSHT-AATRIKPKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.016022,"smiles":"OC(=O)/C=C/C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2","spectrum_id":"CCMSLIB00000085288","spectrum_index":531},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001361402-01!Nalpha-Benzoyl-DL-arginine 4-nitroanilide hydrochloride911-77-3","exact_mass":398.17,"inchikey":"DEOKFPFLXFNAON-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.174286,"smiles":"NC(=N)NCCCC(NC(=O)c1ccccc1)C(=O)Nc2ccc(cc2)[N+](=O)[O-].Cl","spectrum_id":"CCMSLIB00000085289","spectrum_index":532},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401448-01!idarubicin hydrochloride","exact_mass":497.169,"inchikey":"JVHPTYWUBOQMBP-RVFAQHLVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.171173,"smiles":"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.Cl","spectrum_id":"CCMSLIB00000085290","spectrum_index":533},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069348-01!TELENZEPINE DIHYDROCHLORIDE","exact_mass":370.146,"inchikey":"VSWPGAIWKHPTKX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.149475,"smiles":"CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc4ccccc24)CC1","spectrum_id":"CCMSLIB00000085291","spectrum_index":534},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860057-01!6-Hydroxymelatonin","exact_mass":248.116,"inchikey":"OMYMRCXOJJZYKE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.119827,"smiles":"COc1cc2c(CCNC(=O)C)c[nH]c2cc1O","spectrum_id":"CCMSLIB00000085292","spectrum_index":535},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333710-01!21-Acetoxypregnenolone566-78-9","exact_mass":374.246,"inchikey":"MDJRZSNPHZEMJH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.247589,"smiles":"CC(=O)OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00000085293","spectrum_index":536},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401409-01!Amlodipine","exact_mass":408.145,"inchikey":"VNTNQZVUQJROCO-CZIZESTLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.146973,"smiles":"CCO/C(=C\\1/C(C(=C(C)N=C1COCCN)C(=O)OC)c2ccccc2Cl)/O","spectrum_id":"CCMSLIB00000085294","spectrum_index":537},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153255-01!Pinacidil monohydrate","exact_mass":245.164,"inchikey":"AFJCNBBHEVLGCZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.168396,"smiles":"CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C.O","spectrum_id":"CCMSLIB00000085295","spectrum_index":538},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153307-01!8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate hydrochloride53464-72-5\"","exact_mass":395.267,"inchikey":"KFJZVXKPPQIYCG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.270355,"smiles":"CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl","spectrum_id":"CCMSLIB00000085296","spectrum_index":539},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172496-01!Tyrphostin AG 494133550-35-3","exact_mass":280.085,"inchikey":"HKHOVJYOELRGMV-XYOKQWHBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.087769,"smiles":"Oc1ccc(/C=C(\\C#N)/C(=O)Nc2ccccc2)cc1O","spectrum_id":"CCMSLIB00000085297","spectrum_index":540},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000083578-01!Ticlopidine Hydrochloride","exact_mass":263.054,"inchikey":"MTKNGOHFNXIVOS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.057129,"smiles":"Clc1ccccc1CN2CCc3sccc3C2.Cl","spectrum_id":"CCMSLIB00000085298","spectrum_index":541},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076345-01!","exact_mass":466.192,"inchikey":"CBGUOGMQLZIXBE-XGQKBEPLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.192322,"smiles":"CCC(=O)O[C@@]1([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","spectrum_id":"CCMSLIB00000085299","spectrum_index":542},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148085-01!85-79-0","exact_mass":343.226,"inchikey":"PUFQVTATUTYEAL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.228912,"smiles":"CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1","spectrum_id":"CCMSLIB00000085301","spectrum_index":543},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148191-01!49562-28-9","exact_mass":360.113,"inchikey":"YMTINGFKWWXKFG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.115021,"smiles":"CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2","spectrum_id":"CCMSLIB00000085302","spectrum_index":544},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148641-01!(+)-BUTACLAMOL HYDROCHLORIDE","exact_mass":361.241,"inchikey":"QZRUMKUMFJJARD-AAJWHBHYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.243469,"smiles":"CC(C)(C)[C@]1(O)CCN2C[C@@H]3c4c(cccc4CCc5ccccc35)[C@@H]2C1.Cl","spectrum_id":"CCMSLIB00000085303","spectrum_index":545},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002153253-01!VINBLASTINE SULFATE","exact_mass":810.42,"inchikey":"KDQAABAKXDWYSZ-PNYVAJAMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.212677,"smiles":"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](OC(=O)C)[C@]7(O)C(=O)OC.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000085304","spectrum_index":546},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153253-01!VINBLASTINE SULFATE","exact_mass":810.42,"inchikey":"KDQAABAKXDWYSZ-PNYVAJAMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":811.414124,"smiles":"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](OC(=O)C)[C@]7(O)C(=O)OC.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000085305","spectrum_index":547},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207227-01!","exact_mass":390.241,"inchikey":"AJLFOPYRIVGYMJ-INTXDZFKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.242065,"smiles":"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","spectrum_id":"CCMSLIB00000085306","spectrum_index":548},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148632-01!2438-72-4","exact_mass":223.121,"inchikey":"MXJWRABVEGLYDG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.123917,"smiles":"CCCCOc1ccc(CC(=O)NO)cc1","spectrum_id":"CCMSLIB00000085307","spectrum_index":549},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165733-01!losartan","exact_mass":422.162,"inchikey":"OXCMYAYHXIHQOA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.163025,"smiles":"CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nn[n-]n4.[K+]","spectrum_id":"CCMSLIB00000085308","spectrum_index":550},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195659-01!sumatriptan","exact_mass":295.135,"inchikey":"KQKPFRSPSRPDEB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.137756,"smiles":"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1","spectrum_id":"CCMSLIB00000085309","spectrum_index":551},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240227-01!3-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-1-(2-trifluoromethyl-phenothiazin-10-yl)-propan-1-one","exact_mass":451.154,"inchikey":"WHZAJDSPQDCUBB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.155243,"smiles":"OCCN1CCN(CCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.Cl","spectrum_id":"CCMSLIB00000085310","spectrum_index":552},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001240227-01!3-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-1-(2-trifluoromethyl-phenothiazin-10-yl)-propan-1-one","exact_mass":451.154,"inchikey":"WHZAJDSPQDCUBB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.579575,"smiles":"OCCN1CCN(CCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.Cl","spectrum_id":"CCMSLIB00000085311","spectrum_index":553},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154123-01!Piretanide55837-27-9","exact_mass":362.094,"inchikey":"UJEWTUDSLQGTOA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.094757,"smiles":"NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O","spectrum_id":"CCMSLIB00000085312","spectrum_index":554},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153354-01!Tyrphostin A910537-47-0","exact_mass":282.173,"inchikey":"MZOPWQKISXCCTP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.174866,"smiles":"CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C","spectrum_id":"CCMSLIB00000085313","spectrum_index":555},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172467-01!Podofilox","exact_mass":414.131,"inchikey":"YJGVMLPVUAXIQN-XVVDYKMHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.131287,"smiles":"COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24","spectrum_id":"CCMSLIB00000085314","spectrum_index":556},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222314-01!1201595","exact_mass":295.139,"inchikey":"ONNHZOFIBSMZNT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.14325,"smiles":"CN1CCC(=C2c3ccsc3CCc4ccccc24)CC1.OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00000085315","spectrum_index":557},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069555-01!NAPROXEN SODIUM","exact_mass":230.094,"inchikey":"CDBRNDSHEYLDJV-FVGYRXGTSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.097565,"smiles":"COc1ccc2cc(ccc2c1)[C@H](C)C(=O)[O-].[Na+]","spectrum_id":"CCMSLIB00000085316","spectrum_index":558},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000863294-01!","exact_mass":418.174,"inchikey":"FXLASALIDJKUIQ-LVZFUZTISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.173431,"smiles":"COCCO/C(=C\\1/C(C(=C(C)N=C1C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])/O","spectrum_id":"CCMSLIB00000085317","spectrum_index":559},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000877030-01!Nobiletin478-01-3","exact_mass":402.131,"inchikey":"MRIAQLRQZPPODS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.132019,"smiles":"COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2","spectrum_id":"CCMSLIB00000085318","spectrum_index":560},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074094-01!11ALPHA-HYDROXYPROGESTERONE","exact_mass":330.219,"inchikey":"BFZHCUBIASXHPK-QJSKAATBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.221497,"smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C","spectrum_id":"CCMSLIB00000085319","spectrum_index":561},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148572-01!Disipal341-69-5","exact_mass":269.178,"inchikey":"UQZKYYIKWZOKKD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.181061,"smiles":"CN(C)CCOC(c1ccccc1)c2ccccc2C.Cl","spectrum_id":"CCMSLIB00000085320","spectrum_index":562},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001183742-01!","exact_mass":352.071,"inchikey":"DDUHZTYCFQRHIY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.073303,"smiles":"COC1=CC(=O)CC(C)C21Oc3c(C2=O)c(OC)cc(OC)c3Cl","spectrum_id":"CCMSLIB00000085321","spectrum_index":563},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153401-01!CGS 21680 HYDROCHLORIDE","exact_mass":499.218,"inchikey":"QPHVMNOEKKJYJO-MJWSIIAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":500.217865,"smiles":"CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc23.Cl","spectrum_id":"CCMSLIB00000085322","spectrum_index":564},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862200-01!SB 222200","exact_mass":380.189,"inchikey":"MQNYRKWJSMQECI-QFIPXVFZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":381.189239,"smiles":"CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)c3ccccc3)c4ccccc4","spectrum_id":"CCMSLIB00000085323","spectrum_index":565},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001077346-01!TAMOXIFEN, 4-HYDROXY-, (Z)-\"","exact_mass":387.22,"inchikey":"TXUZVZSFRXZGTL-QPLCGJKRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.222717,"smiles":"CC/C(=C(\\c1ccc(O)cc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3","spectrum_id":"CCMSLIB00000085324","spectrum_index":566},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333708-01!KETANSERIN TARTRATE","exact_mass":395.165,"inchikey":"KMTLTEVOQLMYRS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.166809,"smiles":"Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085325","spectrum_index":567},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335881-01!METYRAPONE","exact_mass":226.111,"inchikey":"FJLBFSROUSIWMA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":227.114319,"smiles":"CC(C)(C(=O)c1cccnc1)c2cccnc2","spectrum_id":"CCMSLIB00000085326","spectrum_index":568},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153458-01!Dihydrocapsaicin19408-84-5","exact_mass":307.215,"inchikey":"XJQPQKLURWNAAH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.217712,"smiles":"COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O","spectrum_id":"CCMSLIB00000085327","spectrum_index":569},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154256-01!Fipexide hydrochloride34161-23-4","exact_mass":388.119,"inchikey":"MVOWQBJZZKOQNU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.120941,"smiles":"Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1.Cl","spectrum_id":"CCMSLIB00000085328","spectrum_index":570},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002637530-01!Cortell50-03-3","exact_mass":404.22,"inchikey":"ALEXXDVDDISNDU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.220215,"smiles":"CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C","spectrum_id":"CCMSLIB00000085329","spectrum_index":571},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860040-01!()-p-Bromolevamisole oxalate","exact_mass":281.983,"inchikey":"ZULBIBHDIQCNIS-HNCPQSOCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.985382,"smiles":"Brc1ccc(cc1)[C@H]2CN3CCSC3=N2.OC(=O)C(=O)O","spectrum_id":"CCMSLIB00000085330","spectrum_index":572},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076073-01!","exact_mass":376.205,"inchikey":"VWVSBHGCDBMOOT-IIEHVVJPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.205719,"smiles":"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","spectrum_id":"CCMSLIB00000085331","spectrum_index":573},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148146-01!","exact_mass":346.116,"inchikey":"HZAYOBLZTKMKJT-DTQAZKPQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.116516,"smiles":"CO/C(=C\\1/C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-])/O","spectrum_id":"CCMSLIB00000085332","spectrum_index":574},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001211239-01!Isonicotinic acid (4-hydroxy-3-methoxy-benzylidene)-hydrazide","exact_mass":271.096,"inchikey":"PSWOBQSIXLVPDV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":272.098389,"smiles":"COc1cc(C=NNC(=O)c2ccncc2)ccc1O","spectrum_id":"CCMSLIB00000085333","spectrum_index":575},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333215-01!GUANABENZ ACETATE","exact_mass":230.013,"inchikey":"MCSPBPXATWBACD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.016357,"smiles":"NC(=N)NN=Cc1c(Cl)cccc1Cl.CC(=O)O","spectrum_id":"CCMSLIB00000085334","spectrum_index":576},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153196-01!N6-CYCLOPENTYLADENOSINE","exact_mass":335.159,"inchikey":"SQMWSBKSHWARHU-SDBHATRESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.161591,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCC4)ncnc23","spectrum_id":"CCMSLIB00000085335","spectrum_index":577},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153535-01!Chloro-IB-MECA","exact_mass":544.012,"inchikey":"IPSYPUKKXMNCNQ-PFHKOEEOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":545.010986,"smiles":"CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23","spectrum_id":"CCMSLIB00000085336","spectrum_index":578},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153851-01!2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate117-39-5\"","exact_mass":302.043,"inchikey":"OKXFBEYCJRMINR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":303.044464,"smiles":"Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3.O","spectrum_id":"CCMSLIB00000085337","spectrum_index":579},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000736510-01!Santonin","exact_mass":246.126,"inchikey":"XJHDMGJURBVLLE-KWCXHHIESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.128387,"smiles":"CC1C2CC[C@@]3(C)C=CC(=O)C(=C3C2OC1=O)C","spectrum_id":"CCMSLIB00000085338","spectrum_index":580},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000860070-01!SKF-95282 dimaleate salt","exact_mass":381.187,"inchikey":"ZKHYAKSUYKITHP-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.599045,"smiles":"C(CNc1nc2ccccc2s1)COc3cccc(CN4CCCCC4)c3.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085339","spectrum_index":581},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860070-01!SKF-95282 dimaleate salt","exact_mass":381.187,"inchikey":"ZKHYAKSUYKITHP-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.18866,"smiles":"C(CNc1nc2ccccc2s1)COc3cccc(CN4CCCCC4)c3.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085340","spectrum_index":582},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401418-01!BENIDIPINE HCl","exact_mass":505.221,"inchikey":"WLADDHAUMBGPEP-CDTBCHAISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":506.220734,"smiles":"CO/C(=C\\1/[C@H](C(=C(C)N=C1C)C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)c4cccc(c4)[N+](=O)[O-])/O.Cl","spectrum_id":"CCMSLIB00000085341","spectrum_index":583},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153335-01!R-(-)-Desmethyldeprenyl hydrochloride","exact_mass":173.12,"inchikey":"KJZZTCSJZCYCQS-RFVHGSKJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.12468,"smiles":"C[C@H](Cc1ccccc1)NCC#C.Cl","spectrum_id":"CCMSLIB00000085342","spectrum_index":584},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153423-01!8-Methoxymethyl-3-isobutyl-1-methylxanthine78033-08-6","exact_mass":266.138,"inchikey":"NBLBCGUCPBXKOV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.140747,"smiles":"COCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1","spectrum_id":"CCMSLIB00000085343","spectrum_index":585},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153440-01!16595-80-5","exact_mass":204.072,"inchikey":"LAZPBGZRMVRFKY-HNCPQSOCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.075806,"smiles":"C1CN2C[C@@H](N=C2S1)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085344","spectrum_index":586},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153958-01!Ungerine nitrate","exact_mass":329.126,"inchikey":"PSCZYIVKEHPWIP-KGUHFNSXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.128448,"smiles":"CO[C@H]1C=C2CCN(C)[C@H]2C3[C@@H]1OC(=O)c4cc5OCOc5cc34.O[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085345","spectrum_index":587},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002154189-01!Homatropine hydrobromide (R,S)51-56-9\"","exact_mass":275.152,"inchikey":"DWSGTFTVBLXELC-RDYJJYPNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.154968,"smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c3ccccc3.Br","spectrum_id":"CCMSLIB00000085346","spectrum_index":588},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"\"MLS002172442-01!L-368,899\"","exact_mass":554.26,"inchikey":"GIUFQWFJHXXXEQ-SVFGMJTMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.134277,"smiles":"Cc1ccccc1N2CCN(CC2)S(=O)(=O)C[C@@]3(CCC4CC3NC(=O)[C@@H](N)CCS(=O)(=O)C)C4(C)C.Cl","spectrum_id":"CCMSLIB00000085347","spectrum_index":589},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002172442-01!L-368,899\"","exact_mass":554.26,"inchikey":"GIUFQWFJHXXXEQ-SVFGMJTMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":555.25708,"smiles":"Cc1ccccc1N2CCN(CC2)S(=O)(=O)C[C@@]3(CCC4CC3NC(=O)[C@@H](N)CCS(=O)(=O)C)C4(C)C.Cl","spectrum_id":"CCMSLIB00000085348","spectrum_index":590},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069554-01!ISOXICAM","exact_mass":335.058,"inchikey":"YYUAYBYLJSNDCX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.058563,"smiles":"CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3","spectrum_id":"CCMSLIB00000085349","spectrum_index":591},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069715-01!SUCCINYLSULFATHIAZOLE","exact_mass":355.03,"inchikey":"SKVLYVHULOWXTD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.02887,"smiles":"OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2","spectrum_id":"CCMSLIB00000085350","spectrum_index":592},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000830274-01!Ethmozine","exact_mass":427.157,"inchikey":"GAQAKFHSULJNAK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.157593,"smiles":"CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1.Cl","spectrum_id":"CCMSLIB00000085351","spectrum_index":593},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859983-01!5-Nitro-2-(3-phenylpropylamino)benzoic acid","exact_mass":300.111,"inchikey":"WBSMIPAMAXNXFS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.112915,"smiles":"OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085352","spectrum_index":594},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055357-01!501-36-0","exact_mass":228.079,"inchikey":"LUKBXSAWLPMMSZ-OWOJBTEDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.081238,"smiles":"Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1","spectrum_id":"CCMSLIB00000085353","spectrum_index":595},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001076687-01!","exact_mass":514.237,"inchikey":"RMMXLENWKUUMAY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.121155,"smiles":"CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C","spectrum_id":"CCMSLIB00000085354","spectrum_index":596},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076687-01!","exact_mass":514.237,"inchikey":"RMMXLENWKUUMAY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":515.234314,"smiles":"CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C","spectrum_id":"CCMSLIB00000085355","spectrum_index":597},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146879-01!35212-22-7","exact_mass":280.11,"inchikey":"SFBODOKJTYAUCM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":281.112793,"smiles":"CC(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3","spectrum_id":"CCMSLIB00000085356","spectrum_index":598},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148649-01!298-57-7","exact_mass":368.225,"inchikey":"DERZBLKQOCDDDZ-JLHYYAGUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.22644,"smiles":"C(/C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4","spectrum_id":"CCMSLIB00000085357","spectrum_index":599},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860046-01!Nocodazole","exact_mass":301.052,"inchikey":"KYRVNWMVYQXFEU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.053223,"smiles":"COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3","spectrum_id":"CCMSLIB00000085358","spectrum_index":600},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074098-01!","exact_mass":163.038,"inchikey":"PQCAUHUKTBHUSA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":164.041855,"smiles":"[O-][N+](=O)c1cccc2c[nH]nc12","spectrum_id":"CCMSLIB00000085359","spectrum_index":601},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076668-01!BENAZEPRIL HYDROCHLORIDE","exact_mass":424.2,"inchikey":"VPSRQEHTHIMDQM-FKLPMGAJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.199524,"smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O.Cl","spectrum_id":"CCMSLIB00000085360","spectrum_index":602},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304011-01!","exact_mass":289.168,"inchikey":"RKUNBYITZUJHSG-FXUDXRNXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.169678,"smiles":"CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c3ccccc3","spectrum_id":"CCMSLIB00000085361","spectrum_index":603},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332498-01!(R)-(+)-Atenolol","exact_mass":266.163,"inchikey":"METKIMKYRPQLGS-GFCCVEGCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.165009,"smiles":"CC(C)NC[C@@H](O)COc1ccc(CC(=O)N)cc1","spectrum_id":"CCMSLIB00000085362","spectrum_index":604},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333201-01!Carbadox6804-07-5","exact_mass":262.07,"inchikey":"OVGGLBAWFMIPPY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.071808,"smiles":"COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]","spectrum_id":"CCMSLIB00000085363","spectrum_index":605},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153445-01!","exact_mass":379.17,"inchikey":"RMEDXOLNCUSCGS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":380.169678,"smiles":"Oc1nc2ccccc2n1C3=CCN(CCCC(=O)c4ccc(F)cc4)CC3","spectrum_id":"CCMSLIB00000085364","spectrum_index":606},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153784-01!Bambuterol hydrochloride81732-46-9","exact_mass":367.211,"inchikey":"LBARATORRVNNQM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.21048,"smiles":"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C.Cl","spectrum_id":"CCMSLIB00000085365","spectrum_index":607},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153896-01!Calycanthine595-05-1","exact_mass":346.216,"inchikey":"XSYCDVWYEVUDKQ-GXRSIYKFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.214996,"smiles":"CN1CC[C@]23[C@@H]4Nc5ccccc5[C@]3(CCN4C)[C@@H]1Nc6ccccc62","spectrum_id":"CCMSLIB00000085366","spectrum_index":608},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172454-01!SB 415286","exact_mass":359.031,"inchikey":"PQCXVIPXISBFPN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.030334,"smiles":"Oc1ccc(NC2=C(C(=O)NC2=O)c3ccccc3[N+](=O)[O-])cc1Cl","spectrum_id":"CCMSLIB00000085367","spectrum_index":609},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028617-01!CLOFAZIMINE","exact_mass":472.122,"inchikey":"WDQPAMHFFCXSNU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.121216,"smiles":"CC(C)N=c1cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5","spectrum_id":"CCMSLIB00000085368","spectrum_index":610},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001240218-01!4-Methyl-N,N-dipropyl-benzenesulfonamide\"","exact_mass":255.129,"inchikey":"AUUADVNHIYKUBA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.131439,"smiles":"CCCN(CCC)S(=O)(=O)c1ccc(C)cc1","spectrum_id":"CCMSLIB00000085369","spectrum_index":611},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333211-01!Beclomethasone","exact_mass":408.17,"inchikey":"NBMKJKDGKREAPL-WOOYFSPWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.169067,"smiles":"CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(O)CC2(C)C1(O)C(=O)CO","spectrum_id":"CCMSLIB00000085370","spectrum_index":612},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335964-01!Enoximone77671-31-9","exact_mass":248.062,"inchikey":"ZJKNESGOIKRXQY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.06366,"smiles":"CSc1ccc(cc1)C(=O)c2[nH]c(O)nc2C","spectrum_id":"CCMSLIB00000085371","spectrum_index":613},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401427-01!azelastine hydrochloride79307-93-0","exact_mass":381.161,"inchikey":"YEJAJYAHJQIWNU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.162292,"smiles":"CN1CCCC(CC1)n2nc(Cc3ccc(Cl)cc3)c4ccccc4c2=O.Cl","spectrum_id":"CCMSLIB00000085372","spectrum_index":614},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153876-01!Syrosingopine84-36-6","exact_mass":666.279,"inchikey":"ZCDNRPPFBQDQHR-SSYATKPKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":667.273865,"smiles":"CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC","spectrum_id":"CCMSLIB00000085373","spectrum_index":615},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069687-01!NOMIFENSINE MALEATE SALT","exact_mass":238.147,"inchikey":"GEOCVSMCLVIOEV-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.150238,"smiles":"CN1CC(c2ccccc2)c3cccc(N)c3C1.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085374","spectrum_index":616},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076511-01!PARGYLINE HYDROCHLORIDE306-07-0","exact_mass":159.105,"inchikey":"BCXCABRDBBWWGY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":160.108643,"smiles":"CN(CC#C)Cc1ccccc1.Cl","spectrum_id":"CCMSLIB00000085375","spectrum_index":617},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146954-01!Tyzine","exact_mass":200.131,"inchikey":"BJORNXNYWNIWEY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":201.134995,"smiles":"C1CN=C(N1)C2CCCc3ccccc23.Cl","spectrum_id":"CCMSLIB00000085376","spectrum_index":618},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148257-01!(+)-CIS-DILTIAZEM HYDROCHLORIDE","exact_mass":414.161,"inchikey":"HDRXZJPWHTXQRI-BHDTVMLSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":415.161285,"smiles":"COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C.Cl","spectrum_id":"CCMSLIB00000085377","spectrum_index":619},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333570-01!55297-96-6","exact_mass":493.323,"inchikey":"YXQXDXAHCSEVSD-IHAONTCTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.322235,"smiles":"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.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000085378","spectrum_index":620},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153519-01!Amperozide hydrochloride","exact_mass":401.228,"inchikey":"OEQHKNWFXHBJIT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.227417,"smiles":"CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1.Cl","spectrum_id":"CCMSLIB00000085379","spectrum_index":621},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153894-01!Ajmalicine hydrochloride4373-34-6","exact_mass":352.179,"inchikey":"YWPZOTNKHMBWPD-QAWKRFFXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.179932,"smiles":"COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21.Cl","spectrum_id":"CCMSLIB00000085380","spectrum_index":622},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000083577-01!Imiquimod","exact_mass":240.137,"inchikey":"DOUYETYNHWVLEO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.146484,"smiles":"CC(C)Cn1cnc2c(N)nc3ccccc3c12","spectrum_id":"CCMSLIB00000085381","spectrum_index":623},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000766899-01!","exact_mass":187.086,"inchikey":"YMFGJWGABDOFID-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.094315,"smiles":"Nc1ncnc(Nc2ccccc2)n1","spectrum_id":"CCMSLIB00000085382","spectrum_index":624},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860049-01!SIB 1757","exact_mass":213.09,"inchikey":"LOCPVWIREQIGNQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.100479,"smiles":"Cc1ccc(O)c(N=Nc2ccccc2)n1","spectrum_id":"CCMSLIB00000085383","spectrum_index":625},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165757-01!mirtazapine","exact_mass":265.158,"inchikey":"RONZAEMNMFQXRA-INIZCTEOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.166565,"smiles":"CN1CCN2[C@@H](C1)c3ccccc3Cc4cccnc24","spectrum_id":"CCMSLIB00000085385","spectrum_index":626},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332581-01!cis-(Z)-Flupenthixol dihydrochloride2413-38-9","exact_mass":434.164,"inchikey":"ZQAWQVWCKYGMNE-CVIBNLPVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.175323,"smiles":"OCCN1CCN(CC/C=C\\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.Cl","spectrum_id":"CCMSLIB00000085386","spectrum_index":627},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401453-01!ZOLPIDEM TARTRATE","exact_mass":307.168,"inchikey":"NYVVVBWEVRSKIU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.17746,"smiles":"CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085387","spectrum_index":628},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001065902-01!","exact_mass":327.111,"inchikey":"NZHGWWWHIYHZNX-CSKARUKUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.118652,"smiles":"COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC","spectrum_id":"CCMSLIB00000085388","spectrum_index":629},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076505-01!ELLIPTICINE","exact_mass":246.116,"inchikey":"CTSPAMFJBXKSOY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.126053,"smiles":"Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14","spectrum_id":"CCMSLIB00000085389","spectrum_index":630},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148599-01!","exact_mass":370.154,"inchikey":"NZFNXWQNBYZDAQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.164673,"smiles":"CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1.Cl","spectrum_id":"CCMSLIB00000085390","spectrum_index":631},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165782-01!TADALAFIL","exact_mass":389.138,"inchikey":"WOXKDUGGOYFFRN-IIBYNOLFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.145233,"smiles":"CN1CC(=O)N2[C@@H](c3[nH]c4ccccc4c3C[C@@H]2C1=O)c5ccc6OCOc6c5","spectrum_id":"CCMSLIB00000085391","spectrum_index":632},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333687-01!7-CHLORO-6-DEMETHYLTETRACYCLINE HYDROCHLORIDE","exact_mass":464.099,"inchikey":"OAPVUSSHCBRCOL-KBHRXELFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.107269,"smiles":"CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O.Cl","spectrum_id":"CCMSLIB00000085392","spectrum_index":633},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333691-01!","exact_mass":387.205,"inchikey":"FSRLGULMGJGKGI-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.215515,"smiles":"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085393","spectrum_index":634},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401406-01!TEGASEROD MALEATE","exact_mass":301.19,"inchikey":"CPDDZSSEAVLMRY-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.201202,"smiles":"CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085394","spectrum_index":635},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222187-01!548-66-3","exact_mass":317.235,"inchikey":"WIELVDXKOYPANK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.245453,"smiles":"CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000085395","spectrum_index":636},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859915-01!4-(3-Butoxy-4-methoxybenzyl)imidazolidin-2-one","exact_mass":278.163,"inchikey":"PDMUULPVBYQBBK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.171387,"smiles":"CCCCOc1cc(CC2CNC(=O)N2)ccc1OC","spectrum_id":"CCMSLIB00000085396","spectrum_index":637},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074173-01!Eserine salicylate salt","exact_mass":275.163,"inchikey":"HZOTZTANVBDFOF-LDCKTULKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.171661,"smiles":"CNC(=O)Oc1ccc2N(C)C3N(C)CC[C@@]3(C)c2c1.OC(=O)c1ccccc1O","spectrum_id":"CCMSLIB00000085397","spectrum_index":638},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201728-01!2-(4-Phenyl-piperidin-1-yl)-cyclohexanol","exact_mass":259.194,"inchikey":"YSSBJODGIYRAMI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.203033,"smiles":"OC1CCCCC1N2CCC(CC2)c3ccccc3","spectrum_id":"CCMSLIB00000085398","spectrum_index":639},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332501-01!DEMECOLCINE","exact_mass":371.173,"inchikey":"NNJPGOLRFBJNIW-HNNXBMFYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.181427,"smiles":"CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c3ccc(OC)c(=O)cc13","spectrum_id":"CCMSLIB00000085399","spectrum_index":640},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153371-01!9-Cyclopentyladenine monomethanesulfonate","exact_mass":203.117,"inchikey":"AJMDRSJHCYQPQI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.125717,"smiles":"Nc1ncnc2n(cnc12)C3CCCC3.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085400","spectrum_index":641},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153785-01!Bambuterol hydrochloride81732-46-9","exact_mass":367.211,"inchikey":"ANZXOIAKUNOVQU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.221039,"smiles":"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C","spectrum_id":"CCMSLIB00000085401","spectrum_index":642},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000559484-01!Priscoline","exact_mass":160.1,"inchikey":"RHTNTTODYGNRSP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":161.108444,"smiles":"C(C1=NCCN1)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000085402","spectrum_index":643},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074205-01!17321-77-6","exact_mass":314.155,"inchikey":"WIMWMKZEIBHDTH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.165924,"smiles":"CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13.Cl","spectrum_id":"CCMSLIB00000085403","spectrum_index":644},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148136-01!","exact_mass":436.226,"inchikey":"POPFMWWJOGLOIF-XWCQMRHXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.235443,"smiles":"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","spectrum_id":"CCMSLIB00000085404","spectrum_index":645},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165756-01!fexofenadine","exact_mass":501.288,"inchikey":"RWTNPBWLLIMQHL-GDLZYMKVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.299225,"smiles":"CC(C)(C(=O)O)c1ccc(cc1)[C@H](O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4","spectrum_id":"CCMSLIB00000085405","spectrum_index":646},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304001-01! Cholylglycine","exact_mass":465.309,"inchikey":"WDKPRHOCWKLQPK-ZUHYDKSRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.319611,"smiles":"C[C@H](CCC(=O)NCC(=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]3C[C@H](O)[C@]12C.O","spectrum_id":"CCMSLIB00000085406","spectrum_index":647},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332533-01!82640-04-8","exact_mass":473.166,"inchikey":"BKXVVCILCIUCLG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":474.177246,"smiles":"Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4.Cl","spectrum_id":"CCMSLIB00000085407","spectrum_index":648},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153395-01!GYKI 52466 hydrochloride","exact_mass":293.116,"inchikey":"RUBSCPARMVJNKX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.126465,"smiles":"CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1.Cl","spectrum_id":"CCMSLIB00000085408","spectrum_index":649},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153805-01!Chlorogenic acid hemihydrate6001-76-9","exact_mass":354.095,"inchikey":"CWVRJTMFETXNAD-JUHZACGLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.103149,"smiles":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O","spectrum_id":"CCMSLIB00000085409","spectrum_index":650},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153903-01!Piperlongumine20069-09-4","exact_mass":317.126,"inchikey":"VABYUUZNAVQNPG-BQYQJAHWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.135498,"smiles":"COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC","spectrum_id":"CCMSLIB00000085410","spectrum_index":651},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153959-01!Napelline5008-52-6","exact_mass":359.246,"inchikey":"AZAZKLKDEOMJBJ-BOPAMEKVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.256348,"smiles":"CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]2C[C@H]4C13)[C@@H]5C[C@H](O)[C@H]6C[C@]45[C@H](O)C6=C","spectrum_id":"CCMSLIB00000085411","spectrum_index":652},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069638-01!ADENOSINE5536-17-4","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-KQYNXXCUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.104858,"smiles":"Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O","spectrum_id":"CCMSLIB00000085412","spectrum_index":653},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000863291-01!","exact_mass":704.239,"inchikey":"VHVPQPYKVGDNFY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":705.25,"smiles":"CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c1=O","spectrum_id":"CCMSLIB00000085413","spectrum_index":654},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074091-01!","exact_mass":384.23,"inchikey":"RQZAXGRLVPAYTJ-GQFGMJRRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.240082,"smiles":"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","spectrum_id":"CCMSLIB00000085414","spectrum_index":655},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076296-01!Naftopidil hydrochloride hydrate","exact_mass":392.21,"inchikey":"INIDYCYXDNFBSV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.22052,"smiles":"COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2.O.Cl","spectrum_id":"CCMSLIB00000085415","spectrum_index":656},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146934-01!","exact_mass":530.149,"inchikey":"XMAYWYJOQHXEEK-OZXSUGGESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":531.158813,"smiles":"CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2","spectrum_id":"CCMSLIB00000085416","spectrum_index":657},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165758-01!RISPERIDONE","exact_mass":410.212,"inchikey":"RAPZEAPATHNIPO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.22171,"smiles":"Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45","spectrum_id":"CCMSLIB00000085417","spectrum_index":658},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306441-01!","exact_mass":273.056,"inchikey":"PUXBGTOOZJQSKH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":274.063751,"smiles":"CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc32","spectrum_id":"CCMSLIB00000085418","spectrum_index":659},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154153-01!Perindopril82834-16-0","exact_mass":368.231,"inchikey":"IPVQLZZIHOAWMC-QXKUPLGCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.24115,"smiles":"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","spectrum_id":"CCMSLIB00000085419","spectrum_index":660},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154228-01!PHENETHYLBIGUANIDE HYDROCHLORIDE","exact_mass":205.133,"inchikey":"YSUCWSWKRIOILX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":206.141327,"smiles":"NC(=N)N=C(N)NCCc1ccccc1.Cl","spectrum_id":"CCMSLIB00000085420","spectrum_index":661},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860079-01!L-741,626\"","exact_mass":340.134,"inchikey":"LLBLNMUONVVVPG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.144165,"smiles":"OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4","spectrum_id":"CCMSLIB00000085421","spectrum_index":662},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148144-01!","exact_mass":586.299,"inchikey":"ZTFGOPUOTATSAL-CLJOFRSKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.307922,"smiles":"C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6COC(=O)C6)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000085422","spectrum_index":663},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333092-01!5-Cholesten-3beta-ol-7-one566-28-9","exact_mass":400.334,"inchikey":"YIKKMWSQVKJCOP-ABXCMAEBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.343231,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O","spectrum_id":"CCMSLIB00000085423","spectrum_index":664},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333624-01!Bisphenol A glycerolate dimethacrylate1565-94-2","exact_mass":512.241,"inchikey":"AMFGWXWBFGVCKG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":513.251526,"smiles":"CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2","spectrum_id":"CCMSLIB00000085424","spectrum_index":665},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153145-01!WAY-100635 maleate salt","exact_mass":422.268,"inchikey":"XIGAHNVCEFUYOV-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":423.279358,"smiles":"COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085425","spectrum_index":666},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153191-01!R-(+)-DIOA","exact_mass":398.105,"inchikey":"YAWWQIFONIPBKT-FQEVSTJZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.114838,"smiles":"CCCC[C@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3","spectrum_id":"CCMSLIB00000085426","spectrum_index":667},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076501-01!","exact_mass":402.241,"inchikey":"OHXPGWPVLFPUSM-KLRNGDHRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.250153,"smiles":"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","spectrum_id":"CCMSLIB00000085428","spectrum_index":668},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077315-01!","exact_mass":287.152,"inchikey":"NNYBQONXHNTVIJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.161407,"smiles":"CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12","spectrum_id":"CCMSLIB00000085429","spectrum_index":669},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077323-01!51333-22-3","exact_mass":430.236,"inchikey":"VOVIALXJUBGFJZ-KWVAZRHASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":431.246094,"smiles":"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","spectrum_id":"CCMSLIB00000085430","spectrum_index":670},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148106-01!DEXAMETHASONE 21-ACETATE","exact_mass":434.21,"inchikey":"AKUJBENLRBOFTD-RPRRAYFGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.221252,"smiles":"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","spectrum_id":"CCMSLIB00000085431","spectrum_index":671},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148121-01!","exact_mass":153.043,"inchikey":"WUBBRNOQWQTFEX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.050644,"smiles":"Nc1ccc(C(=O)O)c(O)c1","spectrum_id":"CCMSLIB00000085432","spectrum_index":672},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148185-01!","exact_mass":341.199,"inchikey":"XWIHRGFIPXWGEF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.209991,"smiles":"CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2.Cl","spectrum_id":"CCMSLIB00000085433","spectrum_index":673},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148406-01!","exact_mass":255.174,"inchikey":"FSSICIQKZGUEAE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.183105,"smiles":"CN(C)CCN(Cc1ccccc1)c2ccccn2.Cl","spectrum_id":"CCMSLIB00000085434","spectrum_index":674},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148665-01!94-20-2","exact_mass":276.034,"inchikey":"RKWGIWYCVPQPMF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.042908,"smiles":"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1","spectrum_id":"CCMSLIB00000085435","spectrum_index":675},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860069-01!(+/-)-DOI hydrochloride","exact_mass":321.023,"inchikey":"QVFDMWGKHUFODK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.034454,"smiles":"COc1cc(CC(C)N)c(OC)cc1I.Cl","spectrum_id":"CCMSLIB00000085436","spectrum_index":676},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304003-01!DEPO-MEDROL","exact_mass":416.22,"inchikey":"PLBHSZGDDKCEHR-LFYFAGGJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.230377,"smiles":"C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14","spectrum_id":"CCMSLIB00000085437","spectrum_index":677},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153330-01!SNC80156727-74-1","exact_mass":449.304,"inchikey":"KQWVAUSXZDRQPZ-QNWUEUMSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":450.315613,"smiles":"CCN(CC)C(=O)c1ccc(cc1)C(N2C[C@H](C)N(CC=C)C[C@H]2C)c3cccc(OC)c3","spectrum_id":"CCMSLIB00000085438","spectrum_index":678},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153352-01!(-)-MK-801 hydrogen maleate77086-19-2","exact_mass":221.12,"inchikey":"QLTXKCWMEZIHBJ-FWHYOZOBSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.131378,"smiles":"C[C@]1(N[C@H]2Cc3ccccc31)c4ccccc24.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085439","spectrum_index":679},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153357-01!p-MPPF dihydrochloride","exact_mass":434.212,"inchikey":"GVYSWXGRZNWYOF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.224213,"smiles":"COc1ccccc1N2CCN(CCN(C(=O)c3ccc(F)cc3)c4ccccn4)CC2.Cl","spectrum_id":"CCMSLIB00000085440","spectrum_index":680},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153393-01!(+/-)-PD 128,907 hydrochloride123594-64-9\"","exact_mass":249.136,"inchikey":"DCFXOTRONMKUJB-QMDUSEKHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.146622,"smiles":"CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23.Cl","spectrum_id":"CCMSLIB00000085441","spectrum_index":681},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153404-01!IC 261","exact_mass":311.116,"inchikey":"JBJYTZXCZDNOJW-RAXLEYEMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":312.126312,"smiles":"COc1cc(OC)c(/C=C/2\\C(=O)Nc3ccccc23)c(OC)c1","spectrum_id":"CCMSLIB00000085442","spectrum_index":682},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154032-01!Doxycycline hyclate10592-13-9","exact_mass":444.153,"inchikey":"AODBYCGEEBKAJQ-FWCHDUQBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.164276,"smiles":"C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(=C(O)C3(O)C(=C2C(=O)c4c(O)cccc14)O)C(=O)N.Cl","spectrum_id":"CCMSLIB00000085443","spectrum_index":683},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207118-01!Pheniramine maleate salt132-20-7","exact_mass":240.163,"inchikey":"SSOXZAQUVINQSA-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.172195,"smiles":"CN(C)CCC(c1ccccc1)c2ccccn2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085444","spectrum_index":684},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860061-01!SKF-89976A","exact_mass":335.189,"inchikey":"SNGGBKYQZVAQKA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.201721,"smiles":"OC(=O)C1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1.Cl","spectrum_id":"CCMSLIB00000085445","spectrum_index":685},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862194-01!R(+)-6-Bromo-APB hydrobromide","exact_mass":373.068,"inchikey":"CTAUBYSSTAODOD-PKLMIRHRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.080139,"smiles":"Oc1cc2[C@H](CN(CC=C)CCc2c(Br)c1O)c3ccccc3.Br","spectrum_id":"CCMSLIB00000085446","spectrum_index":686},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001032114-01!","exact_mass":274.087,"inchikey":"PMHFLBQRALFMRT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.097992,"smiles":"NNC(=O)CP(=O)(c1ccccc1)c2ccccc2","spectrum_id":"CCMSLIB00000085447","spectrum_index":687},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153156-01!alpha-Methylserotonin maleate salt304-52-9","exact_mass":190.111,"inchikey":"YQNHFSXRABPJLP-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.120071,"smiles":"CC(N)Cc1c[nH]c2ccc(O)cc12.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085448","spectrum_index":688},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153336-01!1,3-Dipropyl-8-(p-sulfophenyl)xanthine\"","exact_mass":392.115,"inchikey":"IWALGNIFYOBRKC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.127136,"smiles":"CCCn1c(=O)n(CCC)c2[nH]c(nc2c1=O)c3ccc(cc3)S(=O)(=O)O","spectrum_id":"CCMSLIB00000085449","spectrum_index":689},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153475-01!SU 6656","exact_mass":371.13,"inchikey":"LOGJQOUIVKBFGH-YBEGLDIGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.142456,"smiles":"CN(C)S(=O)(=O)c1ccc2NC(=O)/C(=C\\c3cc4CCCCc4[nH]3)/c2c1","spectrum_id":"CCMSLIB00000085450","spectrum_index":690},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154017-01!","exact_mass":309.194,"inchikey":"VWPOSFSPZNDTMJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.206543,"smiles":"CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12","spectrum_id":"CCMSLIB00000085451","spectrum_index":691},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207126-01!Timolol maleate salt26921-17-5","exact_mass":316.157,"inchikey":"WLRMANUAADYWEA-NWASOUNVSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.16925,"smiles":"CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085452","spectrum_index":692},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222280-01!980-71-2","exact_mass":318.073,"inchikey":"SRGKFVAASLQVBO-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.084808,"smiles":"CN(C)CCC(c1ccc(Br)cc1)c2ccccn2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085453","spectrum_index":693},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074184-01!Phenergan58-33-3","exact_mass":284.135,"inchikey":"XXPDBLUZJRXNNZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.147339,"smiles":"CC(CN1c2ccccc2Sc3ccccc13)N(C)C.Cl","spectrum_id":"CCMSLIB00000085454","spectrum_index":694},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304028-01!","exact_mass":353.022,"inchikey":"MNIPYSSQXLZQLJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.034363,"smiles":"OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl","spectrum_id":"CCMSLIB00000085455","spectrum_index":695},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332640-01!Thiamphenicol15318-45-3","exact_mass":355.005,"inchikey":"OTVAEFIXJLOWRX-NXEZZACHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.015869,"smiles":"CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl","spectrum_id":"CCMSLIB00000085456","spectrum_index":696},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001401372-01!9-AMINO-1,2,3,4-TETRAHYDROACRIDINE HYDROCHLORIDE\"","exact_mass":198.116,"inchikey":"ZUFVXZVXEJHHBN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.126907,"smiles":"Nc1c2CCCCc2nc3ccccc13.Cl","spectrum_id":"CCMSLIB00000085457","spectrum_index":697},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154106-01!ISRADIPINE","exact_mass":371.148,"inchikey":"MSKAFRMBWXTPHY-NBVRZTHBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.15918,"smiles":"CO/C(=C\\1/C(C(=C(C)N=C1C)C(=O)OC(C)C)c2cccc3nonc23)/O","spectrum_id":"CCMSLIB00000085458","spectrum_index":698},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222273-01!","exact_mass":309.209,"inchikey":"AVZIYZHXZAYGJS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.222321,"smiles":"OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085459","spectrum_index":699},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695961-01!104015-29-4","exact_mass":218.142,"inchikey":"PBZRRADJWNBPNY-XDRMOJKASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.152298,"smiles":"CN1CC[C@]2(C)[C@H]1N(C)c3ccc(O)cc32.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000085460","spectrum_index":700},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069476-01!1-(2-PYRIMIDYL)PIPERAZINE DIHYDROCHLORIDE","exact_mass":164.106,"inchikey":"NWJLHLTVRVTJGR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.116196,"smiles":"C1CN(CCN1)c2ncccn2.Cl","spectrum_id":"CCMSLIB00000085461","spectrum_index":701},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076149-01!","exact_mass":284.178,"inchikey":"BCWWDWHFBMPLFQ-VXNCWWDNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.188873,"smiles":"COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1","spectrum_id":"CCMSLIB00000085462","spectrum_index":702},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148655-01!","exact_mass":339.147,"inchikey":"UOTMYNBWXDUBNX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.160797,"smiles":"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl","spectrum_id":"CCMSLIB00000085463","spectrum_index":703},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001183714-01!Clindamycin","exact_mass":424.18,"inchikey":"KDLRVYVGXIQJDK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.19339,"smiles":"CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O","spectrum_id":"CCMSLIB00000085464","spectrum_index":704},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001401381-01!Benzeneacetic acid, Alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1Alpha,2 ,4 ,5Alpha,7 )]- [CAS]\"","exact_mass":303.147,"inchikey":"UXOOBDDSNJVVBU-OVVHIRCMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.159149,"smiles":"CN1[C@H]2CC(C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4.O.Br","spectrum_id":"CCMSLIB00000085465","spectrum_index":705},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153368-01!MELPHALAN","exact_mass":304.075,"inchikey":"SGDBTWWWUNNDEQ-LBPRGKRZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.085907,"smiles":"N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O","spectrum_id":"CCMSLIB00000085466","spectrum_index":706},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153425-01!Trifluperidol hydrochloride2062-77-3","exact_mass":409.167,"inchikey":"VYGQXRZAHIZHQV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.182281,"smiles":"OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F.Cl","spectrum_id":"CCMSLIB00000085467","spectrum_index":707},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153949-01!Delsoline509-18-2","exact_mass":467.288,"inchikey":"JVBLTQQBEQQLEV-YAEAOFIFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.303558,"smiles":"CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@](O)(C[C@@H]5OC)[C@@]6(O)[C@@H](OC)[C@@H]32)C16","spectrum_id":"CCMSLIB00000085468","spectrum_index":708},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028860-01!4-PREGNEN-20ALPHA-OL-3-ONE","exact_mass":316.24,"inchikey":"RWBRUCCWZPSBFC-RXRZZTMXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.253052,"smiles":"C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000085469","spectrum_index":709},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859977-01!(+/-)-CGP-12177A","exact_mass":279.158,"inchikey":"YQVFCYCTITZLSX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.17041,"smiles":"CC(C)(C)NCC(O)COc1cccc2[nH]c(O)nc12.Cl","spectrum_id":"CCMSLIB00000085470","spectrum_index":710},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056756-01!","exact_mass":179.131,"inchikey":"NFEIBWMZVIVJLQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.142151,"smiles":"CC(N)COc1c(C)cccc1C.Cl","spectrum_id":"CCMSLIB00000085471","spectrum_index":711},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001077289-01!2-(2,2-DICYCLOHEXYLETHYL)PIPERIDINE 2-BUTENEDIOATE\"","exact_mass":277.277,"inchikey":"JDZOTSLZMQDFLG-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.291229,"smiles":"C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085472","spectrum_index":712},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165696-01!citalopram","exact_mass":324.164,"inchikey":"WSEQXVZVJXJVFP-HXUWFJFHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.177063,"smiles":"CN(C)CCC[C@@]1(OCc2cc(C#N)ccc21)c3ccc(F)cc3","spectrum_id":"CCMSLIB00000085473","spectrum_index":713},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153340-01!N-Allyl-(+/-)-SKF-38393 hydrobromide104422-04-0","exact_mass":295.157,"inchikey":"JWQRAXTWDYUBFI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.169281,"smiles":"Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O.Br","spectrum_id":"CCMSLIB00000085474","spectrum_index":714},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154101-01!Deptropine citrate2169-75-7","exact_mass":333.209,"inchikey":"CHQGYMXXKZPWOI-IIPFOPBBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.221985,"smiles":"CN1[C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5ccccc35.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085475","spectrum_index":715},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207117-01!2-Hydroxy-3-isopropyl-6-methylbenzoic acid548-51-6","exact_mass":194.094,"inchikey":"FNWNGQGTFICQJU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":195.104507,"smiles":"CC(C)c1ccc(C)c(C(=O)O)c1O","spectrum_id":"CCMSLIB00000085476","spectrum_index":716},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153168-01!(S)-()-3-(3-Hydroxyphenyl)-N-propylpiperidine hydrochloride","exact_mass":219.162,"inchikey":"NRHUDETYKUBQJT-BTQNPOSSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.174103,"smiles":"CCCN1CCC[C@H](C1)c2cccc(O)c2.Cl","spectrum_id":"CCMSLIB00000085477","spectrum_index":717},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154099-01!Talampicillin hydrochloride39878-70-1","exact_mass":481.131,"inchikey":"PAZSYTCTHYSIAO-WVFSJLEKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":482.145081,"smiles":"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45.Cl","spectrum_id":"CCMSLIB00000085478","spectrum_index":718},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002172459-01!L-165,04179558-09-1\"","exact_mass":402.168,"inchikey":"HBBVCKCCQCQCTJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":403.182709,"smiles":"CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(=O)O)cc2)C(=O)C","spectrum_id":"CCMSLIB00000085479","spectrum_index":719},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207162-01!Hydroquinidine hydrochloride1476-98-8","exact_mass":326.199,"inchikey":"MULXTQKDWYBJMO-KYNMMFKBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.212067,"smiles":"CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34.Cl","spectrum_id":"CCMSLIB00000085480","spectrum_index":720},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207275-01!","exact_mass":238.084,"inchikey":"YTFVRYKNXDADBI-SNAWJCMRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.095383,"smiles":"COc1cc(/C=C/C(=O)O)cc(OC)c1OC","spectrum_id":"CCMSLIB00000085481","spectrum_index":721},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076548-01!","exact_mass":494.212,"inchikey":"BOBLHFUVNSFZPJ-JOYXJVLSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":495.22702,"smiles":"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(OC(=O)C)C(=O)COC(=O)C","spectrum_id":"CCMSLIB00000085482","spectrum_index":722},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056761-01!","exact_mass":192.126,"inchikey":"DDMVHGULHRJOEC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":193.137405,"smiles":"COc1ccccc1N2CCNCC2.Cl","spectrum_id":"CCMSLIB00000085484","spectrum_index":723},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076142-01!","exact_mass":360.194,"inchikey":"MFYSYFVPBJMHGN-ZPOLXVRWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.207153,"smiles":"C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO","spectrum_id":"CCMSLIB00000085485","spectrum_index":724},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001331704-01!BENZOCAINE94-09-7","exact_mass":165.079,"inchikey":"BLFLLBZGZJTVJG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.090225,"smiles":"CCOC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00000085486","spectrum_index":725},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154124-01!Piperacetazine3819-00-9","exact_mass":410.203,"inchikey":"BTFMCMVEUCGQDX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":411.218842,"smiles":"CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1","spectrum_id":"CCMSLIB00000085487","spectrum_index":726},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154149-01!Ranolazine dihydrochloride95635-55-5","exact_mass":427.247,"inchikey":"XKLMZUWKNUAPSZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.26297,"smiles":"COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2","spectrum_id":"CCMSLIB00000085488","spectrum_index":727},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055354-01!","exact_mass":253.052,"inchikey":"JLKIGFTWXXRPMT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.064377,"smiles":"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1","spectrum_id":"CCMSLIB00000085489","spectrum_index":728},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859889-01!Caffeic acid phenethyl ester","exact_mass":284.105,"inchikey":"SWUARLUWKZWEBQ-VQHVLOKHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.117218,"smiles":"Oc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1O","spectrum_id":"CCMSLIB00000085490","spectrum_index":729},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076155-01!6ALPHA-METHYL-11BETA-HYDROXYPROGESTERONE","exact_mass":344.235,"inchikey":"GZENKSODFLBBHQ-ILSZZQPISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.24939,"smiles":"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","spectrum_id":"CCMSLIB00000085491","spectrum_index":730},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860013-01!5-(N,N-Dimethyl)amiloride hydrochloride\"","exact_mass":257.079,"inchikey":"IIUPTHVVXMBJMQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.092102,"smiles":"CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N.Cl","spectrum_id":"CCMSLIB00000085492","spectrum_index":731},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153186-01!ICI 204,448 hydrochloride121264-04-8\"","exact_mass":464.127,"inchikey":"FNDGLVOYAQNQPE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":465.142578,"smiles":"CN(C(CN1CCCC1)c2cccc(OCC(=O)O)c2)C(=O)Cc3ccc(Cl)c(Cl)c3.Cl","spectrum_id":"CCMSLIB00000085493","spectrum_index":732},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207021-01!Sinomenine115-53-7","exact_mass":329.163,"inchikey":"HGAHHAKJRLLQJL-VUIDNZEBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.176178,"smiles":"COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O.C(Cl)(Cl)Cl","spectrum_id":"CCMSLIB00000085494","spectrum_index":733},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207171-01!Quinidine gluconate salt7054-25-3","exact_mass":324.184,"inchikey":"XHKUDCCTVQUHJQ-VJAUXQICSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.196533,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OCC(C(C(C(C(O)=O)O)O)O)O","spectrum_id":"CCMSLIB00000085495","spectrum_index":734},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154050-01!Digoxigenin1672-46-4","exact_mass":390.241,"inchikey":"SHIBSTMRCDJXLN-KCZCNTNESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.254333,"smiles":"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","spectrum_id":"CCMSLIB00000085497","spectrum_index":735},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028607-01!","exact_mass":314.155,"inchikey":"BDIJPBVLZALCFW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.168396,"smiles":"CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.Cl","spectrum_id":"CCMSLIB00000085498","spectrum_index":736},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074210-01!Protriptyline","exact_mass":263.167,"inchikey":"OGQDIIKRQRZXJH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":264.180817,"smiles":"CNCCCC1c2ccccc2C=Cc3ccccc13.Cl","spectrum_id":"CCMSLIB00000085499","spectrum_index":737},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076300-01!17ALPHA-HYDROXYPROGESTERONE","exact_mass":330.219,"inchikey":"DBPWSSGDRRHUNT-CEGNMAFCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":331.232849,"smiles":"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C","spectrum_id":"CCMSLIB00000085500","spectrum_index":738},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076496-01!ENROFLOXACIN","exact_mass":359.165,"inchikey":"SPFYMRJSYKOXGV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.178802,"smiles":"CCN1CCN(CC1)c2cc3n(cc(C(=O)O)c(=O)c3cc2F)C4CC4","spectrum_id":"CCMSLIB00000085501","spectrum_index":739},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148590-01!","exact_mass":429.252,"inchikey":"PLGQWYOULXPJRE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.267456,"smiles":"CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2.Cl","spectrum_id":"CCMSLIB00000085502","spectrum_index":740},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148658-01!","exact_mass":301.241,"inchikey":"QDWJJTJNXAKQKD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.255371,"smiles":"OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085503","spectrum_index":741},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153312-01!(-)-cis-(1S,2R)-U-50488 tartrate\"","exact_mass":368.142,"inchikey":"DMBKHRMAGYYBJM-CJRXIRLBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.157349,"smiles":"CN([C@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085504","spectrum_index":742},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028828-01!","exact_mass":322.178,"inchikey":"DWTTZBARDOXEAM-TYZXPVIJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.190735,"smiles":"CC1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1","spectrum_id":"CCMSLIB00000085505","spectrum_index":743},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148635-01!Pronestyl","exact_mass":235.168,"inchikey":"ABTXGJFUQRCPNH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.179382,"smiles":"CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl","spectrum_id":"CCMSLIB00000085506","spectrum_index":744},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859968-01!(+/-)-8-Hydroxy-2-(dipropylamino)tetralin hydrobromide","exact_mass":247.194,"inchikey":"BATPBOZTBNNDLN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.207077,"smiles":"CCCN(CCC)C1CCc2cccc(O)c2C1.Br","spectrum_id":"CCMSLIB00000085507","spectrum_index":745},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076313-01!19774-82-4","exact_mass":645.024,"inchikey":"ITPDYQOUSLNIHG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.041626,"smiles":"CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3.Cl","spectrum_id":"CCMSLIB00000085508","spectrum_index":746},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153844-01!Terconazole67915-31-5","exact_mass":531.18,"inchikey":"BLSQLHNBWJLIBQ-OZXSUGGESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":532.198914,"smiles":"CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2","spectrum_id":"CCMSLIB00000085509","spectrum_index":747},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154230-01!Aztreonam78110-38-0","exact_mass":435.052,"inchikey":"WZPBZJONDBGPKJ-FSPLSTOPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":436.066162,"smiles":"C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O","spectrum_id":"CCMSLIB00000085510","spectrum_index":748},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222278-01!77086-19-2","exact_mass":221.12,"inchikey":"QLTXKCWMEZIHBJ-PJGJYSAQSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.13356,"smiles":"C[C@@]1(N[C@@H]2Cc3ccccc31)c4ccccc24.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085511","spectrum_index":749},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153480-01!Ro 41-0960","exact_mass":277.039,"inchikey":"RQPAUNZYTYHKHA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.050262,"smiles":"Oc1cc(cc([N+](=O)[O-])c1O)C(=O)c2ccccc2F","spectrum_id":"CCMSLIB00000085512","spectrum_index":750},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076686-01!Tizanidine hydrochloride64461-82-1","exact_mass":253.019,"inchikey":"ZWUKMNZJRDGCTQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.03093,"smiles":"Clc1ccc2nsnc2c1NC3=NCCN3.Cl","spectrum_id":"CCMSLIB00000085513","spectrum_index":751},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069543-01!BROMOCRIPTINE MESYLATE","exact_mass":653.221,"inchikey":"NOJMTMIRQRDZMT-JGYCFGIMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":654.239868,"smiles":"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085514","spectrum_index":752},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001074335-01!(3,5-dimethyl-1-adamantyl)amine nitrate\"","exact_mass":179.167,"inchikey":"YZQFRDLXENSKCA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.179108,"smiles":"CC1(CC2CC3(C)C1)CC(N)(C2)C3.O[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085515","spectrum_index":753},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074893-01!SU 9516","exact_mass":241.085,"inchikey":"QNUKRWAIZMBVCU-WCIBSUBMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.098099,"smiles":"COc1ccc2NC(=O)/C(=C\\c3c[nH]cn3)/c2c1","spectrum_id":"CCMSLIB00000085516","spectrum_index":754},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076107-01!","exact_mass":336.205,"inchikey":"KTUFKADDDORSSI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.220581,"smiles":"CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C.Cl","spectrum_id":"CCMSLIB00000085517","spectrum_index":755},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076684-01!","exact_mass":452.268,"inchikey":"FAEKWTJYAYMJKF-QHCPKHFHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.28595,"smiles":"CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O","spectrum_id":"CCMSLIB00000085518","spectrum_index":756},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153163-01!6-Methyl-2-(phenylethynyl)pyridine","exact_mass":193.089,"inchikey":"PKDHDJBNEKXCBI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.102142,"smiles":"Cc1cccc(C#Cc2ccccc2)n1.Cl","spectrum_id":"CCMSLIB00000085519","spectrum_index":757},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153901-01!Ajmaline4360-12-7","exact_mass":326.199,"inchikey":"CJDRUOGAGYHKKD-FCXWBZPOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.215118,"smiles":"CC[C@@H]1[C@@H](O)N2[C@@H]3CC45[C@H](O)C3C1C[C@H]2[C@@H]5N(C)c6ccccc64","spectrum_id":"CCMSLIB00000085520","spectrum_index":758},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172469-01!SB-206553 hydrochloride158942-04-2","exact_mass":292.132,"inchikey":"NXGFRKQJHLVHIT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":293.146484,"smiles":"Cn1ccc2cc3N(CCc3cc12)C(=O)Nc4cccnc4.O.Cl","spectrum_id":"CCMSLIB00000085521","spectrum_index":759},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401452-01!duloxetine hydrochloride","exact_mass":297.119,"inchikey":"BFFSMCNJSOPUAY-LMOVPXPDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.131866,"smiles":"CNCC[C@H](Oc1cccc2ccccc12)c3cccs3.Cl","spectrum_id":"CCMSLIB00000085522","spectrum_index":760},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074298-01!N-benzyl-7H-purin-6-amine1214-39-7","exact_mass":225.101,"inchikey":"NWBJYWHLCVSVIJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.11467,"smiles":"C(Nc1[nH]cnc2ncnc12)c3ccccc3","spectrum_id":"CCMSLIB00000085523","spectrum_index":761},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146912-01!","exact_mass":275.152,"inchikey":"HJORMJIFDVBMOB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.16571,"smiles":"COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3","spectrum_id":"CCMSLIB00000085524","spectrum_index":762},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001201776-01!4-Chloro-N-(2,6-dimethyl-piperidin-1-yl)-3-sulfamoyl-benzamide\"","exact_mass":345.091,"inchikey":"LBXHRAWDUMTPSE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.106842,"smiles":"CC1CCCC(C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N","spectrum_id":"CCMSLIB00000085525","spectrum_index":763},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304027-01!32004-68-5","exact_mass":356.088,"inchikey":"MLKXDPUZXIRXEP-RQZCQDPDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.103302,"smiles":"CC/1=C(CC(=O)O)c2cc(F)ccc2\\C1=C\\c3ccc(cc3)S(=O)C","spectrum_id":"CCMSLIB00000085526","spectrum_index":764},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332568-01!Pro-Amatine3092-17-9","exact_mass":254.127,"inchikey":"MGCQZNBCJBRZDT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.138824,"smiles":"COc1ccc(OC)c(c1)C(O)CNC(=O)CN.Cl","spectrum_id":"CCMSLIB00000085527","spectrum_index":765},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695932-01!","exact_mass":440.132,"inchikey":"AMOGMTLMADGEOQ-CFTQXCTRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":441.14682,"smiles":"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","spectrum_id":"CCMSLIB00000085528","spectrum_index":766},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332590-01!Melengestrol acetate2919-66-6","exact_mass":396.23,"inchikey":"UDKABVSQKJNZBH-DWNQPYOZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.246765,"smiles":"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","spectrum_id":"CCMSLIB00000085529","spectrum_index":767},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001401422-01!3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [CAS]\"","exact_mass":268.066,"inchikey":"HJMQDJPMQIHLPB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.078918,"smiles":"COc1cc(ccc1OC(F)F)c2ccc(O)nn2","spectrum_id":"CCMSLIB00000085530","spectrum_index":768},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000881142-01!Rocornal","exact_mass":205.133,"inchikey":"GSNOZLZNQMLSKJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":206.145325,"smiles":"CCN(CC)c1cc(C)nc2ncnn12","spectrum_id":"CCMSLIB00000085531","spectrum_index":769},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076082-01!Chlorprothixene hydrochloride","exact_mass":315.085,"inchikey":"YWKRLOSRDGPEJR-KIUKIJHYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.100433,"smiles":"CN(C)CC/C=C\\1/c2ccccc2Sc3ccc(Cl)cc13.Cl","spectrum_id":"CCMSLIB00000085532","spectrum_index":770},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401391-01!Fluvoxamine","exact_mass":318.156,"inchikey":"LFMYNZPAVPMEGP-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.171997,"smiles":"COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085533","spectrum_index":771},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153160-01!DM 235","exact_mass":246.137,"inchikey":"DGOWDUFJCINDGI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.149246,"smiles":"CCC(=O)N1CCN(CC1)C(=O)c2ccccc2","spectrum_id":"CCMSLIB00000085534","spectrum_index":772},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153171-01!Sulindac sulfone59864-04-9","exact_mass":372.083,"inchikey":"MVGSNCBCUWPVDA-RQZCQDPDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.096985,"smiles":"CC/1=C(CC(=O)O)c2cc(F)ccc2\\C1=C\\c3ccc(cc3)S(=O)(=O)C","spectrum_id":"CCMSLIB00000085535","spectrum_index":773},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153238-01!Nimustine hydrochloride42471-28-3","exact_mass":272.079,"inchikey":"KPMKNHGAPDCYLP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.091156,"smiles":"Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1.Cl","spectrum_id":"CCMSLIB00000085536","spectrum_index":774},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153823-01!Metrizamide31112-62-6","exact_mass":788.854,"inchikey":"BAQCROVBDNBEEB-UBYUBLNFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":789.876038,"smiles":"CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I","spectrum_id":"CCMSLIB00000085537","spectrum_index":775},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153892-01!Bicuculline (+)485-49-4","exact_mass":367.106,"inchikey":"IYGYMKDQCDOMRE-ZWKOTPCHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":368.121307,"smiles":"CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45","spectrum_id":"CCMSLIB00000085538","spectrum_index":776},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069446-01!COUMESTROL","exact_mass":268.037,"inchikey":"ZZIALNLLNHEQPJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.049896,"smiles":"Oc1ccc2c(c1)oc3c2c(=O)oc4cc(O)ccc34","spectrum_id":"CCMSLIB00000085539","spectrum_index":777},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860017-01!5-(N-Ethyl-N-isopropyl)amiloride","exact_mass":299.126,"inchikey":"QDERNBXNXJCIQK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.140289,"smiles":"CCN(C(C)C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N","spectrum_id":"CCMSLIB00000085540","spectrum_index":778},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153977-01!Ergocryptine-alpha511-09-1","exact_mass":575.311,"inchikey":"YDOTUXAWKBPQJW-NSLWYYNWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.330322,"smiles":"CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C","spectrum_id":"CCMSLIB00000085541","spectrum_index":779},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172470-01!SKF-86466 hydrochloride","exact_mass":195.081,"inchikey":"JKQKVNMNAIFCFS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":196.093643,"smiles":"CN1CCc2cccc(Cl)c2CC1.Cl","spectrum_id":"CCMSLIB00000085542","spectrum_index":780},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401378-01!NELFINAVIR MESYLATE","exact_mass":567.313,"inchikey":"NQHXCOAXSHGTIA-SKXNDZRYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.331726,"smiles":"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.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085543","spectrum_index":781},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401440-01!VALACICLOVIR HYDROCHLORIDE","exact_mass":324.155,"inchikey":"ZCDDBUOENGJMLV-QRPNPIFTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.167633,"smiles":"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(N)nc12.Cl","spectrum_id":"CCMSLIB00000085544","spectrum_index":782},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154012-01!Bucladesine sodium salt16980-89-5","exact_mass":469.136,"inchikey":"ASUSWJVFSJFICF-SNZQVKEJSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.152496,"smiles":"CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4OP(=O)([O-])OC[C@H]4[C@H]3OC(=O)CCC.O.[Na+]","spectrum_id":"CCMSLIB00000085545","spectrum_index":783},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028523-01!LABOTEST-BB LT00847526","exact_mass":413.147,"inchikey":"MFLVZFXCSKVCSH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":414.164581,"smiles":"COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5c(OC)c34.Cl","spectrum_id":"CCMSLIB00000085546","spectrum_index":784},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201787-01!Giparmen","exact_mass":214.063,"inchikey":"NTNZDKLXIBVSQQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.074966,"smiles":"Cc1cc(=O)oc2cc(OCC#C)ccc12","spectrum_id":"CCMSLIB00000085547","spectrum_index":785},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240214-01!2-(3-Chloro-2-methyl-phenylamino)-nicotinic acid","exact_mass":262.051,"inchikey":"CLOMYZFHNHFSIQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.065216,"smiles":"Cc1c(Cl)cccc1Nc2ncccc2C(=O)O","spectrum_id":"CCMSLIB00000085548","spectrum_index":786},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401438-01!FORMOTEROL FUMARATE DIHYDRATE","exact_mass":344.174,"inchikey":"AXAGNMKWGBWLMO-GQMFVQBYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.188782,"smiles":"COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1.O.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000085549","spectrum_index":787},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153904-01!Hydrocotarnine hydrobromide5985-00-2","exact_mass":221.105,"inchikey":"VMLDPXIOBIJNAW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.117966,"smiles":"COc1c2OCOc2cc3CCN(C)Cc13.Br","spectrum_id":"CCMSLIB00000085550","spectrum_index":788},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154000-01!Hexylcaine hydrochloride532-76-3","exact_mass":261.173,"inchikey":"MTFCPNHRBINLRQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.186737,"smiles":"CC(CNC1CCCCC1)OC(=O)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000085551","spectrum_index":789},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074115-01!","exact_mass":429.267,"inchikey":"VKHAHZOOUSRJNA-GCNJZUOMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":430.284637,"smiles":"CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@@]21C)c5ccc(cc5)N(C)C","spectrum_id":"CCMSLIB00000085552","spectrum_index":790},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306433-01!","exact_mass":354.194,"inchikey":"PIPZGJSEDRMUAW-ZKKXXTDSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.209564,"smiles":"COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.Cl","spectrum_id":"CCMSLIB00000085553","spectrum_index":791},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332539-01!CYCLOPENTOLATE HYDROCHLORIDE","exact_mass":291.183,"inchikey":"RHKZVMUBMXGOLL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.198608,"smiles":"CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2.Cl","spectrum_id":"CCMSLIB00000085554","spectrum_index":792},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153778-01!Zoxazolamine61-80-3","exact_mass":168.009,"inchikey":"YGCODSQDUUUKIV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":169.020706,"smiles":"Nc1nc2cc(Cl)ccc2o1","spectrum_id":"CCMSLIB00000085555","spectrum_index":793},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154257-01!Diperodon hydrochloride537-12-2","exact_mass":397.2,"inchikey":"OWULVAZDMWJBLB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":398.217926,"smiles":"O=C(Nc1ccccc1)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3.Cl","spectrum_id":"CCMSLIB00000085556","spectrum_index":794},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207023-01!Kinetin-9-riboside4338-47-0","exact_mass":347.123,"inchikey":"CAGLGYNQQSIUGX-SDBHATRESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.13736,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23","spectrum_id":"CCMSLIB00000085557","spectrum_index":795},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153860-01!Trolox53188-07-1","exact_mass":250.121,"inchikey":"GLEVLJDDWXEYCO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":251.132507,"smiles":"Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O","spectrum_id":"CCMSLIB00000085558","spectrum_index":796},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028713-01!DEFEROXAMINE MESYLATE","exact_mass":560.353,"inchikey":"IDDIJAWJANBQLJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":561.371399,"smiles":"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085559","spectrum_index":797},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401363-01!Ropivacaine hydrochloride","exact_mass":274.204,"inchikey":"NDNSIBYYUOEUSV-RSAXXLAASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.218628,"smiles":"CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C.Cl","spectrum_id":"CCMSLIB00000085560","spectrum_index":798},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153346-01!Metrazoline","exact_mass":186.116,"inchikey":"QDUUQIGHAAEJDO-UHDJGPCESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":187.127975,"smiles":"Cc1ccccc1/C=C/C2=NCCN2.OC(=O)C(=O)O","spectrum_id":"CCMSLIB00000085561","spectrum_index":799},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153479-01!N6-(2-Phenylethyl)adenosine","exact_mass":371.159,"inchikey":"LGZYEDZSPHLISU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.174561,"smiles":"OCC1OC(C(O)C1O)n2cnc3c(NCCc4ccccc4)ncnc23","spectrum_id":"CCMSLIB00000085562","spectrum_index":800},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154056-01!Dioxybenzone131-53-3","exact_mass":244.074,"inchikey":"MEZZCSHVIGVWFI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.085617,"smiles":"COc1ccc(C(=O)c2ccccc2O)c(O)c1","spectrum_id":"CCMSLIB00000085563","spectrum_index":801},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002172448-01!LY-367,265\"","exact_mass":452.168,"inchikey":"BJIPVHLRWSDKOS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.185577,"smiles":"Fc1ccc2c(c[nH]c2c1)C3=CCN(CCN4c5cccc6CCCN(c56)S4(=O)=O)CC3","spectrum_id":"CCMSLIB00000085564","spectrum_index":802},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000697593-01!formononetin485-72-3","exact_mass":268.074,"inchikey":"HKQYGTCOTHHOMP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.086273,"smiles":"COc1ccc(cc1)c2coc3cc(O)ccc3c2=O","spectrum_id":"CCMSLIB00000085565","spectrum_index":803},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154064-01!Xamoterol hemifumarate73210-73-8","exact_mass":339.179,"inchikey":"LVVMVDRJXOBQNA-WLHGVMLRSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.193848,"smiles":"OC(CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2.[O-]C(=O)/C=C/C(=O)[O-]","spectrum_id":"CCMSLIB00000085566","spectrum_index":804},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153408-01!TYRPHOSTIN AG 538","exact_mass":297.064,"inchikey":"CANOJKGQDCJDOX-VZUCSPMQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.076416,"smiles":"Oc1ccc(/C=C(\\C#N)/C(=O)c2ccc(O)c(O)c2)cc1O","spectrum_id":"CCMSLIB00000085567","spectrum_index":805},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860001-01!(+/-)-PPHT hydrochloride","exact_mass":309.209,"inchikey":"XWLCIDLCEZAOEY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.224091,"smiles":"CCCN(CCc1ccccc1)C2CCc3c(O)cccc3C2.Cl","spectrum_id":"CCMSLIB00000085568","spectrum_index":806},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076116-01!","exact_mass":299.189,"inchikey":"CLJHABUMMDMAFA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.203064,"smiles":"CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2.Cl","spectrum_id":"CCMSLIB00000085569","spectrum_index":807},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077301-01!Terasin","exact_mass":387.191,"inchikey":"IWSWDOUXSCRCKW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.20636,"smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4.Cl","spectrum_id":"CCMSLIB00000085570","spectrum_index":808},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148265-01!","exact_mass":364.109,"inchikey":"MAEIEVLCKWDQJH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.123291,"smiles":"CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O","spectrum_id":"CCMSLIB00000085571","spectrum_index":809},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001213113-01!10-(1-Methyl-piperidin-3-ylmethyl)-10H-phenothiazine","exact_mass":310.15,"inchikey":"COBIOCPXKOZHSU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.165344,"smiles":"CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1.CC(=O)O","spectrum_id":"CCMSLIB00000085572","spectrum_index":810},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333724-01!","exact_mass":504.317,"inchikey":"IZEKFCXSFNUWAM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":505.335297,"smiles":"OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO","spectrum_id":"CCMSLIB00000085573","spectrum_index":811},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148384-01!TERBUTALINE SULFATE","exact_mass":225.136,"inchikey":"MUPQZWGSBCWCAV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.147552,"smiles":"CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000085574","spectrum_index":812},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148651-01!CYTOCHALASIN B","exact_mass":479.267,"inchikey":"GBOGMAARMMDZGR-BKRFDJOMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":480.283844,"smiles":"C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]42OC(=O)C=C[C@H](O)CCC[C@@H](C)CC=C[C@H]4[C@H](O)C1=C","spectrum_id":"CCMSLIB00000085575","spectrum_index":813},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076545-01!TRICHLOROMETHIAZIDE","exact_mass":378.902,"inchikey":"LMJSLTNSBFUCMU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":379.916199,"smiles":"NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl","spectrum_id":"CCMSLIB00000085576","spectrum_index":814},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028581-01!METOPROLOL TARTRATE","exact_mass":267.183,"inchikey":"WPTKISQJQVFSQI-LREBCSMRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.197662,"smiles":"COCCc1ccc(OCC(O)CNC(C)C)cc1.O[C@H]([C@@H](O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085577","spectrum_index":815},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862183-01!SB-200646 hydrochloride","exact_mass":266.117,"inchikey":"QOSDXSMUQWBSAB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.130066,"smiles":"Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc12.O.Cl","spectrum_id":"CCMSLIB00000085578","spectrum_index":816},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304066-01!Hesperidin520-26-3","exact_mass":610.19,"inchikey":"QUQPHWDTPGMPEX-QJBIFVCTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.208313,"smiles":"COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2","spectrum_id":"CCMSLIB00000085579","spectrum_index":817},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153522-01!ALAPROCLATE HYDROCHLORIDE60719-83-7","exact_mass":255.103,"inchikey":"OPAKSOWFKIUFNP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.114532,"smiles":"CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1.Cl","spectrum_id":"CCMSLIB00000085580","spectrum_index":818},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222191-01!78213-63-5","exact_mass":298.143,"inchikey":"VRSRBPOCDOKYKT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.157166,"smiles":"C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3.Cl","spectrum_id":"CCMSLIB00000085581","spectrum_index":819},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076681-01!Paroxetine  maleate","exact_mass":329.143,"inchikey":"AEIUZSKXSWGSRU-QXGDPHCHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.158539,"smiles":"Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085582","spectrum_index":820},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153817-01!Hydroxytacrine maleate (R,S)118909-22-1\"","exact_mass":214.111,"inchikey":"NEEKVKZFYBQFGT-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.122375,"smiles":"Nc1c2C(O)CCCc2nc3ccccc13.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085583","spectrum_index":821},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074870-01!6-O-Methylguanine","exact_mass":165.065,"inchikey":"BXJHWYVXLGLDMZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.075531,"smiles":"COc1[nH]c(N)nc2ncnc12","spectrum_id":"CCMSLIB00000085584","spectrum_index":822},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074303-01!Eterobarb","exact_mass":320.137,"inchikey":"DACOQFZGGLCXMA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.150055,"smiles":"CCC1(C(=O)N(COC)C(=O)N(COC)C1=O)c2ccccc2","spectrum_id":"CCMSLIB00000085585","spectrum_index":823},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066415-01!3-Hydroxyanthranilic acid","exact_mass":153.043,"inchikey":"WJXSWCUQABXPFS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.052292,"smiles":"Nc1c(O)cccc1C(=O)O","spectrum_id":"CCMSLIB00000085586","spectrum_index":824},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000028838-01!1-(3,4-METHYLENEDIOXYBENZYL)-4-(2-PYRIMIDYL)-PIPERAZINE MONO(METHANESULFONATE) SALT\"","exact_mass":298.143,"inchikey":"DEZKFCIOSKCCHK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.156006,"smiles":"C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085587","spectrum_index":825},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000028867-01!S(+)-10,11-DIHYDROXYAPORPHINE HYDROCHLORIDE\"","exact_mass":267.126,"inchikey":"SKYZYDSNJIOXRL-ZOWNYOTGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.138031,"smiles":"CN1CCc2cccc-3c2[C@@H]1Cc4ccc(O)c(O)c43.Cl","spectrum_id":"CCMSLIB00000085588","spectrum_index":826},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148087-01!","exact_mass":309.194,"inchikey":"VWPOSFSPZNDTMJ-UCWKZMIHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.207703,"smiles":"CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12","spectrum_id":"CCMSLIB00000085589","spectrum_index":827},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401454-01!Venlafaxine hydrochloride93413-69-5","exact_mass":277.204,"inchikey":"QYRYFNHXARDNFZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.217255,"smiles":"COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2.Cl","spectrum_id":"CCMSLIB00000085590","spectrum_index":828},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153967-01!Chlorcyclizine hydrochloride1620-21-9","exact_mass":300.139,"inchikey":"MSIJLVMSKDXAQN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.152893,"smiles":"CN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.Cl","spectrum_id":"CCMSLIB00000085591","spectrum_index":829},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153883-01!Acetopromazine maleate salt3598-37-6","exact_mass":326.145,"inchikey":"FQRHOOHLUYHMGG-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.159698,"smiles":"CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085592","spectrum_index":830},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069512-01!LY 17188388107-10-2","exact_mass":318.169,"inchikey":"MWYHLEQJTQJHSS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.183289,"smiles":"CCCc1c(O)c(ccc1OCCCCc2nn[nH]n2)C(=O)C","spectrum_id":"CCMSLIB00000085593","spectrum_index":831},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077352-01!Cefotaxime sodium salt","exact_mass":455.057,"inchikey":"AZZMGZXNTDTSME-BWTUWSSMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":456.07074,"smiles":"CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3csc(N)n3.[Na+]","spectrum_id":"CCMSLIB00000085594","spectrum_index":832},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153442-01!U-101958 maleate salt","exact_mass":339.231,"inchikey":"KPYPLDPMBWPEBO-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.243622,"smiles":"CC(C)Oc1cccnc1N(C)C2CCN(Cc3ccccc3)CC2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085595","spectrum_index":833},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154008-01!Pyrithyldione77-04-3","exact_mass":167.095,"inchikey":"NZASCBIBXNPDMH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":168.104858,"smiles":"CCC1(CC)C(=O)NC=CC1=O","spectrum_id":"CCMSLIB00000085596","spectrum_index":834},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153462-01!BRL 54443 maleate salt","exact_mass":230.142,"inchikey":"INGCLXPSKXSYND-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.152557,"smiles":"CN1CCC(CC1)c2c[nH]c3ccc(O)cc23.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085597","spectrum_index":835},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862187-01!SB 218795","exact_mass":396.147,"inchikey":"IUMQXQJZIHWLIN-HSZRJFAPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.163513,"smiles":"COC(=O)[C@H](NC(=O)c1cc(nc2ccccc12)c3ccccc3)c4ccccc4","spectrum_id":"CCMSLIB00000085598","spectrum_index":836},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056732-01!3-Isobutyl-1-methylxanthine","exact_mass":222.112,"inchikey":"APIXJSLKIYYUKG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.12262,"smiles":"CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12","spectrum_id":"CCMSLIB00000085599","spectrum_index":837},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001240196-01!2-(2,3-Dimethyl-phenylamino)-nicotinic acid\"","exact_mass":242.106,"inchikey":"XEQIPELDMSEBJG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.117737,"smiles":"Cc1cccc(Nc2ncccc2C(=O)O)c1C","spectrum_id":"CCMSLIB00000085600","spectrum_index":838},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401457-01!Nefazodone","exact_mass":469.224,"inchikey":"DYCKFEBIOUQECE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.23996,"smiles":"CCc1nn(CCCN2CCN(CC2)c3cccc(Cl)c3)c(=O)n1CCOc4ccccc4.Cl","spectrum_id":"CCMSLIB00000085601","spectrum_index":839},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153165-01!LY-310,762 hydrochloride\"","exact_mass":394.206,"inchikey":"BOCLFQZPFYNVFD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.221466,"smiles":"CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)c3ccc(F)cc3)c4ccccc41.Cl","spectrum_id":"CCMSLIB00000085602","spectrum_index":840},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172453-01!HA-10084468-24-6","exact_mass":277.089,"inchikey":"MBZNIYPWRIDBOD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.10025,"smiles":"O=S(=O)(N1CCNCC1)c2cccc3cnccc23.Cl","spectrum_id":"CCMSLIB00000085603","spectrum_index":841},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056778-01!","exact_mass":356.246,"inchikey":"PGZRDDYTKFZSFR-KCZVDYSFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.261169,"smiles":"CN([C@@H]1CC[C@]2(CCCO2)C[C@H]1N3CCCC3)C(=O)Cc4ccccc4","spectrum_id":"CCMSLIB00000085604","spectrum_index":842},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074122-01!","exact_mass":211.121,"inchikey":"YGRFXPCHZBRUKP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.131683,"smiles":"COc1ccc(OC)c(c1)C(O)C(C)N.Cl","spectrum_id":"CCMSLIB00000085605","spectrum_index":843},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153380-01!Imiloxan hydrochloride81167-16-0","exact_mass":244.121,"inchikey":"ANDJPJNFVJXEKX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.133575,"smiles":"CCn1ccnc1CC2COc3ccccc3O2.Cl","spectrum_id":"CCMSLIB00000085606","spectrum_index":844},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154090-01!Proguanil hydrochloride637-32-1","exact_mass":253.109,"inchikey":"SARMGXPVOFNNNG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.122025,"smiles":"CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1.Cl","spectrum_id":"CCMSLIB00000085607","spectrum_index":845},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304971-01!N-(4-ethoxyphenyl)acetamide62-44-2","exact_mass":179.095,"inchikey":"CPJSUEIXXCENMM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.105072,"smiles":"CCOc1ccc(NC(=O)C)cc1","spectrum_id":"CCMSLIB00000085608","spectrum_index":846},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153829-01!Cefotetan69712-56-7","exact_mass":575.002,"inchikey":"SRZNHPXWXCNNDU-RHBCBLIFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":576.018005,"smiles":"CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C","spectrum_id":"CCMSLIB00000085609","spectrum_index":847},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859914-01!WB-4101 hydrochloride","exact_mass":345.158,"inchikey":"KAHMEWANVDFFCQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.171967,"smiles":"COc1cccc(OC)c1OCCNCC2COc3ccccc3O2.Cl","spectrum_id":"CCMSLIB00000085611","spectrum_index":848},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153865-01!Thiocolchicoside602-41-5","exact_mass":563.182,"inchikey":"LEQAKWQJCITZNK-MSQQGMGVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":564.197632,"smiles":"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","spectrum_id":"CCMSLIB00000085612","spectrum_index":849},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002207182-01!2'-Hydroxy-4',6'-dimethoxyacetophenone90-24-4\"","exact_mass":196.074,"inchikey":"FBUBVLUPUDBFME-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":197.083969,"smiles":"COc1cc(O)c(C(=O)C)c(OC)c1","spectrum_id":"CCMSLIB00000085613","spectrum_index":850},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000028644-01!3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE\"","exact_mass":211.084,"inchikey":"CJCSPKMFHVPWAR-JTQLQIEISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.094406,"smiles":"C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O","spectrum_id":"CCMSLIB00000085614","spectrum_index":851},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306483-01!Cytoxan6055-19-2","exact_mass":260.025,"inchikey":"PWOQRKCAHTVFLB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.035919,"smiles":"ClCCN(CCCl)P1(=O)NCCCO1.O","spectrum_id":"CCMSLIB00000085615","spectrum_index":852},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028587-01!MELOXICAM","exact_mass":351.035,"inchikey":"ZRVUJXDFFKFLMG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.048462,"smiles":"CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3","spectrum_id":"CCMSLIB00000085616","spectrum_index":853},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069620-01!NIFUROXAZIDE","exact_mass":275.054,"inchikey":"YCWSUKQGVSGXJO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.065186,"smiles":"Oc1ccc(cc1)C(=O)NN=Cc2ccc(o2)[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085617","spectrum_index":854},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201789-01!Ektebin","exact_mass":180.072,"inchikey":"VRDIULHPQTYCLN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.08226,"smiles":"CCCc1cc(ccn1)C(=N)S","spectrum_id":"CCMSLIB00000085618","spectrum_index":855},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154042-01!Phthalylsulfathiazole85-73-4","exact_mass":403.03,"inchikey":"PBMSWVPMRUJMPE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.042572,"smiles":"OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3","spectrum_id":"CCMSLIB00000085619","spectrum_index":856},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207298-01!Hederacoside C14216-03-6","exact_mass":1220.62,"inchikey":"RYHDIBJJJRNDSX-WJKJLXOHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":1221.646729,"smiles":"CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)[C@]45CCC(C)(C)C[C@@H]5C6=CC[C@@H]7[C@@]8(C)CCC(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O","spectrum_id":"CCMSLIB00000085620","spectrum_index":857},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153874-01!Prenylamine lactate69-43-2","exact_mass":329.214,"inchikey":"QPOFIDVRLWJICD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.227173,"smiles":"CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3.CC(O)C(=O)O","spectrum_id":"CCMSLIB00000085621","spectrum_index":858},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074061-01!DIRITHROMYCIN","exact_mass":834.545,"inchikey":"WLOHNSSYAXHWNR-DWIOZXRMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":835.564819,"smiles":"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)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O","spectrum_id":"CCMSLIB00000085622","spectrum_index":859},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074061-01!DIRITHROMYCIN","exact_mass":834.545,"inchikey":"WLOHNSSYAXHWNR-DWIOZXRMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":857.546814,"smiles":"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)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O","spectrum_id":"CCMSLIB00000085623","spectrum_index":860},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001074061-01!DIRITHROMYCIN","exact_mass":834.545,"inchikey":"WLOHNSSYAXHWNR-DWIOZXRMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.287964,"smiles":"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)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O","spectrum_id":"CCMSLIB00000085624","spectrum_index":861},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195611-01!TORASEMIDE","exact_mass":348.126,"inchikey":"NGBFQHCMQULJNZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.138611,"smiles":"CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2","spectrum_id":"CCMSLIB00000085625","spectrum_index":862},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304703-01!","exact_mass":395.036,"inchikey":"RTXOFQZKPXMALH-PRHODGIISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.048798,"smiles":"Nc1nc(cs1)C(=NO)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C","spectrum_id":"CCMSLIB00000085626","spectrum_index":863},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306411-01!","exact_mass":354.194,"inchikey":"PIPZGJSEDRMUAW-VJDCAHTMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.206879,"smiles":"COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.Cl","spectrum_id":"CCMSLIB00000085627","spectrum_index":864},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401432-01!Loxapine","exact_mass":327.114,"inchikey":"YQZBAXDVDZTKEQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.126434,"smiles":"CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24.OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00000085628","spectrum_index":865},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154033-01!Roxithromycin80214-83-1","exact_mass":836.525,"inchikey":"RXZBMPWDPOLZGW-YVNHRGETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":837.545471,"smiles":"CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(O[C@@H]3OC(C)CC(C3O)N(C)C)[C@](C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)[C@]1(C)O","spectrum_id":"CCMSLIB00000085629","spectrum_index":866},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154188-01!Oxethazaine126-27-2","exact_mass":467.315,"inchikey":"FTLDJPRFCGDUFH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":468.331329,"smiles":"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2","spectrum_id":"CCMSLIB00000085630","spectrum_index":867},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207022-01!ORLISTAT96829-58-2","exact_mass":495.392,"inchikey":"AHLBNYSZXLDEJQ-FWEHEUNISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.406647,"smiles":"CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O","spectrum_id":"CCMSLIB00000085631","spectrum_index":868},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207125-01!Sarafloxacin hydrochloride trihydrate91296-87-6","exact_mass":385.124,"inchikey":"TYXNYJHWEOUUIV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.137695,"smiles":"OC(=O)c1cn(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3c1=O.O.Cl","spectrum_id":"CCMSLIB00000085632","spectrum_index":869},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154033-01!Roxithromycin80214-83-1","exact_mass":836.525,"inchikey":"RXZBMPWDPOLZGW-YVNHRGETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":859.525146,"smiles":"CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(O[C@@H]3OC(C)CC(C3O)N(C)C)[C@](C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)[C@]1(C)O","spectrum_id":"CCMSLIB00000085633","spectrum_index":870},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002154033-01!Roxithromycin80214-83-1","exact_mass":836.525,"inchikey":"RXZBMPWDPOLZGW-YVNHRGETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.276184,"smiles":"CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(O[C@@H]3OC(C)CC(C3O)N(C)C)[C@](C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)[C@]1(C)O","spectrum_id":"CCMSLIB00000085634","spectrum_index":871},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069459-01!NARINGIN","exact_mass":580.179,"inchikey":"DFPMSGMNTNDNHN-ZPHOTFPESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":581.193604,"smiles":"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000085635","spectrum_index":872},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148133-01!PROCHLORPERAZINE","exact_mass":373.138,"inchikey":"SWOUGRBFXFILIB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.151611,"smiles":"CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.O=S(CCS(=O)(O)=O)(O)=O","spectrum_id":"CCMSLIB00000085636","spectrum_index":873},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153855-01!Norcyclobenzaprine303-50-4","exact_mass":261.152,"inchikey":"XECQQDXTQRYYBH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.163849,"smiles":"CNCCC=C1c2ccccc2C=Cc3ccccc13","spectrum_id":"CCMSLIB00000085637","spectrum_index":874},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154105-01!Rimexolone49697-38-3","exact_mass":370.251,"inchikey":"QTTRZHGPGKRAFB-OOKHYKNYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.263336,"smiles":"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","spectrum_id":"CCMSLIB00000085638","spectrum_index":875},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222335-01!3963-95-9","exact_mass":442.138,"inchikey":"QLDITMUXIVQWNL-FROUXQBISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":443.15097,"smiles":"CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3=C)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O.Cl","spectrum_id":"CCMSLIB00000085639","spectrum_index":876},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695927-01!26155-31-7","exact_mass":220.103,"inchikey":"XMDWLUCAURURDF-SFKRKKMESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.114227,"smiles":"CN1CCCN=C1/C=C/c2sccc2C.O.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085640","spectrum_index":877},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207218-01!L-Kynurenine sulfate salt13535-93-8","exact_mass":208.085,"inchikey":"KAXRWMOLNJZCEW-QRPNPIFTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.094467,"smiles":"N[C@@H](CC(=O)c1ccccc1N)C(=O)O.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000085641","spectrum_index":878},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860041-01!2-Phenylaminoadenosine","exact_mass":358.139,"inchikey":"SCNILGOVBBRMBK-SDBHATRESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.150513,"smiles":"Nc1nc(Nc2ccccc2)nc3n(cnc13)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O","spectrum_id":"CCMSLIB00000085643","spectrum_index":879},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074064-01!Bentyl","exact_mass":309.267,"inchikey":"GUBNMFJOJGDCEL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.28006,"smiles":"CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.Cl","spectrum_id":"CCMSLIB00000085644","spectrum_index":880},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076123-01!","exact_mass":210.159,"inchikey":"UUVWYPNAQBNQJQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":211.170746,"smiles":"CN(C)c1nc(nc(n1)N(C)C)N(C)C","spectrum_id":"CCMSLIB00000085645","spectrum_index":881},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146949-01!18-BETA-GLYCYRRHETINIC ACID471-53-4","exact_mass":470.34,"inchikey":"MPDGHEJMBKOTSU-YKLVYJNSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":471.355072,"smiles":"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","spectrum_id":"CCMSLIB00000085646","spectrum_index":882},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148436-01!","exact_mass":284.135,"inchikey":"JIVSXRLRGOICGA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.148071,"smiles":"CN(C)CCCN1c2ccccc2Sc3ccccc13.Cl","spectrum_id":"CCMSLIB00000085647","spectrum_index":883},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055370-01!Tamoxifen citrate54965-24-1","exact_mass":371.225,"inchikey":"FQZYTYWMLGAPFJ-OQKDUQJOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":372.239166,"smiles":"CC/C(=C(\\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085649","spectrum_index":884},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862181-01!GR 113808","exact_mass":393.172,"inchikey":"MOZPSIXKYJUTKI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":394.186523,"smiles":"Cn1cc(C(=O)OCC2CCN(CCNS(=O)(=O)C)CC2)c3ccccc13","spectrum_id":"CCMSLIB00000085650","spectrum_index":885},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074892-01!PD 173074","exact_mass":523.327,"inchikey":"DXCUKNQANPLTEJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.34137,"smiles":"CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3","spectrum_id":"CCMSLIB00000085651","spectrum_index":886},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401384-01!DEXCHLORPHENIRAMINE MALEATE","exact_mass":274.124,"inchikey":"DBAKFASWICGISY-DASCVMRKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.134979,"smiles":"CN(C)CC[C@@H](c1ccc(Cl)cc1)c2ccccn2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085652","spectrum_index":887},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153332-01!GR 127935 hydrochloride hydrate","exact_mass":497.243,"inchikey":"SRVVUYIJVBLEJI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":498.258881,"smiles":"COc1ccc(NC(=O)c2ccc(cc2)c3ccc(cc3C)c4noc(C)n4)cc1N5CCN(C)CC5.Cl","spectrum_id":"CCMSLIB00000085653","spectrum_index":888},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154028-01!Trimeprazine tartrate4330-99-8","exact_mass":298.15,"inchikey":"ZEEPCWVFSHMOPI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.163605,"smiles":"CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085654","spectrum_index":889},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000069767-01!3'-AZIDO-2',3'-DIDEOXYURIDINE\"","exact_mass":253.081,"inchikey":"ZSNNBSPEFVIUDS-ATRFCDNQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":254.091019,"smiles":"OC[C@H]1O[C@H](C[C@H]1N=[N+]=[N-])n2ccc(=O)[nH]c2=O","spectrum_id":"CCMSLIB00000085655","spectrum_index":890},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069353-01!Thalidomide50-35-1","exact_mass":258.064,"inchikey":"UEJJHQNACJXSKW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.07431,"smiles":"O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13","spectrum_id":"CCMSLIB00000085656","spectrum_index":891},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066406-01!Prednisone","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-RBMFNSTISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.190002,"smiles":"C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO","spectrum_id":"CCMSLIB00000085657","spectrum_index":892},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153155-01!N-Oleoylethanolamine111-58-0","exact_mass":325.298,"inchikey":"BOWVQLFMWHZBEF-KTKRTIGZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.311096,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO","spectrum_id":"CCMSLIB00000085658","spectrum_index":893},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074892-01!PD 173074","exact_mass":523.327,"inchikey":"DXCUKNQANPLTEJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.322266,"smiles":"CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3","spectrum_id":"CCMSLIB00000085659","spectrum_index":894},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001074892-01!PD 173074","exact_mass":523.327,"inchikey":"DXCUKNQANPLTEJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.674896,"smiles":"CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3","spectrum_id":"CCMSLIB00000085660","spectrum_index":895},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154171-01!Benzonatate104-31-4","exact_mass":603.362,"inchikey":"MAFMQEKGGFWBAB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.37793,"smiles":"CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC","spectrum_id":"CCMSLIB00000085661","spectrum_index":896},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222332-01!79350-37-1","exact_mass":453.041,"inchikey":"OKBVVJOGVLARMR-QSWIMTSFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":454.054901,"smiles":"Nc1nc(cs1)\\C(=N\\OCC(=O)O)\\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C","spectrum_id":"CCMSLIB00000085662","spectrum_index":897},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860007-01!CGS-12066A maleate salt","exact_mass":334.141,"inchikey":"ZBPAHEUAJMCLRD-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.153351,"smiles":"CN1CCN(CC1)c2nc3cc(ccc3n4cccc24)C(F)(F)F.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085663","spectrum_index":898},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS000860007-01!CGS-12066A maleate salt","exact_mass":334.141,"inchikey":"ZBPAHEUAJMCLRD-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":168.080856,"smiles":"CN1CCN(CC1)c2nc3cc(ccc3n4cccc24)C(F)(F)F.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085664","spectrum_index":899},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153489-01!Quinidine sulfate salt dihydrate6591-63-5","exact_mass":324.184,"inchikey":"ZYCWGZVLCXRARB-AGDCMLNYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.195709,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@H]4C=C)c2c1.OS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000085665","spectrum_index":900},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002153489-01!Quinidine sulfate salt dihydrate6591-63-5","exact_mass":324.184,"inchikey":"ZYCWGZVLCXRARB-AGDCMLNYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.102173,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@H]4C=C)c2c1.OS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000085666","spectrum_index":901},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153420-01!Pregnenolone sulfate sodium salt1852-38-6","exact_mass":396.197,"inchikey":"QQVJEIZJHDPTSH-UTNKIXDHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":397.208527,"smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.[Na+]","spectrum_id":"CCMSLIB00000085667","spectrum_index":902},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076075-01!402-71-1","exact_mass":351.07,"inchikey":"MQUQNUAYKLCRME-INIZCTEOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.080841,"smiles":"Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl","spectrum_id":"CCMSLIB00000085668","spectrum_index":903},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069722-01!Albendazole54965-21-8","exact_mass":265.089,"inchikey":"HXHWSAZORRCQMX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.100128,"smiles":"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1","spectrum_id":"CCMSLIB00000085670","spectrum_index":904},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069833-01!TRANS-DIHYDROLISURIDE","exact_mass":340.226,"inchikey":"JOAHPSVPXZTVEP-YXJHDRRASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.239197,"smiles":"CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1","spectrum_id":"CCMSLIB00000085671","spectrum_index":905},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148176-01!29094-61-9","exact_mass":445.178,"inchikey":"ZJJXGWJIGJFDTL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":446.192139,"smiles":"Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3","spectrum_id":"CCMSLIB00000085672","spectrum_index":906},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304041-01!","exact_mass":324.184,"inchikey":"LOUPRKONTZGTKE-VOMFEXJBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.195129,"smiles":"COc1ccc2nccc([C@@H](O)[C@@H]3CC4CCN3C[C@@H]4C=C)c2c1","spectrum_id":"CCMSLIB00000085673","spectrum_index":907},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001361394-01!111470-99-6","exact_mass":408.145,"inchikey":"AGXGPZCCMKLYSL-KPJFUTMLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.157196,"smiles":"CCO/C(=C\\1/C(C(=C(C)N=C1COCCN)C(=O)OC)c2ccccc2Cl)/O.OS(=O)(=O)c1ccccc1","spectrum_id":"CCMSLIB00000085674","spectrum_index":908},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001401451-01!Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro- [CAS]\"","exact_mass":229.048,"inchikey":"WDZJJRLYFQNCQL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.058411,"smiles":"NC(=N)NC(=O)c1nc(Cl)c(N)nc1N.O.Cl","spectrum_id":"CCMSLIB00000085675","spectrum_index":909},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207223-01!Picrotin","exact_mass":310.105,"inchikey":"RYEFFICCPKWYML-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":333.098175,"smiles":"CC(C)(O)C1C2OC(=O)C1C3(O)CC4OC45C(=O)OC2C53C","spectrum_id":"CCMSLIB00000085676","spectrum_index":910},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153342-01!PD 168,077 maleate salt190383-31-4\"","exact_mass":334.179,"inchikey":"NAEUGRPISCANHO-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.190094,"smiles":"Cc1cccc(c1)C(=O)NCN2CCN(CC2)c3ccccc3C#N.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085677","spectrum_index":911},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306432-01!TOREMIFENE CITRATE","exact_mass":405.186,"inchikey":"IWEQQRMGNVVKQW-OQKDUQJOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.200562,"smiles":"CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\\c2ccccc2)/c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085678","spectrum_index":912},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000881122-01!Xylazine","exact_mass":220.103,"inchikey":"BPICBUSOMSTKRF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.113922,"smiles":"Cc1cccc(C)c1NC2=NCCCS2","spectrum_id":"CCMSLIB00000085680","spectrum_index":913},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076327-01!4394-00-7","exact_mass":282.062,"inchikey":"JZFPYUNJRRFVQU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.073944,"smiles":"OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F","spectrum_id":"CCMSLIB00000085681","spectrum_index":914},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401361-01!Flurbiprofen5104-49-4","exact_mass":244.09,"inchikey":"SYTBZMRGLBWNTM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.098984,"smiles":"CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00000085682","spectrum_index":915},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153417-01!I-OMe-Tyrphostin AG 538","exact_mass":436.976,"inchikey":"HSRMHXWCTRFVHK-NYYWCZLTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":437.988556,"smiles":"COc1cc(/C=C(\\C#N)/C(=O)c2ccc(O)c(O)c2)cc(I)c1O","spectrum_id":"CCMSLIB00000085683","spectrum_index":916},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153428-01!4-Diphenylacetoxy-N-(2-chloroethyl)piperidine hydrochloride","exact_mass":357.15,"inchikey":"ZZTCNNZHOWDRPS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.161133,"smiles":"ClCCN1CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085684","spectrum_index":917},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153946-01!Tetrandrine","exact_mass":622.304,"inchikey":"WVTKBKWTSCPRNU-KYJUHHDHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":623.318787,"smiles":"COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4","spectrum_id":"CCMSLIB00000085685","spectrum_index":918},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001216547-01!RAMIPRIL","exact_mass":416.231,"inchikey":"HDACQVRGBOVJII-JBDAPHQKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":417.242462,"smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O","spectrum_id":"CCMSLIB00000085686","spectrum_index":919},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153446-01!Taurocholic acid sodium salt hydrate","exact_mass":515.291,"inchikey":"RDAJAQDLEFHVNR-NEMAEHQESA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":516.305115,"smiles":"C[C@H](CCC(=O)NCCS(=O)(=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]3C[C@H](O)[C@]12C.O.[Na+]","spectrum_id":"CCMSLIB00000085687","spectrum_index":920},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001212883-01!2-Benzyl-1H-benzoimidazole","exact_mass":208.1,"inchikey":"YTLQFZVCLXFFRK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.110168,"smiles":"C(c1nc2ccccc2[nH]1)c3ccccc3","spectrum_id":"CCMSLIB00000085688","spectrum_index":921},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401379-01!PEROSPIRONE HCl","exact_mass":426.209,"inchikey":"HIZFAPMOZFYELI-GNXQHMNLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.222839,"smiles":"O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45.Cl","spectrum_id":"CCMSLIB00000085689","spectrum_index":922},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153419-01!SB 202190152121-30-7","exact_mass":331.112,"inchikey":"QHKYPYXTTXKZST-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.123291,"smiles":"Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4","spectrum_id":"CCMSLIB00000085690","spectrum_index":923},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153849-01!Etifenin63245-28-3","exact_mass":322.153,"inchikey":"WNIDXAKKFOKNEF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.163544,"smiles":"CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O","spectrum_id":"CCMSLIB00000085691","spectrum_index":924},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154163-01!Azaperone1649-18-9","exact_mass":327.175,"inchikey":"XTKDAFGWCDAMPY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.185852,"smiles":"Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3","spectrum_id":"CCMSLIB00000085692","spectrum_index":925},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207168-01!Deoxyrhapontin from rhubarb root30197-14-9","exact_mass":404.147,"inchikey":"MFMQRDLLSRLUJY-NSCUHMNNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.157074,"smiles":"COc1ccc(/C=C/c2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1","spectrum_id":"CCMSLIB00000085693","spectrum_index":926},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066617-01!DANAZOL","exact_mass":337.204,"inchikey":"POZRVZJJTULAOH-LHZXLZLDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.215912,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000085695","spectrum_index":927},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066362-01!N-Acetyl-D-tryptophan","exact_mass":246.1,"inchikey":"DZTHIGRZJZPRDV-GFCCVEGCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.109894,"smiles":"CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00000085696","spectrum_index":928},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001076292-01!11BETA,17ALPHA,21-TRIHYDROXY-4-PREGNENE-3,20-DIONE 21-CAPRYLATE\"","exact_mass":488.314,"inchikey":"VWVPRYMOFYIOOZ-KAQKJVHQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.326721,"smiles":"CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C","spectrum_id":"CCMSLIB00000085697","spectrum_index":929},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000756415-01!Methergine","exact_mass":339.195,"inchikey":"UNBRKDKAWYKMIV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.205658,"smiles":"CCC(CO)NC(=O)C1CN(C)C2Cc3c[nH]c4cccc(C2=C1)c34","spectrum_id":"CCMSLIB00000085698","spectrum_index":930},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860015-01!YS-035 hydrochloride","exact_mass":359.21,"inchikey":"GYBONEHHSUABAO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":360.222107,"smiles":"COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC.Cl","spectrum_id":"CCMSLIB00000085699","spectrum_index":931},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153407-01!cis-8-Hydroxy-3-(n-propyl)-1,2,3a,4,5,9b-hexahydro-1H-benz[e]indole hydrobromide\"","exact_mass":231.162,"inchikey":"UMGQLEXNQCHIFN-PBCQUBLHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":232.172409,"smiles":"CCCN1CC[C@H]2[C@@H]1CCc3ccc(O)cc23.Br","spectrum_id":"CCMSLIB00000085700","spectrum_index":932},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172447-01!p-Fluorohexahydro-sila-difenidol hydrochloride","exact_mass":349.224,"inchikey":"JMTYYLMGSBSPPK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":350.235229,"smiles":"O[Si](CCCN1CCCCC1)(C2CCCCC2)c3ccc(F)cc3.Cl","spectrum_id":"CCMSLIB00000085701","spectrum_index":933},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222234-01!59-33-6","exact_mass":285.184,"inchikey":"JXYWFNAQESKDNC-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.194855,"smiles":"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085702","spectrum_index":934},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859973-01!Daidzein486-66-8","exact_mass":254.058,"inchikey":"ZQSIJRDFPHDXIC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.067398,"smiles":"Oc1ccc(cc1)c2coc3cc(O)ccc3c2=O","spectrum_id":"CCMSLIB00000085703","spectrum_index":935},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153813-01!Fusaric acid536-69-6","exact_mass":179.095,"inchikey":"DGMPVYSXXIOGJY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.103714,"smiles":"CCCCc1ccc(nc1)C(=O)O","spectrum_id":"CCMSLIB00000085704","spectrum_index":936},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000028601-01!2-[2,2-DICYCLOHEXYLETHYL]PIPERIDINE MALEATE SALT\"","exact_mass":277.277,"inchikey":"JDZOTSLZMQDFLG-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.290253,"smiles":"C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085706","spectrum_index":937},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069371-01!AMOXAPINE14028-44-5","exact_mass":313.098,"inchikey":"QWGDMFLQWFTERH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.109253,"smiles":"Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1","spectrum_id":"CCMSLIB00000085707","spectrum_index":938},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153247-01!Meloxicam sodium salt hydrate","exact_mass":351.034,"inchikey":"PTCPMRKGGUPNDO-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.046967,"smiles":"CN1C(=C([O-])c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3.[Na+]","spectrum_id":"CCMSLIB00000085709","spectrum_index":939},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002207159-01!3,5-Dinitrobenzamide121-81-3\"","exact_mass":211.023,"inchikey":"UUKWKUSGGZNXGA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.031494,"smiles":"NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085710","spectrum_index":940},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153781-01!Thioguanosine85-31-4","exact_mass":299.069,"inchikey":"OTDJAMXESTUWLO-UUOKFMHZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.077515,"smiles":"Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1","spectrum_id":"CCMSLIB00000085711","spectrum_index":941},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000554076-01!Dilantin","exact_mass":252.089,"inchikey":"FJPYVLNWWICYDW-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.099579,"smiles":"O=C1NC(C(=O)[N-]1)(c2ccccc2)c3ccccc3.[Na+]","spectrum_id":"CCMSLIB00000085712","spectrum_index":942},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069668-01!PYRILAMINE MALEATE","exact_mass":285.184,"inchikey":"JXYWFNAQESKDNC-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.195007,"smiles":"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085713","spectrum_index":943},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069531-01!Chlorthalidone","exact_mass":338.013,"inchikey":"JIVPVXMEBJLZRO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.022369,"smiles":"NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32","spectrum_id":"CCMSLIB00000085714","spectrum_index":944},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000728518-01!Cepharanthine","exact_mass":606.273,"inchikey":"YVPXVXANRNDGTA-WDYNHAJCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":607.28656,"smiles":"COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c75)cc34","spectrum_id":"CCMSLIB00000085715","spectrum_index":945},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076676-01!","exact_mass":265.158,"inchikey":"RONZAEMNMFQXRA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.167786,"smiles":"CN1CCN2C(C1)c3ccccc3Cc4cccnc24","spectrum_id":"CCMSLIB00000085716","spectrum_index":946},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201764-01!","exact_mass":278.138,"inchikey":"BYPFEZZEUUWMEJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.14798,"smiles":"CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O","spectrum_id":"CCMSLIB00000085717","spectrum_index":947},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240195-01!4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide","exact_mass":268.098,"inchikey":"YHXISWVBGDMDLQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":269.107819,"smiles":"Clc1ccc(cc1)C(=O)NCCN2CCOCC2","spectrum_id":"CCMSLIB00000085718","spectrum_index":948},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401456-01!IMATINIB MESYLATE","exact_mass":493.259,"inchikey":"YLMAHDNUQAMNNX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.271423,"smiles":"CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085719","spectrum_index":949},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401464-01!alosetron??monohydrochloride","exact_mass":294.148,"inchikey":"FNYQZOVOVDSGJH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.159393,"smiles":"Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C.Cl","spectrum_id":"CCMSLIB00000085720","spectrum_index":950},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153927-01!Sulmazole73384-60-8","exact_mass":287.073,"inchikey":"XMFCOYRWYYXZMY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.08371,"smiles":"COc1cc(ccc1c2nc3ccc[nH]c3n2)S(=O)C","spectrum_id":"CCMSLIB00000085721","spectrum_index":951},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222233-01!23210-58-4","exact_mass":325.204,"inchikey":"DXYXBJIMHQZKKV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.216187,"smiles":"CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.OC(=O)CCC(=O)O","spectrum_id":"CCMSLIB00000085722","spectrum_index":952},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695993-01!35661-60-0","exact_mass":353.163,"inchikey":"CBPJQFCAFFNICX-IBGZPJMESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":354.173401,"smiles":"CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c3ccccc13)C(=O)O","spectrum_id":"CCMSLIB00000085723","spectrum_index":953},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153810-01!Digitoxigenin143-62-4","exact_mass":374.246,"inchikey":"XZTUSOXSLKTKJQ-CESUGQOBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.256531,"smiles":"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","spectrum_id":"CCMSLIB00000085724","spectrum_index":954},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069473-01!","exact_mass":158.084,"inchikey":"KKKDZZRICRFGSD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.092636,"smiles":"C(c1ccccc1)n2ccnc2","spectrum_id":"CCMSLIB00000085725","spectrum_index":955},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153825-01!Myricetin529-44-2","exact_mass":318.038,"inchikey":"IKMDFBPHZNJCSN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.047516,"smiles":"Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3","spectrum_id":"CCMSLIB00000085726","spectrum_index":956},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154208-01!Methotrexate59-05-2","exact_mass":454.171,"inchikey":"FBOZXECLQNJBKD-ZDUSSCGKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.182495,"smiles":"CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085727","spectrum_index":957},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153452-01!5-Hydroxy-L-tryptophan145224-90-4","exact_mass":220.085,"inchikey":"LDCYZAJDBXYCGN-VIFPVBQESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.093155,"smiles":"N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O","spectrum_id":"CCMSLIB00000085728","spectrum_index":958},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859893-01!Propionylpromazine hydrochloride","exact_mass":340.161,"inchikey":"ZFWVWZODBGTOIL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.174011,"smiles":"CCC(=O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1.Cl","spectrum_id":"CCMSLIB00000085729","spectrum_index":959},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153792-01!Clebopride maleate84370-95-6","exact_mass":373.156,"inchikey":"BCVIWCRZYPHHMQ-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.167572,"smiles":"COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085730","spectrum_index":960},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000037737-01!Sulfisoxazole127-69-5","exact_mass":267.068,"inchikey":"NHUHCSRWZMLRLA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.077759,"smiles":"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C","spectrum_id":"CCMSLIB00000085731","spectrum_index":961},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074103-01!","exact_mass":279.183,"inchikey":"IPWGSXZCDPTDEH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.195007,"smiles":"CC(C)c1cc(OC(=O)C)c(C)cc1OCCN(C)C.Cl","spectrum_id":"CCMSLIB00000085732","spectrum_index":962},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077359-01!","exact_mass":289.204,"inchikey":"KNZADIMHVBBPOA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.214905,"smiles":"CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2.Cl","spectrum_id":"CCMSLIB00000085733","spectrum_index":963},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148451-01!TRIMETHOPRIM LACTATE","exact_mass":290.138,"inchikey":"IIZVTUWSIKTFKO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.148468,"smiles":"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.CC(O)C(=O)O","spectrum_id":"CCMSLIB00000085734","spectrum_index":964},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001148623-01!9H-PYRIDO[3,4-B]INDOLE\"","exact_mass":168.069,"inchikey":"AIFRHYZBTHREPW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":169.077881,"smiles":"c1ccc2c(c1)[nH]c3cnccc32","spectrum_id":"CCMSLIB00000085735","spectrum_index":965},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335941-01!Hesperidin520-26-3","exact_mass":610.19,"inchikey":"QUQPHWDTPGMPEX-RBSJMJCGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.202759,"smiles":"COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2","spectrum_id":"CCMSLIB00000085736","spectrum_index":966},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148264-01!76-25-5","exact_mass":434.21,"inchikey":"YNDXUCZADRHECN-JNQJZLCISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.222473,"smiles":"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO","spectrum_id":"CCMSLIB00000085737","spectrum_index":967},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001174878-01!Zearalanol","exact_mass":322.178,"inchikey":"DWTTZBARDOXEAM-GXTWGEPZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.187286,"smiles":"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1","spectrum_id":"CCMSLIB00000085738","spectrum_index":968},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069661-01!1-(1-ADAMANTYL)ETHYLAMINE HYDROCHLORIDE","exact_mass":179.167,"inchikey":"OZBDFBJXRJWNAV-MZHJCFSPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.176559,"smiles":"CC(N)[C@]1(C[C@@H]2C[C@H]3C[C@@H](C2)C1)C3.Cl","spectrum_id":"CCMSLIB00000085739","spectrum_index":969},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055309-01!Viramune","exact_mass":266.117,"inchikey":"NQDJXKOVJZTUJA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.127289,"smiles":"Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12","spectrum_id":"CCMSLIB00000085740","spectrum_index":970},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153512-01!CB 34","exact_mass":437.083,"inchikey":"QYVWBXJKZUCSNI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.096375,"smiles":"CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)c3ccc(Cl)cc3","spectrum_id":"CCMSLIB00000085741","spectrum_index":971},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153837-01!Benperidol2062-84-2","exact_mass":381.185,"inchikey":"FEBOTPHFXYHVPL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":382.196991,"smiles":"Oc1nc2ccccc2n1C3CCN(CCCC(=O)c4ccc(F)cc4)CC3","spectrum_id":"CCMSLIB00000085742","spectrum_index":972},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862193-01!GR 125487 sulfamate salt","exact_mass":427.158,"inchikey":"VQJFDBXITIOGJM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.168915,"smiles":"COc1[nH]c2ccc(F)cc2c1C(=O)OCC3CCN(CCNS(=O)(=O)C)CC3.NS(=O)(=O)O","spectrum_id":"CCMSLIB00000085743","spectrum_index":973},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002172464-01!L-703,606 oxalate salt hydrate\"","exact_mass":508.138,"inchikey":"NJAUFRHNYIJKDW-AJUXDCMMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.150604,"smiles":"Ic1ccccc1CN[C@H]2[C@@H](C(c3ccccc3)c4ccccc4)N5CCC2CC5.O.OC(=O)C(=O)O","spectrum_id":"CCMSLIB00000085744","spectrum_index":974},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"\"MLS002172464-01!L-703,606 oxalate salt hydrate\"","exact_mass":508.138,"inchikey":"NJAUFRHNYIJKDW-AJUXDCMMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.077164,"smiles":"Ic1ccccc1CN[C@H]2[C@@H](C(c3ccccc3)c4ccccc4)N5CCC2CC5.O.OC(=O)C(=O)O","spectrum_id":"CCMSLIB00000085745","spectrum_index":975},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304747-01!valacyclovir","exact_mass":324.155,"inchikey":"HDOVUKNUBWVHOX-QMMMGPOBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.162964,"smiles":"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(N)nc12","spectrum_id":"CCMSLIB00000085746","spectrum_index":976},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153379-01!Fiduxosin hydrochloride","exact_mass":555.194,"inchikey":"OFPMGRPQOZABPO-GZJHNZOKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":556.206665,"smiles":"COc1cccc2OC[C@H]3CN(CCCCn4c(=O)[nH]c5c6nc(cnc6sc5c4=O)c7ccccc7)C[C@H]3c12.Cl","spectrum_id":"CCMSLIB00000085747","spectrum_index":977},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860082-01!Chloroethylclonidine dihydrochloride","exact_mass":334.052,"inchikey":"FBGAVKYLYYUAAJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.060425,"smiles":"CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.Cl","spectrum_id":"CCMSLIB00000085748","spectrum_index":978},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207052-01!5-Chloroindole-2-carboxylic acid10517-21-2","exact_mass":195.009,"inchikey":"FUQOTYRCMBZFOL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":196.016266,"smiles":"OC(=O)c1cc2cc(Cl)ccc2[nH]1","spectrum_id":"CCMSLIB00000085749","spectrum_index":979},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002154016-01!Catechin-(+,-) hydrate7295-85-4\"","exact_mass":290.079,"inchikey":"OFUMQWOJBVNKLR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.087524,"smiles":"OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3.O","spectrum_id":"CCMSLIB00000085750","spectrum_index":980},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056783-01!Calcimycin A23187","exact_mass":523.268,"inchikey":"HIYAVKIYRIFSCZ-CYEMHPAKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":524.279663,"smiles":"CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O","spectrum_id":"CCMSLIB00000085751","spectrum_index":981},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056783-01!Calcimycin A23187","exact_mass":523.268,"inchikey":"HIYAVKIYRIFSCZ-CYEMHPAKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":546.260864,"smiles":"CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O","spectrum_id":"CCMSLIB00000085752","spectrum_index":982},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000107485-01!Fluanisone","exact_mass":356.19,"inchikey":"IRYFCWPNDIUQOW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.200897,"smiles":"COc1ccccc1N2CCN(CCCC(=O)c3ccc(F)cc3)CC2","spectrum_id":"CCMSLIB00000085753","spectrum_index":983},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000701318-01!1-phenyl-1H-1,2,3-benzotriazole\"","exact_mass":195.08,"inchikey":"ZBJLUVHQIPUCPM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":196.088165,"smiles":"c1ccc(cc1)n2nnc3ccccc23","spectrum_id":"CCMSLIB00000085754","spectrum_index":984},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859936-01!1-(1-Naphthyl)piperazine hydrochloride","exact_mass":212.131,"inchikey":"ZYVYPNZFOCZLEM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":213.140854,"smiles":"C1CN(CCN1)c2cccc3ccccc23.Cl","spectrum_id":"CCMSLIB00000085755","spectrum_index":985},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860003-01!S()-Raclopride (+)-tartrate salt","exact_mass":346.085,"inchikey":"QULBVRZTKPQGCR-FVGYRXGTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.095764,"smiles":"CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085756","spectrum_index":986},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165674-01!ondansetron","exact_mass":293.153,"inchikey":"FELGMEQIXOGIFQ-ZDUSSCGKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.16272,"smiles":"Cc1nccn1C[C@@H]2CCc3c(C2=O)c4ccccc4n3C","spectrum_id":"CCMSLIB00000085757","spectrum_index":987},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207187-01!TEMEPHOS3383-96-8","exact_mass":465.99,"inchikey":"WWJZWCUNLNYYAU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.999756,"smiles":"COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1","spectrum_id":"CCMSLIB00000085758","spectrum_index":988},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000571180-01!Phenanthraquinone","exact_mass":208.052,"inchikey":"YYVYAPXYZVYDHN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.06073,"smiles":"O=C1C(=O)c2ccccc2-c3ccccc13","spectrum_id":"CCMSLIB00000085760","spectrum_index":989},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076522-01!REV 5901","exact_mass":335.189,"inchikey":"JRLOEMCOOZSCQP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.201355,"smiles":"CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1","spectrum_id":"CCMSLIB00000085761","spectrum_index":990},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146964-01!","exact_mass":298.179,"inchikey":"GHKABPDNWHXLHG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":299.188568,"smiles":"Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085762","spectrum_index":991},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165770-01!ROFECOXIB","exact_mass":314.061,"inchikey":"RZJQGNCSTQAWON-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.069977,"smiles":"CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3","spectrum_id":"CCMSLIB00000085763","spectrum_index":992},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002152928-01!92-84-2","exact_mass":199.046,"inchikey":"WJFKNYWRSNBZNX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":200.053619,"smiles":"N1c2ccccc2Sc3ccccc13","spectrum_id":"CCMSLIB00000085764","spectrum_index":993},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154181-01!50-65-7","exact_mass":325.986,"inchikey":"RJMUSRYZPJIFPJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.994843,"smiles":"Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085765","spectrum_index":994},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222242-01!671200","exact_mass":339.231,"inchikey":"UVTNFZQICZKOEM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.242371,"smiles":"CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C","spectrum_id":"CCMSLIB00000085766","spectrum_index":995},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222320-01!60762-57-4","exact_mass":226.147,"inchikey":"PVUYTBQAVAYLDE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":227.156631,"smiles":"Cc1ccc2n3CCNC4CCCc(c43)c2c1.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085767","spectrum_index":996},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154125-01!Oxyphenbutazone129-20-4","exact_mass":324.147,"inchikey":"HFHZKZSRXITVMK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.156311,"smiles":"CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3","spectrum_id":"CCMSLIB00000085768","spectrum_index":997},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069540-01!NALOXONE HYDROCHLORIDE","exact_mass":327.147,"inchikey":"RGPDIGOSVORSAK-STHHAXOLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.157532,"smiles":"Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O.Cl","spectrum_id":"CCMSLIB00000085770","spectrum_index":998},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860033-01!erythro-9-(2-Hydroxy-3-nonyl)-adenine hydrochloride","exact_mass":277.19,"inchikey":"VVDXNJRUNJMYOZ-DHXVBOOMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.202148,"smiles":"CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12.Cl","spectrum_id":"CCMSLIB00000085771","spectrum_index":999},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862199-01!U-99194 maleate","exact_mass":277.204,"inchikey":"FSIQDESGRQTFNN-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.215515,"smiles":"CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085772","spectrum_index":1000},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153180-01!Flupirtine maleate","exact_mass":304.134,"inchikey":"DPYIXBFZUMCMJM-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.144531,"smiles":"CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085773","spectrum_index":1001},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154094-01!Meptazinol hydrochloride59263-76-2","exact_mass":233.178,"inchikey":"MPJUSISYVXABBH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":234.188293,"smiles":"CCC1(CCCCN(C)C1)c2cccc(O)c2.Cl","spectrum_id":"CCMSLIB00000085774","spectrum_index":1002},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154137-01!Meprylcaine hydrochloride956-03-6","exact_mass":235.157,"inchikey":"LKHWKAGQNOMUFQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.16777,"smiles":"CCCNC(C)(C)COC(=O)c1ccccc1.Cl","spectrum_id":"CCMSLIB00000085775","spectrum_index":1003},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859943-01!","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-DVTGEIKXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.21109,"smiles":"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","spectrum_id":"CCMSLIB00000085776","spectrum_index":1004},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056751-01!22978-25-2","exact_mass":276.03,"inchikey":"DNTSIBUQMRRYIU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.039612,"smiles":"[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2","spectrum_id":"CCMSLIB00000085777","spectrum_index":1005},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146883-01!","exact_mass":247.063,"inchikey":"HJLSLZFTEKNLFI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.072067,"smiles":"CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085778","spectrum_index":1006},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859931-01!(+/-)-SKF-38393 hydrochloride","exact_mass":255.126,"inchikey":"YEWHJCLOUYPAOH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.135559,"smiles":"Oc1cc2CCNCC(c3ccccc3)c2cc1O.Cl","spectrum_id":"CCMSLIB00000085779","spectrum_index":1007},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153899-01!Boldine476-70-0","exact_mass":327.147,"inchikey":"LZJRNLRASBVRRX-ZDUSSCGKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.158173,"smiles":"COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O","spectrum_id":"CCMSLIB00000085780","spectrum_index":1008},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153995-01!Alexidine dihydrochloride22573-93-9","exact_mass":508.469,"inchikey":"JEPAQYCCAYFOBU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":509.480774,"smiles":"CCCCC(CC)CN=C(N)N=C(N)NCCCCCCNC(=NC(=NCC(CC)CCCC)N)N.Cl","spectrum_id":"CCMSLIB00000085781","spectrum_index":1009},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222188-01!3505-38-2","exact_mass":290.119,"inchikey":"GVNWHCVWDRNXAZ-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.128815,"smiles":"CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085782","spectrum_index":1010},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000701317-01!3-allyl-5-{[5-(4-fluorophenyl)-2-furyl]methylene}-2-thioxo-1,3-thiazolidin-4-one\"","exact_mass":345.029,"inchikey":"NRYDVPWWLSZUMD-GDNBJRDFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.038239,"smiles":"Fc1ccc(cc1)c2ccc(/C=C/3\\SC(=S)N(CC=C)C3=O)o2","spectrum_id":"CCMSLIB00000085783","spectrum_index":1011},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069552-01!MAPROTILINE HYDROCHLORIDE","exact_mass":277.183,"inchikey":"NZDMFGKECODQRY-ZLYMRNBRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.194519,"smiles":"CNCCC[C@]1(CC[C@H]2c3ccccc31)c4ccccc24.Cl","spectrum_id":"CCMSLIB00000085784","spectrum_index":1012},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207241-01!Propanil709-98-8","exact_mass":217.006,"inchikey":"LFULEKSKNZEWOE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":218.015076,"smiles":"CCC(=O)Nc1ccc(Cl)c(Cl)c1","spectrum_id":"CCMSLIB00000085785","spectrum_index":1013},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695913-01!1405-53-4","exact_mass":915.519,"inchikey":"NBOODGNJLRRJNA-IAGPQMRQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":916.537781,"smiles":"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@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\\C.P(=O)(O)(O)O","spectrum_id":"CCMSLIB00000085786","spectrum_index":1014},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153902-01!Monocrotaline315-22-0","exact_mass":325.153,"inchikey":"QVCMHGGNRFRMAD-XFGHUUIASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.162476,"smiles":"C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23","spectrum_id":"CCMSLIB00000085787","spectrum_index":1015},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304004-01!Norethindrone Acetate","exact_mass":340.204,"inchikey":"IMONTRJLAWHYGT-FJMAIUEKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.215118,"smiles":"CC(=O)O[C@]1(CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C)C#C","spectrum_id":"CCMSLIB00000085789","spectrum_index":1016},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153278-01!DIHYDROOUABAIN","exact_mass":586.299,"inchikey":"ZTFGOPUOTATSAL-CFVDWFIMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":587.310791,"smiles":"C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6COC(=O)C6)[C@H](O)[C@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000085790","spectrum_index":1017},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000069797-01!1,10-PHENANTHROLINE66-71-7\"","exact_mass":180.069,"inchikey":"DGEZNRSVGBDHLK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.077728,"smiles":"c1cnc2c(c1)ccc3cccnc32","spectrum_id":"CCMSLIB00000085792","spectrum_index":1018},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859964-01!N6-2-(4-Aminophenyl)ethyladenosine","exact_mass":386.17,"inchikey":"XTPOZVLRZZIEBW-SCFUHWHPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.181,"smiles":"Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1","spectrum_id":"CCMSLIB00000085793","spectrum_index":1019},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066620-01!Terbinafine hydrochloride","exact_mass":291.199,"inchikey":"BWMISRWJRUSYEX-SZKNIZGXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.209106,"smiles":"CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl","spectrum_id":"CCMSLIB00000085794","spectrum_index":1020},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165781-01!OLANZAPINE","exact_mass":312.141,"inchikey":"KVWDHTXUZHCGIO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.151215,"smiles":"CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24","spectrum_id":"CCMSLIB00000085795","spectrum_index":1021},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001216204-01!","exact_mass":309.184,"inchikey":"HNNIWKQLJSNAEQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.196411,"smiles":"CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13.Cl","spectrum_id":"CCMSLIB00000085796","spectrum_index":1022},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153286-01!L-745,870 hydrochloride\"","exact_mass":326.13,"inchikey":"GFFJYISJZJIKAF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.140137,"smiles":"Clc1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2.Cl","spectrum_id":"CCMSLIB00000085797","spectrum_index":1023},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153394-01!DCEBIO60563-36-2","exact_mass":230.001,"inchikey":"LKHRMULASXZCLG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.010849,"smiles":"CCn1c(O)nc2cc(Cl)c(Cl)cc12","spectrum_id":"CCMSLIB00000085798","spectrum_index":1024},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066337-01!(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid","exact_mass":244.09,"inchikey":"SYTBZMRGLBWNTM-JTQLQIEISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.098801,"smiles":"C[C@H](C(=O)O)c1ccc(c(F)c1)c2ccccc2","spectrum_id":"CCMSLIB00000085799","spectrum_index":1025},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201813-01!1-(2-Methyl-5-nitro-imidazol-1-yl)-propan-2-ol","exact_mass":185.08,"inchikey":"KPQZUUQMTUIKBP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.088776,"smiles":"CC(O)Cn1c(C)ncc1[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085800","spectrum_index":1026},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000548114-01!N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-N-methylamine\"","exact_mass":196.144,"inchikey":"XIFVTSIIYVGRHJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":197.153534,"smiles":"CNc1nc(nc(n1)N(C)C)N(C)C","spectrum_id":"CCMSLIB00000085801","spectrum_index":1027},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862182-01!Imazodan","exact_mass":240.101,"inchikey":"VXMYWVMXSWJFCV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.110962,"smiles":"O=C1CCC(=NN1)c2ccc(cc2)n3ccnc3","spectrum_id":"CCMSLIB00000085802","spectrum_index":1028},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153464-01!4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride30827-99-7","exact_mass":203.042,"inchikey":"WRDABNWSWOHGMS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.051056,"smiles":"NCCc1ccc(cc1)S(=O)(=O)F.Cl","spectrum_id":"CCMSLIB00000085803","spectrum_index":1029},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153807-01!Cisapride81098-60-4","exact_mass":465.183,"inchikey":"DCSUBABJRXZOMT-RBBKRZOGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.19751,"smiles":"CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC","spectrum_id":"CCMSLIB00000085804","spectrum_index":1030},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695918-01!70356-09-1","exact_mass":310.157,"inchikey":"XNEFYCZVKIDDMS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":311.167969,"smiles":"COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C","spectrum_id":"CCMSLIB00000085805","spectrum_index":1031},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154092-01!Alfadolone acetate23930-37-2","exact_mass":390.241,"inchikey":"QRJOQYLXZPQQMX-FWROMSNXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.252594,"smiles":"CC(=O)OCC(=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","spectrum_id":"CCMSLIB00000085806","spectrum_index":1032},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154120-01!Penbutolol sulfate38363-32-5","exact_mass":291.22,"inchikey":"KTXVDQNRHZQBOR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.232574,"smiles":"CC(C)(C)NCC(O)COc1ccccc1C2CCCC2.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000085809","spectrum_index":1033},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401439-01!MOSAPRIDE CITRATE","exact_mass":421.157,"inchikey":"HUZTYZBFZKRPFG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":422.170227,"smiles":"CCOc1cc(N)c(Cl)cc1C(=O)NCC2CN(Cc3ccc(F)cc3)CCO2.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085810","spectrum_index":1034},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074201-01!","exact_mass":344.21,"inchikey":"WXAYTPABEADAAB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.223846,"smiles":"CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085811","spectrum_index":1035},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076508-01!","exact_mass":437.175,"inchikey":"CUXQPMGPJPHNFO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":438.19104,"smiles":"OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1.Cl","spectrum_id":"CCMSLIB00000085812","spectrum_index":1036},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146918-01!","exact_mass":223.121,"inchikey":"BQJODPIMMWWMFC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":224.130524,"smiles":"CCN(CC)C(=O)c1ccc(O)c(OC)c1","spectrum_id":"CCMSLIB00000085813","spectrum_index":1037},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148084-01!Duvadilan","exact_mass":301.168,"inchikey":"QVPSGVSNYPRFAS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.179047,"smiles":"CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2.Cl","spectrum_id":"CCMSLIB00000085814","spectrum_index":1038},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401386-01!pioglitazone hydrochloride112529-15-4","exact_mass":356.119,"inchikey":"GHUUBYQTCDQWRA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.132111,"smiles":"CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl","spectrum_id":"CCMSLIB00000085815","spectrum_index":1039},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401435-01!","exact_mass":228.09,"inchikey":"CWKFWBJJNNPGAM-IPZCTEOASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.099396,"smiles":"OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1.Cl","spectrum_id":"CCMSLIB00000085816","spectrum_index":1040},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153909-01!Harmalol hydrochloride dihydrate6028-00-8","exact_mass":200.095,"inchikey":"PRUWMZVKQJAONC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":201.104553,"smiles":"CC1=NCCc2c1[nH]c3cc(O)ccc23.O.Cl","spectrum_id":"CCMSLIB00000085817","spectrum_index":1041},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860022-01!R(+)-IAA-94","exact_mass":356.058,"inchikey":"RNOJGTHBMJBOSP-QGZVFWFLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.069458,"smiles":"C[C@@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3","spectrum_id":"CCMSLIB00000085818","spectrum_index":1042},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000862184-01!SB 204741","exact_mass":286.089,"inchikey":"USFUFHFQWXDVMH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":287.100189,"smiles":"Cc1cc(NC(=O)Nc2ccc3n(C)ccc3c2)sn1","spectrum_id":"CCMSLIB00000085819","spectrum_index":1043},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153317-01!Ro 25-6981 hydrochloride","exact_mass":339.22,"inchikey":"MKTZWXWTQQOMSH-OTCZLQCGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.233124,"smiles":"C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c3ccc(O)cc3.Cl","spectrum_id":"CCMSLIB00000085820","spectrum_index":1044},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153333-01!NO-711 hydrochloride145645-62-1","exact_mass":350.163,"inchikey":"YZYRTEYMUTWJPL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.176697,"smiles":"OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C1.Cl","spectrum_id":"CCMSLIB00000085821","spectrum_index":1045},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222276-01!523-87-5","exact_mass":255.162,"inchikey":"ZZVUWRFHKOJYTH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.173126,"smiles":"CN(C)CCOC(c1ccccc1)c2ccccc2","spectrum_id":"CCMSLIB00000085822","spectrum_index":1046},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056745-01!(+)-Catechin hydrate","exact_mass":290.079,"inchikey":"OFUMQWOJBVNKLR-NQQJLSKUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.088837,"smiles":"O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3.O","spectrum_id":"CCMSLIB00000085823","spectrum_index":1047},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207185-01!Ile-Pro-Ile90614-48-5","exact_mass":341.231,"inchikey":"JNTMAZFVYNDPLB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.242584,"smiles":"CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O","spectrum_id":"CCMSLIB00000085826","spectrum_index":1048},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066392-01!Anisomycin from Streptomyces griseolus","exact_mass":265.131,"inchikey":"YKJYKKNCCRKFSL-RDBSUJKOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.142303,"smiles":"COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1","spectrum_id":"CCMSLIB00000085827","spectrum_index":1049},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333745-01!13292-46-1","exact_mass":822.405,"inchikey":"JQXXHWHPUNPDRT-GHGVGPBWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":823.426819,"smiles":"CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c4c(O)c(C=NN5CCN(C)CC5)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","spectrum_id":"CCMSLIB00000085828","spectrum_index":1050},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153296-01!L-750,667 trihydrochloride\"","exact_mass":418.065,"inchikey":"AGBDKCPOVYLQJI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":419.078644,"smiles":"Ic1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2.Cl","spectrum_id":"CCMSLIB00000085829","spectrum_index":1051},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153316-01!Metolazone17560-51-9","exact_mass":365.06,"inchikey":"AQCHWTWZEMGIFD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":366.071442,"smiles":"CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N","spectrum_id":"CCMSLIB00000085830","spectrum_index":1052},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153508-01!5'-(N-Cyclopropyl)carboxamidoadenosine50908-62-8","exact_mass":320.123,"inchikey":"MYNRELUCFAQMFC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.134583,"smiles":"Nc1ncnc2n(cnc12)C3OC(C(O)C3O)C(=O)NC4CC4","spectrum_id":"CCMSLIB00000085831","spectrum_index":1053},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153910-01!Harmine hydrochloride343-27-1","exact_mass":212.095,"inchikey":"VNPLYCKZIUTKJM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":213.105469,"smiles":"COc1ccc2c(c1)[nH]c3c(C)nccc23.Cl","spectrum_id":"CCMSLIB00000085832","spectrum_index":1054},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401450-01!MOXONIDINE HCl","exact_mass":241.073,"inchikey":"ZZPAWQYZQVUVHX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":242.082336,"smiles":"COc1nc(C)nc(Cl)c1NC2=NCCN2.Cl","spectrum_id":"CCMSLIB00000085833","spectrum_index":1055},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074711-01!Mupirocin","exact_mass":500.299,"inchikey":"MINDHVHHQZYEEK-HBBNESRFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":501.312927,"smiles":"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","spectrum_id":"CCMSLIB00000085834","spectrum_index":1056},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304092-01!","exact_mass":405.186,"inchikey":"GKIRPKYJQBWNGO-OCEACIFDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.198639,"smiles":"CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\\c2ccccc2)/c3ccccc3","spectrum_id":"CCMSLIB00000085835","spectrum_index":1057},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401393-01!ESMOLOL HYDROCHLORIDE","exact_mass":295.178,"inchikey":"GEKNCWBANDDJJL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.189026,"smiles":"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl","spectrum_id":"CCMSLIB00000085836","spectrum_index":1058},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153397-01!L-687,384 hydrochloride\"","exact_mass":291.199,"inchikey":"ZKKYQWOBXVJKIR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.210236,"smiles":"C(N1CCC2(CCCc3ccccc32)CC1)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000085837","spectrum_index":1059},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154121-01!Prednicarbate73771-04-7","exact_mass":488.241,"inchikey":"FNPXMHRZILFCKX-KAJVQRHHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":489.254761,"smiles":"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","spectrum_id":"CCMSLIB00000085838","spectrum_index":1060},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153969-01!Strophanthidin66-28-4","exact_mass":404.22,"inchikey":"ODJLBQGVINUMMR-HZXDTFASSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.230621,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5","spectrum_id":"CCMSLIB00000085839","spectrum_index":1061},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860043-01!1,5-Isoquinolinediol\"","exact_mass":161.048,"inchikey":"LFUJIPVWTMGYDG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":162.055984,"smiles":"Oc1cccc2c(O)nccc12","spectrum_id":"CCMSLIB00000085840","spectrum_index":1062},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859941-01!Nomega-Methyl-5-hydroxy-trypt-amine oxalate salt","exact_mass":190.111,"inchikey":"DYOZWAJOUTVNAF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.118881,"smiles":"CNCCc1c[nH]c2ccc(O)cc12.OC(=O)C(=O)O","spectrum_id":"CCMSLIB00000085841","spectrum_index":1063},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076487-01!Ouabain octahydrate","exact_mass":584.283,"inchikey":"MVMUAXUYSJSGSG-LGEKDJQSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":585.296692,"smiles":"C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)/C/6=C/C(=O)OC6)[C@H](O)[C@H](O)[C@H]1O.O","spectrum_id":"CCMSLIB00000085842","spectrum_index":1064},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859938-01!8-(p-Sulfophenyl)theophylline hydrate","exact_mass":336.053,"inchikey":"AYQOEZBHENEBEJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.062012,"smiles":"Cn1c(=O)n(C)c2[nH]c(nc2c1=O)c3ccc(cc3)S(=O)(=O)O.O","spectrum_id":"CCMSLIB00000085843","spectrum_index":1065},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153175-01!Dihydroergotamine methanesulfonate salt11032-41-0","exact_mass":583.279,"inchikey":"ADYPXRFPBQGGAH-WVVAGBSPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":584.294739,"smiles":"CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085844","spectrum_index":1066},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069716-01!SULFABENZAMIDE","exact_mass":276.057,"inchikey":"PBCZLFBEBARBBI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.066528,"smiles":"Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2","spectrum_id":"CCMSLIB00000085845","spectrum_index":1067},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074203-01!","exact_mass":361.144,"inchikey":"GSDSWSVVBLHKDQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.155762,"smiles":"CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O","spectrum_id":"CCMSLIB00000085846","spectrum_index":1068},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148586-01!(+/-)-BAY K 8644","exact_mass":356.098,"inchikey":"YTMCTWONBYRCCU-NTCAYCPXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.109436,"smiles":"CO/C(=C\\1/C(C(=C(C)N=C1C)[N+](=O)[O-])c2ccccc2C(F)(F)F)/O","spectrum_id":"CCMSLIB00000085847","spectrum_index":1069},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165710-01!quetiapine","exact_mass":383.167,"inchikey":"URKOMYMAXPYINW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.178711,"smiles":"OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24","spectrum_id":"CCMSLIB00000085848","spectrum_index":1070},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001306422-01!138452-21-8","exact_mass":501.288,"inchikey":"RRJFVPUCXDGFJB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":502.302002,"smiles":"CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000085849","spectrum_index":1071},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153328-01!LE 300274694-98-3","exact_mass":290.178,"inchikey":"YEWGIGCYIAMFMA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.189056,"smiles":"CN1CCc2c(Cc3ccccc3CC1)[nH]c4ccccc24","spectrum_id":"CCMSLIB00000085850","spectrum_index":1072},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153787-01!Brinzolamide138890-62-7","exact_mass":383.064,"inchikey":"HCRKCZRJWPKOAR-JTQLQIEISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.076141,"smiles":"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N","spectrum_id":"CCMSLIB00000085851","spectrum_index":1073},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207177-01!Quercitrin hydrate208-322-5","exact_mass":448.101,"inchikey":"UGZLJOKGLBVBHF-IKGPWECESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":449.110901,"smiles":"C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O.O","spectrum_id":"CCMSLIB00000085852","spectrum_index":1074},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154260-01!Clemastine fumarate14976-57-9","exact_mass":343.17,"inchikey":"PMGQWSIVQFOFOQ-YKVZVUFRSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.182495,"smiles":"CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3.[O-]C(=O)/C=C/C(=O)[O-]","spectrum_id":"CCMSLIB00000085853","spectrum_index":1075},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001074071-01!4-HYDROXY-2-METHYL-N-2-PYRIDINYL-2H-THIENO[2,3-E]-1,2-THIAZINE-3-CARBOXAMIDE 1,1-DIOXIDE\"","exact_mass":337.019,"inchikey":"LZNWYQJJBLGYLT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.029968,"smiles":"CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3","spectrum_id":"CCMSLIB00000085854","spectrum_index":1076},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153205-01!","exact_mass":389.027,"inchikey":"BOCUKUHCLICSIY-QJWLJZLASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.03717,"smiles":"NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3C[C@@H]4C[C@H]3C=C4)cc1Cl","spectrum_id":"CCMSLIB00000085855","spectrum_index":1077},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076102-01!Westcort","exact_mass":446.267,"inchikey":"FZCHYNWYXKICIO-FZNHGJLXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":447.278961,"smiles":"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","spectrum_id":"CCMSLIB00000085856","spectrum_index":1078},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201742-01!","exact_mass":252.09,"inchikey":"CTRLABGOLIVAIY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":253.098938,"smiles":"NC(=O)N1c2ccccc2CC(=O)c3ccccc13","spectrum_id":"CCMSLIB00000085857","spectrum_index":1079},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001336041-01!23541-50-6","exact_mass":527.179,"inchikey":"GUGHGUXZJWAIAS-YCPWTVMKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.192444,"smiles":"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)C.Cl","spectrum_id":"CCMSLIB00000085858","spectrum_index":1080},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153416-01!(1S,9R)-(+)-beta-Hydrastine118-08-1\"","exact_mass":383.137,"inchikey":"JZUTXVTYJDCMDU-RBUKOAKNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.148804,"smiles":"COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5cc34","spectrum_id":"CCMSLIB00000085859","spectrum_index":1081},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153443-01!CLEMASTINE FUMARATE14976-57-9","exact_mass":343.17,"inchikey":"PMGQWSIVQFOFOQ-WLHGVMLRSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.181305,"smiles":"CN1CCCC1CCOC(C)(c2ccccc2)c3ccc(Cl)cc3.[O-]C(=O)/C=C/C(=O)[O-]","spectrum_id":"CCMSLIB00000085860","spectrum_index":1082},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153779-01!Practolol6673-35-4","exact_mass":266.163,"inchikey":"DURULFYMVIFBIR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.172699,"smiles":"CC(C)NCC(O)COc1ccc(NC(=O)C)cc1","spectrum_id":"CCMSLIB00000085861","spectrum_index":1083},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153905-01!(-)-Cinchonidine485-71-2","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-KODHJQJWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.183472,"smiles":"O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34","spectrum_id":"CCMSLIB00000085862","spectrum_index":1084},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154246-01!Proglumide6620-60-6","exact_mass":334.189,"inchikey":"DGMKFQYCZXERLX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":335.199371,"smiles":"CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1","spectrum_id":"CCMSLIB00000085863","spectrum_index":1085},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172481-01!SR 59230A oxalate salt","exact_mass":325.204,"inchikey":"XTBQNQMNFXNGLR-MKSBGGEFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.215088,"smiles":"CCc1ccccc1OC[C@@H](O)CN[C@H]2CCCc3ccccc23.OC(=O)C(=O)O","spectrum_id":"CCMSLIB00000085864","spectrum_index":1086},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332507-01!Dexamethasone50-02-2","exact_mass":392.2,"inchikey":"UREBDLICKHMUKA-CXSFZGCWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":393.210754,"smiles":"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","spectrum_id":"CCMSLIB00000085865","spectrum_index":1087},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028463-01!CIS-THIOTHIXENE","exact_mass":443.17,"inchikey":"GFBKORZTTCHDGY-UWVJOHFNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.182404,"smiles":"CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C/CCN4CCN(C)CC4)/c2c1","spectrum_id":"CCMSLIB00000085866","spectrum_index":1088},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859990-01!()-N6-(2-Phenylisopropyl)adenosine","exact_mass":385.175,"inchikey":"RIRGCFBBHQEQQH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.185974,"smiles":"CC(Cc1ccccc1)Nc2ncnc3n(cnc23)C4OC(CO)C(O)C4O","spectrum_id":"CCMSLIB00000085867","spectrum_index":1089},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056789-01!(R)()-DOI hydrochloride","exact_mass":321.023,"inchikey":"QVFDMWGKHUFODK-OGFXRTJISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.033936,"smiles":"COc1cc(C[C@@H](C)N)c(OC)cc1I.Cl","spectrum_id":"CCMSLIB00000085868","spectrum_index":1090},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154254-01!Glafenine hydrochloride65513-72-6","exact_mass":372.088,"inchikey":"CEUMONXVSJOJIH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":373.098907,"smiles":"OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23.Cl","spectrum_id":"CCMSLIB00000085869","spectrum_index":1091},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207243-01!Diazinon333-41-5","exact_mass":304.101,"inchikey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.112152,"smiles":"CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C","spectrum_id":"CCMSLIB00000085870","spectrum_index":1092},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222263-01!","exact_mass":527.179,"inchikey":"GUGHGUXZJWAIAS-QQYBVWGSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":528.192017,"smiles":"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)C.Cl","spectrum_id":"CCMSLIB00000085871","spectrum_index":1093},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222334-01!61718-82-9","exact_mass":318.156,"inchikey":"LFMYNZPAVPMEGP-PIDGMYBPSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.16748,"smiles":"COCCCC\\C(=N/OCCN)\\c1ccc(cc1)C(F)(F)F.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085872","spectrum_index":1094},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000736759-01!Guanabenz","exact_mass":230.013,"inchikey":"WDZVGELJXXEGPV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.021729,"smiles":"NC(=N)NN=Cc1c(Cl)cccc1Cl","spectrum_id":"CCMSLIB00000085874","spectrum_index":1095},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148462-01!alverine","exact_mass":281.214,"inchikey":"RYHCACJBKCOBTJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.225647,"smiles":"CCN(CCCc1ccccc1)CCCc2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085875","spectrum_index":1096},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001204918-01!4-Amino-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzenesulfonamide\"","exact_mass":284.04,"inchikey":"SVYBEBLNQGDRHF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":285.04953,"smiles":"CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1","spectrum_id":"CCMSLIB00000085876","spectrum_index":1097},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304019-01!","exact_mass":315.027,"inchikey":"XPOQHMRABVBWPR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.036957,"smiles":"FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc21)C#CC3CC3","spectrum_id":"CCMSLIB00000085877","spectrum_index":1098},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304042-01!WARFARIN81-81-2","exact_mass":308.105,"inchikey":"QTXVAVXCBMYBJW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.114746,"smiles":"CC(=O)CC(c1ccccc1)c2c(O)oc3ccccc3c2=O","spectrum_id":"CCMSLIB00000085878","spectrum_index":1099},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153378-01!SKF-89626 hydrobromide","exact_mass":247.067,"inchikey":"QAIGGSDECIJPNW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.075867,"smiles":"Oc1ccc(cc1O)C2CNCc3sccc23.Br","spectrum_id":"CCMSLIB00000085879","spectrum_index":1100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028517-01!","exact_mass":314.225,"inchikey":"RJKFOVLPORLFTN-LEKSSAKUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.234131,"smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000085881","spectrum_index":1101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055442-01!","exact_mass":454.283,"inchikey":"DOQPXTMNIUCOSY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":455.29303,"smiles":"COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC.Cl","spectrum_id":"CCMSLIB00000085882","spectrum_index":1102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077277-01!","exact_mass":287.167,"inchikey":"ZPMVNZLARAEGHB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.177917,"smiles":"CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1.Cl","spectrum_id":"CCMSLIB00000085883","spectrum_index":1103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077325-01!","exact_mass":255.008,"inchikey":"PYZRQGJRPPTADH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.016602,"smiles":"Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl","spectrum_id":"CCMSLIB00000085884","spectrum_index":1104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153402-01!SR 2640","exact_mass":370.132,"inchikey":"LMPZHLXYBWGGNT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.143524,"smiles":"OC(=O)c1ccccc1Nc2cccc(OCc3ccc4ccccc4n3)c2","spectrum_id":"CCMSLIB00000085885","spectrum_index":1105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172445-01!BRL 15572","exact_mass":406.181,"inchikey":"KQGJIKWDFWLCHO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.192139,"smiles":"OC(CN1CCN(CC1)c2cccc(Cl)c2)C(c3ccccc3)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000085886","spectrum_index":1106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860077-01!R(+)-SCH-23390 hydrochloride","exact_mass":287.108,"inchikey":"OYCAEWMSOPMASE-XFULWGLBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.117218,"smiles":"CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000085887","spectrum_index":1107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074083-01!60719-84-8","exact_mass":187.075,"inchikey":"RNLQIBCLLYYYFJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.082214,"smiles":"Nc1cc(cnc1O)c2ccncc2","spectrum_id":"CCMSLIB00000085888","spectrum_index":1108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001074182-01!N,N'-DIACETYL-1,6-DIAMINOHEXANE\"","exact_mass":200.152,"inchikey":"BNQSTAOJRULKNX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":201.160645,"smiles":"CC(=O)NCCCCCCNC(=O)C","spectrum_id":"CCMSLIB00000085889","spectrum_index":1109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000881203-01!ACTARIT18699-02-0","exact_mass":193.074,"inchikey":"MROJXXOCABQVEF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.081726,"smiles":"CC(=O)Nc1ccc(CC(=O)O)cc1","spectrum_id":"CCMSLIB00000085890","spectrum_index":1110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069723-01!FENBENDAZOLE43210-67-9","exact_mass":299.073,"inchikey":"HDDSHPAODJUKPD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.08255,"smiles":"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1","spectrum_id":"CCMSLIB00000085891","spectrum_index":1111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401399-01!CETRAXATE HCl","exact_mass":305.163,"inchikey":"USROQQUKEBHOFF-SKKCDYJJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.171783,"smiles":"NC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(CCC(=O)O)cc2.Cl","spectrum_id":"CCMSLIB00000085892","spectrum_index":1112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401449-01!Nifekalant hydrochloride","exact_mass":405.201,"inchikey":"YPVGGQKNWAKOPX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.210663,"smiles":"Cn1c(NCCN(CCO)CCCc2ccc(cc2)[N+](=O)[O-])cc(=O)n(C)c1=O.Cl","spectrum_id":"CCMSLIB00000085893","spectrum_index":1113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153392-01!JWH-015155471-08-2","exact_mass":327.162,"inchikey":"LJSBBBWQTLXQEN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.172943,"smiles":"CCCn1c(C)c(C(=O)c2cccc3ccccc23)c4ccccc14","spectrum_id":"CCMSLIB00000085894","spectrum_index":1114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002172463-01!N-Acetyl-L-trytophan 3,5-bis(trifluoromethyl)benzyl ester148451-96-1\"","exact_mass":472.122,"inchikey":"BYYQYXVAWXAYQC-IBGZPJMESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":473.132904,"smiles":"CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F","spectrum_id":"CCMSLIB00000085895","spectrum_index":1115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207196-01!Dimethoate60-51-5","exact_mass":229.0,"inchikey":"MCWXGJITAZMZEV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.007324,"smiles":"CNC(=O)CSP(=S)(OC)OC","spectrum_id":"CCMSLIB00000085896","spectrum_index":1116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860078-01!Citalopram","exact_mass":324.164,"inchikey":"WIHMBLDNRMIGDW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.174133,"smiles":"CN(C)CCCC1(OCc2cc(C#N)ccc21)c3ccc(F)cc3.Br","spectrum_id":"CCMSLIB00000085899","spectrum_index":1117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860083-01!Phenamil methanesulfonate salt","exact_mass":305.079,"inchikey":"MHPIZTURFVSLTJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.088379,"smiles":"NC(=NC(=O)c1nc(Cl)c(N)nc1N)Nc2ccccc2.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085900","spectrum_index":1118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074294-01!Fosmet732-11-6","exact_mass":316.995,"inchikey":"LMNZTLDVJIUSHT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.001831,"smiles":"COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O","spectrum_id":"CCMSLIB00000085901","spectrum_index":1119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076329-01!HYOSCINE HYDROCHLORIDE","exact_mass":303.147,"inchikey":"KXPXJGYSEPEXMF-MOUKNHLCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.155243,"smiles":"CN1[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000085902","spectrum_index":1120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076484-01!PHENTOLAMINE MESYLATE","exact_mass":281.153,"inchikey":"OGIYDFVHFQEFKQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.162476,"smiles":"Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000085903","spectrum_index":1121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077357-01!6-ETHOXY-2-BENZOTHIAZOLESULFONAMIDE","exact_mass":258.013,"inchikey":"OUZWUKMCLIBBOG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.021362,"smiles":"CCOc1ccc2nc(sc2c1)S(=O)(=O)N","spectrum_id":"CCMSLIB00000085904","spectrum_index":1122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148235-01!","exact_mass":279.162,"inchikey":"MHNSPTUQQIYJOT-SJDTYFKWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.171753,"smiles":"CN(C)CC/C=C/1\\c2ccccc2COc3ccccc13.Cl","spectrum_id":"CCMSLIB00000085905","spectrum_index":1123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172495-01!2-Chloro-N6-cyclopentyladenosine hemihydrate","exact_mass":369.12,"inchikey":"KBXPPBVZVGWZSS-ZBMQJGODSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":370.129059,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCC4)nc(Cl)nc23.O","spectrum_id":"CCMSLIB00000085906","spectrum_index":1124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028531-01!TOLFENAMIC ACID","exact_mass":261.056,"inchikey":"YEZNLOUZAIOMLT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":262.063385,"smiles":"Cc1c(Cl)cccc1Nc2ccccc2C(=O)O","spectrum_id":"CCMSLIB00000085907","spectrum_index":1125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859911-01!N-Acetyl-5-hydroxytryptamine","exact_mass":218.106,"inchikey":"MVAWJSIDNICKHF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.112549,"smiles":"CC(=O)NCCc1c[nH]c2ccc(O)cc12","spectrum_id":"CCMSLIB00000085908","spectrum_index":1126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056735-01!","exact_mass":260.152,"inchikey":"FIKFLLIUPUVONI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.160156,"smiles":"O=C1NCC2(CCN(CCc3ccccc3)CC2)O1.Cl","spectrum_id":"CCMSLIB00000085909","spectrum_index":1127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153444-01!6-CHLOROMELATONIN63762-74-3","exact_mass":266.082,"inchikey":"LUINDDOUWHRIPW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.090118,"smiles":"COc1cc2c(CCNC(=O)C)c[nH]c2cc1Cl","spectrum_id":"CCMSLIB00000085910","spectrum_index":1128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207232-01!HEXETIDINE141-94-6","exact_mass":339.361,"inchikey":"DTOUUUZOYKYHEP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.369751,"smiles":"CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1","spectrum_id":"CCMSLIB00000085911","spectrum_index":1129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153198-01!5-Carboxamidotryptamine hemiethanolate maleate salt","exact_mass":203.106,"inchikey":"PXRDFKQOHIZHFX-FJOGWHKWSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.112503,"smiles":"NCCc1c[nH]c2ccc(cc12)C(=O)N.CCO.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085912","spectrum_index":1130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153274-01!Z-L-Phe chloromethyl ketone26049-94-5","exact_mass":331.098,"inchikey":"OYHLRJGDELITAF-INIZCTEOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.104095,"smiles":"ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2","spectrum_id":"CCMSLIB00000085913","spectrum_index":1131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401459-01!IRSOGLADINE MALEATE","exact_mass":255.008,"inchikey":"PJLVTVAIERNDEQ-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":256.015991,"smiles":"Nc1nc(N)nc(n1)c2cc(Cl)ccc2Cl.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085914","spectrum_index":1132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000862190-01!3,7-Dimethyl-1-propargylxanthine\"","exact_mass":218.08,"inchikey":"IORPOFJLSIHJOG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.087646,"smiles":"Cn1cnc2n(C)c(=O)n(CC#C)c(=O)c12","spectrum_id":"CCMSLIB00000085915","spectrum_index":1133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069561-01!RITODRINE HYDROCHLORIDE","exact_mass":287.152,"inchikey":"IDLSITKDRVDKRV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.160156,"smiles":"CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2.Cl","spectrum_id":"CCMSLIB00000085916","spectrum_index":1134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056800-01!Mibefradil dihydrochloride hydrate","exact_mass":495.29,"inchikey":"WTEKKBNMVUOLJX-GDUXWEAWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":496.298798,"smiles":"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@@H]1C(C)C.O.Cl","spectrum_id":"CCMSLIB00000085917","spectrum_index":1135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001183715-01!OXYTETRACYCLINE (INTERNAL USE)79-57-2","exact_mass":460.148,"inchikey":"KTUXFHGUHYRDNF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.155548,"smiles":"CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4C3(C)O","spectrum_id":"CCMSLIB00000085918","spectrum_index":1136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207242-01!Propoxur114-26-1","exact_mass":209.105,"inchikey":"ISRUGXGCCGIOQO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":210.112549,"smiles":"CNC(=O)Oc1ccccc1OC(C)C","spectrum_id":"CCMSLIB00000085919","spectrum_index":1137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154132-01!Oxprenolol hydrochloride6452-73-9","exact_mass":265.168,"inchikey":"COAJXCLTPGGDAJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.176849,"smiles":"CC(C)NCC(O)COc1ccccc1OCC=C.Cl","spectrum_id":"CCMSLIB00000085920","spectrum_index":1138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069369-01!RILUZOLE1744-22-5","exact_mass":234.007,"inchikey":"FTALBRSUTCGOEG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":235.01532,"smiles":"Nc1nc2ccc(OC(F)(F)F)cc2s1","spectrum_id":"CCMSLIB00000085921","spectrum_index":1139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069549-01!Norflex4682-36-4","exact_mass":269.178,"inchikey":"MMMNTDFSPSQXJP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.184998,"smiles":"CN(C)CCOC(c1ccccc1)c2ccccc2C.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085922","spectrum_index":1140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148219-01!Deprenalin14611-52-0","exact_mass":187.136,"inchikey":"IYETZZCWLLUHIJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.142944,"smiles":"CC(Cc1ccccc1)N(C)CC#C.Cl","spectrum_id":"CCMSLIB00000085923","spectrum_index":1141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401367-01!TIAGABINE HCl","exact_mass":375.133,"inchikey":"YUKARLAABCGMCN-PKLMIRHRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":376.140717,"smiles":"Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C.Cl","spectrum_id":"CCMSLIB00000085924","spectrum_index":1142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153184-01!7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine\"","exact_mass":370.179,"inchikey":"FMETVQKSDIOGPX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.187439,"smiles":"Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5","spectrum_id":"CCMSLIB00000085925","spectrum_index":1143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154202-01!Nalbuphine hydrochloride23277-43-2","exact_mass":357.194,"inchikey":"YZLZPSJXMWGIFH-BCXQGASESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.200836,"smiles":"O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c54.Cl","spectrum_id":"CCMSLIB00000085926","spectrum_index":1144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207102-01!(+)-Dehydroabietylamine1446-61-3","exact_mass":285.246,"inchikey":"JVVXZOOGOGPDRZ-SLFFLAALSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.252563,"smiles":"CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@@]32C)c1","spectrum_id":"CCMSLIB00000085927","spectrum_index":1145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207059-01!7-Methoxy-4-methylcoumarin2555-28-4","exact_mass":190.063,"inchikey":"UDFPKNSWSYBIHO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.069885,"smiles":"COc1ccc2c(C)cc(=O)oc2c1","spectrum_id":"CCMSLIB00000085928","spectrum_index":1146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153955-01!Lycorine hydrochloride2188-68-3","exact_mass":287.116,"inchikey":"VUVNTYCHKZBOMV-XCIKPZSDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.121735,"smiles":"O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H](C32)[C@@H]1O.Cl","spectrum_id":"CCMSLIB00000085929","spectrum_index":1147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153367-01!Dehydroisoandrosterone 3-sulfate sodium salt dihydrate1099-87-2","exact_mass":368.166,"inchikey":"SQMZHJFLFXVQQR-UKZXZVQVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.170807,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)O)[C@@H]2CCC1=O.O.[Na+]","spectrum_id":"CCMSLIB00000085930","spectrum_index":1148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069729-01!603-50-9","exact_mass":361.131,"inchikey":"KHOITXIGCFIULA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.137878,"smiles":"CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3","spectrum_id":"CCMSLIB00000085931","spectrum_index":1149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001060846-01!","exact_mass":450.248,"inchikey":"VAHMWGICKYTGSY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":451.255188,"smiles":"Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4.Cl","spectrum_id":"CCMSLIB00000085932","spectrum_index":1150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165769-01!nefazodone","exact_mass":469.224,"inchikey":"VRBKIVRKKCLPHA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":470.22998,"smiles":"CCc1nn(CCCN2CCN(CC2)c3cccc(Cl)c3)c(=O)n1CCOc4ccccc4","spectrum_id":"CCMSLIB00000085933","spectrum_index":1151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195634-01!nelfinavir","exact_mass":567.313,"inchikey":"QAGYKUNXZHXKMR-HKWSIXNMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":568.316834,"smiles":"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","spectrum_id":"CCMSLIB00000085934","spectrum_index":1152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333730-01!","exact_mass":475.244,"inchikey":"QOYHHIBFXOOADH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":476.249969,"smiles":"Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5","spectrum_id":"CCMSLIB00000085935","spectrum_index":1153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153463-01!","exact_mass":588.184,"inchikey":"VJJPUSNTGOMMGY-MRVIYFEKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":589.186951,"smiles":"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","spectrum_id":"CCMSLIB00000085936","spectrum_index":1154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000069657-01!(1R,2R)-(-)-PSEUDOEPHEDRINE\"","exact_mass":165.115,"inchikey":"KWGRBVOPPLSCSI-SCZZXKLOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.120621,"smiles":"CN[C@H](C)[C@H](O)c1ccccc1","spectrum_id":"CCMSLIB00000085937","spectrum_index":1155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002207303-01!5,7-Dihydroxy-4-methylcoumarin2107-76-8\"","exact_mass":192.042,"inchikey":"QNVWGEJMXOQQPM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":193.048279,"smiles":"Cc1cc(=O)oc2cc(O)cc(O)c12","spectrum_id":"CCMSLIB00000085938","spectrum_index":1156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859957-01!N6-Cyclopentyladenosine","exact_mass":335.159,"inchikey":"SQMWSBKSHWARHU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":336.164185,"smiles":"OCC1OC(C(O)C1O)n2cnc3c(NC4CCCC4)ncnc23","spectrum_id":"CCMSLIB00000085939","spectrum_index":1157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153815-01!","exact_mass":275.167,"inchikey":"VXEAYBOGHINOKW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.173889,"smiles":"CN(C)CCC=C1c2ccccc2C=Cc3ccccc13.Cl","spectrum_id":"CCMSLIB00000085940","spectrum_index":1158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154236-01!Kawain500-64-1","exact_mass":230.094,"inchikey":"XEAQIWGXBXCYFX-GUOLPTJISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.099136,"smiles":"COC1=CC(=O)O[C@H](C1)/C=C/c2ccccc2","spectrum_id":"CCMSLIB00000085941","spectrum_index":1159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154027-01!Securinine5610-40-2","exact_mass":217.11,"inchikey":"SWZMSZQQJRKFBP-KKPNGEORSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":218.115372,"smiles":"O=C1OC2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34","spectrum_id":"CCMSLIB00000085942","spectrum_index":1160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401430-01!TRIMEBUTINE MALEATE","exact_mass":387.205,"inchikey":"FSRLGULMGJGKGI-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.209229,"smiles":"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085943","spectrum_index":1161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066369-01!Benzamidine","exact_mass":120.069,"inchikey":"PXXJHWLDUBFPOL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":121.074715,"smiles":"NC(=N)c1ccccc1","spectrum_id":"CCMSLIB00000085944","spectrum_index":1162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028566-01!Minoxidil","exact_mass":209.128,"inchikey":"IHGXBAMAHRLAOP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":210.133987,"smiles":"Nc1nc(cc(=N)n1O)N2CCCCC2","spectrum_id":"CCMSLIB00000085945","spectrum_index":1163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069359-01!D600","exact_mass":484.294,"inchikey":"OKCRIUNHEQSXFD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":485.299164,"smiles":"COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC.Cl","spectrum_id":"CCMSLIB00000085946","spectrum_index":1164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069645-01!ENOXACIN","exact_mass":320.128,"inchikey":"IDYZIJYBMGIQMJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.132935,"smiles":"CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3","spectrum_id":"CCMSLIB00000085947","spectrum_index":1165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401383-01!DIPHENOXYLATE","exact_mass":452.246,"inchikey":"SHTAFWKOISOCBI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":453.249664,"smiles":"CCOC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000085948","spectrum_index":1166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153782-01!Ritodrine hydrochloride23239-51-2","exact_mass":287.152,"inchikey":"IDLSITKDRVDKRV-XHXSRVRCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.157227,"smiles":"C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2.Cl","spectrum_id":"CCMSLIB00000085949","spectrum_index":1167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154021-01!Ifosfamide3778-73-2","exact_mass":260.025,"inchikey":"HOMGKSMUEGBAAB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.029785,"smiles":"ClCCNP1(=O)OCCCN1CCCl","spectrum_id":"CCMSLIB00000085950","spectrum_index":1168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154136-01!Naftifine hydrochloride65473-14-5","exact_mass":287.167,"inchikey":"OLUNPKFOFGZHRT-YGCVIUNWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.173798,"smiles":"CN(C/C=C/c1ccccc1)Cc2cccc3ccccc23.Cl","spectrum_id":"CCMSLIB00000085951","spectrum_index":1169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000028503-01!3,5-DIIODO-L-TYROSINE\"","exact_mass":432.867,"inchikey":"NYPYHUZRZVSYKL-ZETCQYMHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":433.870544,"smiles":"N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O","spectrum_id":"CCMSLIB00000085952","spectrum_index":1170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859992-01!R()-Apocodeine hydrochloride","exact_mass":281.142,"inchikey":"NIWCFXFECXNXGD-PFEQFJNWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.147278,"smiles":"COc1ccc2C[C@H]3N(C)CCc4cccc(c34)-c2c1O.Cl","spectrum_id":"CCMSLIB00000085953","spectrum_index":1171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148610-01!530-78-9","exact_mass":281.066,"inchikey":"LPEPZBJOKDYZAD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.071472,"smiles":"OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F","spectrum_id":"CCMSLIB00000085954","spectrum_index":1172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165699-01!VALDECOXIB","exact_mass":314.073,"inchikey":"LNPDTQAFDNKSHK-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.076508,"smiles":"Cc1onc(c1c2ccc(cc2)S(=O)(=O)N)c3ccccc3","spectrum_id":"CCMSLIB00000085955","spectrum_index":1173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165779-01!ARIPIPRAZOLE","exact_mass":447.148,"inchikey":"CEUORZQYGODEFX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":448.150818,"smiles":"Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl","spectrum_id":"CCMSLIB00000085956","spectrum_index":1174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201765-01!4-Amino-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide","exact_mass":264.068,"inchikey":"QPPBRPIAZZHUNT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.07254,"smiles":"Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1","spectrum_id":"CCMSLIB00000085957","spectrum_index":1175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333109-01!Benfluorex hydrochloride23642-66-2","exact_mass":351.145,"inchikey":"CJAVTWRYCDNHSM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.151001,"smiles":"CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2","spectrum_id":"CCMSLIB00000085958","spectrum_index":1176},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153138-01!IMID-4F hydrochloride","exact_mass":337.055,"inchikey":"TWVCONNNZSKLLX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.060211,"smiles":"Fc1cccc(CN(C2=NCCN2)c3c(Cl)cccc3Cl)c1.Cl","spectrum_id":"CCMSLIB00000085959","spectrum_index":1177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148159-01!METHYLPREDNISOLONE","exact_mass":374.209,"inchikey":"VHRSUDSXCMQTMA-PJHHCJLFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.212952,"smiles":"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","spectrum_id":"CCMSLIB00000085960","spectrum_index":1178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401401-01!Galanthamine","exact_mass":287.152,"inchikey":"QORVDGQLPPAFRS-XPSHAMGMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.155579,"smiles":"COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23.Br","spectrum_id":"CCMSLIB00000085961","spectrum_index":1179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000701320-01!N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)-N'-phenylurea\"","exact_mass":406.154,"inchikey":"BUUXBIIFLQVFAR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":407.159637,"smiles":"O=C(Nc1[nH]nc2nnc(c3ccccc3)c(c4ccccc4)c12)Nc5ccccc5","spectrum_id":"CCMSLIB00000085962","spectrum_index":1180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153192-01!Adenosine amine congener  hydrate","exact_mass":576.245,"inchikey":"JFRJCQJVFMHZOO-QZHHGCDDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.246155,"smiles":"NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4n(cnc34)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)cc2)cc1","spectrum_id":"CCMSLIB00000085963","spectrum_index":1181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222205-01!24526-64-5","exact_mass":238.147,"inchikey":"GEOCVSMCLVIOEV-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":239.153366,"smiles":"CN1CC(c2ccccc2)c3cccc(N)c3C1.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000085964","spectrum_index":1182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153159-01!CP-5594083002-04-4","exact_mass":376.298,"inchikey":"YNZFFALZMRAPHQ-SYYKKAFVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.301147,"smiles":"CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1","spectrum_id":"CCMSLIB00000085965","spectrum_index":1183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148634-01!Pyrilamine maleate salt","exact_mass":285.184,"inchikey":"JXYWFNAQESKDNC-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.189758,"smiles":"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000085967","spectrum_index":1184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401389-01!TOLTERODINE TARTRATE","exact_mass":325.241,"inchikey":"TWHNMSJGYKMTRB-VEIFNGETSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":326.247498,"smiles":"CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000085968","spectrum_index":1185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153957-01!Estropipate7280-37-7","exact_mass":350.119,"inchikey":"HZEQBCVBILBTEP-ZFINNJDLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":351.122284,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]2CCC1=O.C1CNCCN1","spectrum_id":"CCMSLIB00000085969","spectrum_index":1186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028483-01!1-(2-CHLOROPHENYL)-N-METHYL-N-(1-METHYLPROPYL)-3-ISOQUINOLINECARBOXAMIDE85532-75-8","exact_mass":352.134,"inchikey":"RAVIZVQZGXBOQO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.142059,"smiles":"CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl","spectrum_id":"CCMSLIB00000085971","spectrum_index":1187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056780-01!A-77636 hydrochloride","exact_mass":329.199,"inchikey":"BWHPNJVKFAPVOG-QYFJGNGUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.203918,"smiles":"NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C3(CC4CC5CC(C4)C3)C5.Cl","spectrum_id":"CCMSLIB00000085972","spectrum_index":1188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153177-01!5,6-Dichlorobenzimidazole 1-beta-D-ribofuranoside53-85-0\"","exact_mass":318.017,"inchikey":"XHSQDZXAVJRBMX-DDHJBXDOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.02243,"smiles":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(Cl)c(Cl)cc23","spectrum_id":"CCMSLIB00000085973","spectrum_index":1189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153942-01!Evoxine522-11-2","exact_mass":347.137,"inchikey":"FGANMDNHTVJAHL-CYBMUJFWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.142212,"smiles":"COc1c(OC[C@@H](O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12","spectrum_id":"CCMSLIB00000085974","spectrum_index":1190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222322-01!110429-35-1","exact_mass":329.143,"inchikey":"GELRVIPPMNMYGS-RVXRQPKJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.149628,"smiles":"Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3.Cl","spectrum_id":"CCMSLIB00000085975","spectrum_index":1191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074333-01!","exact_mass":362.209,"inchikey":"JYGXADMDTFJGBT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.213715,"smiles":"CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO","spectrum_id":"CCMSLIB00000085976","spectrum_index":1192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074341-01!WARFARIN SODIUM129-06-6","exact_mass":308.11,"inchikey":"KYITYFHKDODNCQ-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.109894,"smiles":"CC(=O)CC(c1ccccc1)c2c([O-])c3ccccc3oc2=O.[Na+]","spectrum_id":"CCMSLIB00000085977","spectrum_index":1193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000053094-01!THIABENDAZOLE148-79-8","exact_mass":201.036,"inchikey":"WJCNZQLZVWNLKY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":202.042908,"smiles":"c1nc(cs1)c2nc3ccccc3[nH]2","spectrum_id":"CCMSLIB00000085978","spectrum_index":1194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000756891-01!Oxamniquine","exact_mass":279.158,"inchikey":"XCGYUJZMCCFSRP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.164886,"smiles":"CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+](=O)[O-]","spectrum_id":"CCMSLIB00000085979","spectrum_index":1195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146938-01!56131-49-8","exact_mass":314.141,"inchikey":"GGWBHVILAJZWKJ-KJEVSKRMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.14621,"smiles":"CN/C(=C\\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1.Cl","spectrum_id":"CCMSLIB00000085980","spectrum_index":1196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001165720-01!doxazosin","exact_mass":451.186,"inchikey":"RUZYUOTYCVRMRZ-HXUWFJFHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":452.191406,"smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@H]4COc5ccccc5O4","spectrum_id":"CCMSLIB00000085981","spectrum_index":1197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001331735-01!","exact_mass":266.163,"inchikey":"UHWVSEOVJBQKBE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.167847,"smiles":"COc1ccc(CN2CCNCC2)c(OC)c1OC","spectrum_id":"CCMSLIB00000085982","spectrum_index":1198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335873-01!Oxytetracycline hydrochloride2058-46-0","exact_mass":460.148,"inchikey":"WNPLITIXMFABAF-WOYDFFIASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":461.152893,"smiles":"CN(C)[C@H]1C2[C@@H](O)C3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O.Cl","spectrum_id":"CCMSLIB00000085983","spectrum_index":1199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153964-01!Famprofazone22881-35-2","exact_mass":377.247,"inchikey":"GNUXVOXXWGNPIV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.253265,"smiles":"CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(c3ccccc3)c1=O","spectrum_id":"CCMSLIB00000085984","spectrum_index":1200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076491-01!Cortell","exact_mass":404.22,"inchikey":"ALEXXDVDDISNDU-JZYPGELDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.224976,"smiles":"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","spectrum_id":"CCMSLIB00000085985","spectrum_index":1201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859887-01!(S)-()-Propranolol hydrochloride","exact_mass":259.157,"inchikey":"ZMRUPTIKESYGQW-UQKRIMTDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.167114,"smiles":"CC(C)NC[C@H](O)COc1cccc2ccccc12.Cl","spectrum_id":"CCMSLIB00000085986","spectrum_index":1202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332570-01!Amodiaquin dihydrochloride dihydrate6398-98-7","exact_mass":355.145,"inchikey":"AOFIMJMWPZOPAJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":356.154449,"smiles":"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.O.Cl","spectrum_id":"CCMSLIB00000085987","spectrum_index":1203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172465-01!SKF-75670 hydrobromide","exact_mass":269.142,"inchikey":"KWTPHNVUAVFKGB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":270.150909,"smiles":"CN1CCc2cc(O)c(O)cc2C(C1)c3ccccc3.Br","spectrum_id":"CCMSLIB00000085988","spectrum_index":1204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207268-01!BENZANTHRONE82-05-3","exact_mass":230.073,"inchikey":"HUKPVYBUJRAUAG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.082001,"smiles":"O=C1c2ccccc2-c3cccc4cccc1c34","spectrum_id":"CCMSLIB00000085989","spectrum_index":1205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153777-01!Cefoperazone dihydrate","exact_mass":645.142,"inchikey":"HRRMBILIWABKRK-WERGMSTESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":646.150452,"smiles":"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O.O","spectrum_id":"CCMSLIB00000085990","spectrum_index":1206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207036-01!Propachlor1918-16-7","exact_mass":211.076,"inchikey":"MFOUDYKPLGXPGO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.085419,"smiles":"CC(C)N(C(=O)CCl)c1ccccc1","spectrum_id":"CCMSLIB00000085991","spectrum_index":1207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002638114-01!53-03-2","exact_mass":358.178,"inchikey":"XOFYZVNMUHMLCC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.187134,"smiles":"CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO","spectrum_id":"CCMSLIB00000085992","spectrum_index":1208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860076-01!L-701,324\"","exact_mass":363.066,"inchikey":"FLVRDMUHUXVRET-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.075775,"smiles":"Oc1nc2cc(Cl)ccc2c(O)c1c3cccc(Oc4ccccc4)c3","spectrum_id":"CCMSLIB00000085993","spectrum_index":1209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401390-01!LOMERIZINE DiHCl","exact_mass":468.222,"inchikey":"VCBYMCBOMLUKOO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":469.233521,"smiles":"COc1ccc(CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)c(OC)c1OC.Cl","spectrum_id":"CCMSLIB00000085994","spectrum_index":1210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153518-01!N-[2-(4-(4-Chlorophenyl)piperazin-1-yl)ethyl]-3-methoxybenzamide","exact_mass":373.156,"inchikey":"DQVARXSGNFBPMB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":374.165802,"smiles":"COc1cccc(c1)C(=O)NCCN2CCN(CC2)c3ccc(Cl)cc3","spectrum_id":"CCMSLIB00000085995","spectrum_index":1211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153821-01!Lumicolchicine gamma6901-14-0","exact_mass":399.168,"inchikey":"VKPVZFOUXUQJMW-FHSNZYRGSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":400.177765,"smiles":"COC1=C[C@H]2[C@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O","spectrum_id":"CCMSLIB00000085996","spectrum_index":1212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154113-01!Nomegestrol acetate58652-20-3","exact_mass":370.214,"inchikey":"IIVBFTNIGYRNQY-YQLZSBIMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.224426,"smiles":"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","spectrum_id":"CCMSLIB00000085997","spectrum_index":1213},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154187-01!Benoxinate hydrochloride5987-82-6","exact_mass":308.21,"inchikey":"PRGUDWLMFLCODA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.219727,"smiles":"CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC.Cl","spectrum_id":"CCMSLIB00000085998","spectrum_index":1214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001331716-01!","exact_mass":270.162,"inchikey":"DNXHEGUUPJUMQT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.170502,"smiles":"CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O","spectrum_id":"CCMSLIB00000085999","spectrum_index":1215},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028539-01!TIMOLOL MALEATE","exact_mass":316.157,"inchikey":"WLRMANUAADYWEA-NWASOUNVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.166718,"smiles":"CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000086000","spectrum_index":1216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859895-01!23142-01-0","exact_mass":333.23,"inchikey":"AKJDEXBCRLOVTH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":334.241913,"smiles":"CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000086001","spectrum_index":1217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056736-01!Quinidine sulfate salt dihydrate","exact_mass":324.184,"inchikey":"ZYCWGZVLCXRARB-AGDCMLNYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.192657,"smiles":"COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@H]4C=C)c2c1.OS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000086002","spectrum_index":1218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148158-01!HALOPERIDOL METABOLITE II","exact_mass":377.156,"inchikey":"WNZBBTJFOIOEMP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.165985,"smiles":"OC(CCCN1CCC(O)(CC1)c2ccc(Cl)cc2)c3ccc(F)cc3","spectrum_id":"CCMSLIB00000086003","spectrum_index":1219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304062-01!Griseofulvin126-07-8","exact_mass":352.071,"inchikey":"DDUHZTYCFQRHIY-RBHXEPJQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":353.080811,"smiles":"COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl","spectrum_id":"CCMSLIB00000086004","spectrum_index":1220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154193-01!Trimethobenzamide hydrochloride554-92-7","exact_mass":388.2,"inchikey":"WIIZEEPFHXAUND-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":389.210541,"smiles":"COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2.Cl","spectrum_id":"CCMSLIB00000086005","spectrum_index":1221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154135-01!Ioxaglic acid59017-64-0","exact_mass":1268.57,"inchikey":"TYYBFXNZMFNZJT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":1269.579346,"smiles":"CNC(=O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I","spectrum_id":"CCMSLIB00000086006","spectrum_index":1222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859982-01!()-MK-801 hydrogen maleate","exact_mass":221.12,"inchikey":"QLTXKCWMEZIHBJ-FWHYOZOBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.131699,"smiles":"C[C@]1(N[C@H]2Cc3ccccc31)c4ccccc24.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000086007","spectrum_index":1223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335870-01!Quinine hydrochloride dihydrate6119-47-7","exact_mass":324.184,"inchikey":"SGVZDMWHXVXUBY-HZQSTTLBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.19455,"smiles":"COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.O.Cl","spectrum_id":"CCMSLIB00000086008","spectrum_index":1224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153898-01!Isocorydine (+)475-67-2","exact_mass":341.163,"inchikey":"QELDJEKNFOQJOY-ZDUSSCGKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.17453,"smiles":"COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O","spectrum_id":"CCMSLIB00000086009","spectrum_index":1225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002695944-01!531-75-9","exact_mass":340.079,"inchikey":"CQYPGSKIFJFVDQ-QWFKVUSTSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.089661,"smiles":"OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O.O","spectrum_id":"CCMSLIB00000086010","spectrum_index":1226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207283-01!Alizarin72-48-0","exact_mass":240.042,"inchikey":"RGCKGOZRHPZPFP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.052429,"smiles":"Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O","spectrum_id":"CCMSLIB00000086011","spectrum_index":1227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153178-01!Tyrphostin AG 527133550-32-0","exact_mass":308.116,"inchikey":"UMGQVUWXNOJOSJ-KMHUVPDISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.125946,"smiles":"C[C@@H](NC(=O)/C(=C/c1ccc(O)c(O)c1)/C#N)c2ccccc2","spectrum_id":"CCMSLIB00000086012","spectrum_index":1228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069411-01!PREGNENOLONE ACETATE","exact_mass":358.251,"inchikey":"CRRKVZVYZQXICQ-RJJCNJEVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":359.261566,"smiles":"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","spectrum_id":"CCMSLIB00000086013","spectrum_index":1229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056784-01!Chloro-APB hydrobromide","exact_mass":329.118,"inchikey":"WLXGFAVTAAQOFH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.129608,"smiles":"Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c3ccccc3.Br","spectrum_id":"CCMSLIB00000086014","spectrum_index":1230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000701322-01!2-phenyl-1H-indole","exact_mass":193.089,"inchikey":"KLLLJCACIRKBDT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.099014,"smiles":"c1c([nH]c2ccccc12)c3ccccc3","spectrum_id":"CCMSLIB00000086015","spectrum_index":1231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001066393-01!5,7-Dichlorokynurenic acid monohydrate\"","exact_mass":256.965,"inchikey":"READYYZXDSXRQJ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":257.975769,"smiles":"OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1.O","spectrum_id":"CCMSLIB00000086016","spectrum_index":1232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154115-01!Methyldopate hydrochloride2508-79-4","exact_mass":239.116,"inchikey":"MBKUFCLQPYLOCC-YDALLXLXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":240.126892,"smiles":"COc1ccc(C[C@](C)(N)C(=O)O)cc1OC.Cl","spectrum_id":"CCMSLIB00000086017","spectrum_index":1233},{"adduct":"[M]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154057-01!Methylatropine nitrate52-88-0","exact_mass":304.191,"inchikey":"RHMKLRMJHMQLGQ-MYLLRIMASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.195709,"smiles":"C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.O[N+](=O)[O-]","spectrum_id":"CCMSLIB00000086018","spectrum_index":1234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859956-01!U-74389G","exact_mass":610.4,"inchikey":"ABCSSKWSUJMJCP-WQDFMEOSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":611.411438,"smiles":"C[C@@]12CC=C3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2CC[C@@H]1C(=O)CN5CCN(CC5)c6cc(nc(n6)N7CCCC7)N8CCCC8.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000086020","spectrum_index":1235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028731-01!1-ADAMANTANAMINE HYDROCHLORIDE","exact_mass":151.136,"inchikey":"WOLHOYHSEKDWQH-SOVZANNPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.146362,"smiles":"N[C@]1(C[C@@H]2C[C@H]3C[C@@H](C2)C1)C3.Cl","spectrum_id":"CCMSLIB00000086021","spectrum_index":1236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056583-01!","exact_mass":377.21,"inchikey":"LBVZWEWTNUDWNS-YRNVUSSQSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.223083,"smiles":"COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1","spectrum_id":"CCMSLIB00000086022","spectrum_index":1237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056787-01!(+)-N-Allylnormetazocine hydrochloride","exact_mass":257.178,"inchikey":"ZTGMHFIGNYXMJV-LQCMQXQBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.189636,"smiles":"C[C@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C.Cl","spectrum_id":"CCMSLIB00000086023","spectrum_index":1238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153280-01!","exact_mass":383.159,"inchikey":"WFXFYZULCQKPIP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.172882,"smiles":"COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4.Cl","spectrum_id":"CCMSLIB00000086024","spectrum_index":1239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153451-01!N-Oleoyldopamine105955-11-1","exact_mass":417.324,"inchikey":"QQBPLXNESPTPNU-KTKRTIGZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":418.338165,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1","spectrum_id":"CCMSLIB00000086025","spectrum_index":1240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222164-01!136-47-0","exact_mass":264.184,"inchikey":"PPWHTZKZQNXVAE-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":265.195618,"smiles":"CCCCNc1ccc(cc1)C(=O)OCCN(C)C.Cl","spectrum_id":"CCMSLIB00000086026","spectrum_index":1241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222241-01!","exact_mass":249.173,"inchikey":"RRCPAXJDDNWJBI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.184555,"smiles":"CC(C)NCC(O)COc1ccccc1CC=C.Cl","spectrum_id":"CCMSLIB00000086027","spectrum_index":1242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153907-01!Cinchonine118-10-5","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-QAMTZSDWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.184723,"smiles":"O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34","spectrum_id":"CCMSLIB00000086028","spectrum_index":1243},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS002153907-01!Cinchonine118-10-5","exact_mass":294.173,"inchikey":"KMPWYEUPVWOPIM-QAMTZSDWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":148.096542,"smiles":"O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34","spectrum_id":"CCMSLIB00000086029","spectrum_index":1244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860055-01!FPL 64176","exact_mass":347.152,"inchikey":"MDMWHKZANMNXTF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.165802,"smiles":"COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cc3ccccc3","spectrum_id":"CCMSLIB00000086030","spectrum_index":1245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860066-01!3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine\"","exact_mass":278.078,"inchikey":"GUOQUXNJZHGPQF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":279.091217,"smiles":"Cc1nnc2ccc(nn12)c3cccc(c3)C(F)(F)F","spectrum_id":"CCMSLIB00000086031","spectrum_index":1246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074941-01!Sulfinpyrazone","exact_mass":404.119,"inchikey":"MBGGBVCUIVRRBF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":405.131897,"smiles":"O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4","spectrum_id":"CCMSLIB00000086032","spectrum_index":1247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153997-01!Clobetasol propionate25122-46-7","exact_mass":466.192,"inchikey":"CBGUOGMQLZIXBE-DZLFUUCZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":467.20636,"smiles":"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","spectrum_id":"CCMSLIB00000086033","spectrum_index":1248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154130-01!Piperidolate hydrochloride129-77-1","exact_mass":323.189,"inchikey":"RBGWCEWDAHDPEH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":324.201996,"smiles":"CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000086034","spectrum_index":1249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153973-01!Althiazide5588-16-9","exact_mass":382.983,"inchikey":"VGLGVJVUHYTIIU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.99588,"smiles":"NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl","spectrum_id":"CCMSLIB00000086035","spectrum_index":1250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859969-01!","exact_mass":272.119,"inchikey":"VIDRYROWYFWGSY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":273.129425,"smiles":"CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1.Cl","spectrum_id":"CCMSLIB00000086036","spectrum_index":1251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028440-01!ACEMETACIN","exact_mass":415.082,"inchikey":"FSQKKOOTNAMONP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.097107,"smiles":"COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1","spectrum_id":"CCMSLIB00000086037","spectrum_index":1252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153410-01!Naltriben methanesulfonate hydrate","exact_mass":415.178,"inchikey":"VAGWKZSGWSRENH-HIAJFTJMSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":416.193146,"smiles":"Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)Cc7c6oc8ccccc78.CS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000086038","spectrum_index":1253},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222153-01!41372-20-7","exact_mass":267.126,"inchikey":"DQQCJDBYNZMPOA-FFXKMJQXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.138794,"smiles":"CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43.O.Cl","spectrum_id":"CCMSLIB00000086039","spectrum_index":1254},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000766260-01!Oxotremorine","exact_mass":206.142,"inchikey":"RSDOPYMFZBJHRL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":207.152588,"smiles":"O=C1CCCN1CC#CCN2CCCC2","spectrum_id":"CCMSLIB00000086040","spectrum_index":1255},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002638110-01!PREDNISOLONE50-24-8","exact_mass":360.194,"inchikey":"OIGNJSKKLXVSLS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.207092,"smiles":"CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO","spectrum_id":"CCMSLIB00000086041","spectrum_index":1256},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332601-01!Dehydroisoandrosterone 3-sulfate sodium salt dihydrate1099-87-2","exact_mass":368.166,"inchikey":"WUCCROHTFKHGNE-UKZXZVQVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":369.178589,"smiles":"C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)O)[C@@H]2CCC1=O.O.[Na]","spectrum_id":"CCMSLIB00000086042","spectrum_index":1257},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001240277-01!Isonicotinic acid but-2-enylidene-hydrazide","exact_mass":189.09,"inchikey":"YLWYNCPRXFCNLQ-CPBVQVPNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.101105,"smiles":"C/C=C/C=NNC(=O)c1ccncc1","spectrum_id":"CCMSLIB00000086043","spectrum_index":1258},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000859932-01!8-Cyclopentyl-1,3-dimethylxanthine\"","exact_mass":248.127,"inchikey":"SCVHFRLUNIOSGI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.140106,"smiles":"Cn1c(=O)n(C)c2[nH]c(nc2c1=O)C3CCCC3","spectrum_id":"CCMSLIB00000086044","spectrum_index":1259},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074901-01!erythromycin ethylsuccinate","exact_mass":861.509,"inchikey":"NSYZCCDSJNWWJL-YXOIYICCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":862.53186,"smiles":"CCOC(=O)CCC(=O)O[C@@H]1[C@H](C[C@@H](C)O[C@H]1O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C","spectrum_id":"CCMSLIB00000086045","spectrum_index":1260},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332630-01!Clomiphene citrate salt43054-45-1","exact_mass":405.186,"inchikey":"PYTMYKVIJXPNBD-OQKDUQJOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":406.202332,"smiles":"CCN(CC)CCOc1ccc(cc1)/C(=C(\\Cl)/c2ccccc2)/c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000086046","spectrum_index":1261},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222192-01!","exact_mass":374.176,"inchikey":"IPSVAUIEEPSJRZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.192047,"smiles":"OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.Cl","spectrum_id":"CCMSLIB00000086047","spectrum_index":1262},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001240268-01!1-(2,3,4-Trimethoxy-benzyl)-piperazine\"","exact_mass":266.163,"inchikey":"QHWBCHACIJBSFV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.175171,"smiles":"COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl","spectrum_id":"CCMSLIB00000086048","spectrum_index":1263},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304032-01!520-27-4","exact_mass":608.174,"inchikey":"GZSOSUNBTXMUFQ-YFAPSIMESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":609.190918,"smiles":"COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2","spectrum_id":"CCMSLIB00000086049","spectrum_index":1264},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001334037-01!Reboxetine mesylate hydrate","exact_mass":313.168,"inchikey":"SZPHEVAYLIVGRC-BAMQSBMESA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":314.182159,"smiles":"CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3.CS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000086050","spectrum_index":1265},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153284-01!","exact_mass":301.058,"inchikey":"BIXYYZIIJIXVFW-UUOKFMHZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.07074,"smiles":"Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O","spectrum_id":"CCMSLIB00000086051","spectrum_index":1266},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153324-01!MRS 1754","exact_mass":486.202,"inchikey":"AJBBEYXFRYFVNM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":487.218323,"smiles":"CCCn1c(=O)n(CCC)c2[nH]c(nc2c1=O)c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3","spectrum_id":"CCMSLIB00000086052","spectrum_index":1267},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153347-01!NECA","exact_mass":308.123,"inchikey":"JADDQZYHOWSFJD-FLNNQWSLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":309.136108,"smiles":"CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23","spectrum_id":"CCMSLIB00000086053","spectrum_index":1268},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001065596-01!FLUTAMIDE13311-84-7","exact_mass":276.072,"inchikey":"MKXKFYHWDHIYRV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":277.084991,"smiles":"CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F","spectrum_id":"CCMSLIB00000086054","spectrum_index":1269},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153863-01!Atovaquone95233-18-4","exact_mass":366.102,"inchikey":"BSJMWHQBCZFXBR-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":367.115479,"smiles":"OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)C(=O)c4ccccc14","spectrum_id":"CCMSLIB00000086056","spectrum_index":1270},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859966-01!U-62066","exact_mass":424.168,"inchikey":"FHEZDPDAYTVKKG-JLBKCEDKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":425.184662,"smiles":"CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccc(Cl)c(Cl)c4.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000086057","spectrum_index":1271},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860035-01!Tracazolate","exact_mass":304.19,"inchikey":"PCTRYMLLRKWXGF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":305.205109,"smiles":"CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12","spectrum_id":"CCMSLIB00000086058","spectrum_index":1272},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154036-01!(+) -Levobunolol hydrochloride47141-41-3","exact_mass":291.183,"inchikey":"DNTDOBSIBZKFCP-UTONKHPSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.197327,"smiles":"CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12.Cl","spectrum_id":"CCMSLIB00000086059","spectrum_index":1273},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154097-01!Fursultiamine Hydrochloride2105-43-3","exact_mass":398.145,"inchikey":"OPGOLNDOMSBSCW-CLNHMMGSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":399.159332,"smiles":"C/C(=C(/CCO)\\SSCC1CCCO1)/N(Cc2cnc(C)nc2N)C=O.Cl","spectrum_id":"CCMSLIB00000086060","spectrum_index":1274},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153172-01!Tyrphostin AG 490133550-30-8","exact_mass":294.1,"inchikey":"TUCIOBMMDDOEMM-RIYZIHGNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":295.112946,"smiles":"Oc1ccc(/C=C(\\C#N)/C(=O)NCc2ccccc2)cc1O","spectrum_id":"CCMSLIB00000086061","spectrum_index":1275},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153974-01!Isopyrin hydrochloride18342-39-7","exact_mass":245.153,"inchikey":"WJPVTNJDDFIBKU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":246.165009,"smiles":"CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O.Cl","spectrum_id":"CCMSLIB00000086062","spectrum_index":1276},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001244126-01!4-(2-(6-chloroquinazolin-4-ylamino)ethyl)phenol","exact_mass":299.083,"inchikey":"MZQYEXKXFXQJMD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":300.096283,"smiles":"Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1","spectrum_id":"CCMSLIB00000086064","spectrum_index":1277},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332637-01!Tiamulin","exact_mass":493.323,"inchikey":"UURAUHCOJAIIRQ-OTIUGTKVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":494.341064,"smiles":"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","spectrum_id":"CCMSLIB00000086065","spectrum_index":1278},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153151-01!(R,R)-cis-Diethyltetrahydro-2,8-chrysenediol138090-06-9\"","exact_mass":320.178,"inchikey":"MASYAWHPJCQLSW-ZIAGYGMSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.191071,"smiles":"CC[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@H]3CC","spectrum_id":"CCMSLIB00000086066","spectrum_index":1279},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333603-01!Chlorogenic acid hemihydrate6001-76-9","exact_mass":354.095,"inchikey":"VJUCUIDLZCJEQI-JJZNBIAISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.109009,"smiles":"O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O.O","spectrum_id":"CCMSLIB00000086067","spectrum_index":1280},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333174-01!BIS-(2-ETHYLHEXYL) PHTHALATE117-81-7","exact_mass":390.277,"inchikey":"BJQHLKABXJIVAM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.28949,"smiles":"CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC","spectrum_id":"CCMSLIB00000086068","spectrum_index":1281},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860067-01!PRE-084","exact_mass":317.199,"inchikey":"QUJWFJNHTBKCLU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.213928,"smiles":"O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000086069","spectrum_index":1282},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076112-01!73590-58-6","exact_mass":345.115,"inchikey":"SUBDBMMJDZJVOS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.128906,"smiles":"COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C","spectrum_id":"CCMSLIB00000086070","spectrum_index":1283},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153305-01!SDZ-205,557 hydrochloride137196-67-9\"","exact_mass":300.124,"inchikey":"JOWUQCJWCRNVMQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.138092,"smiles":"CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC.Cl","spectrum_id":"CCMSLIB00000086071","spectrum_index":1284},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153476-01!Quipazine maleate salt5786-68-5","exact_mass":213.127,"inchikey":"QYJJDHZHSCTBII-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.137878,"smiles":"C1CN(CCN1)c2ccc3ccccc3n2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000086072","spectrum_index":1285},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154081-01!Pronethalol hydrochloride51-02-5","exact_mass":229.147,"inchikey":"QONLGXRPRAIDGI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":230.159393,"smiles":"CC(C)NCC(O)c1ccc2ccccc2c1.Cl","spectrum_id":"CCMSLIB00000086073","spectrum_index":1286},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154157-01!Mephenytoin50-12-4","exact_mass":218.106,"inchikey":"GMHKMTDVRCWUDX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.116806,"smiles":"CCC1(NC(=O)N(C)C1=O)c2ccccc2","spectrum_id":"CCMSLIB00000086074","spectrum_index":1287},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859987-01!(+/-)-threo-1-Phenyl-2-decanoylamino-3-morpholino-1-propanol hydrochloride","exact_mass":390.288,"inchikey":"HVJHJOYQTSEKPK-BLDCTAJRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":391.304565,"smiles":"CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c2ccccc2.Cl","spectrum_id":"CCMSLIB00000086075","spectrum_index":1288},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860000-01!","exact_mass":340.155,"inchikey":"HFJFXXDHVWLIKX-YDALLXLXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.170746,"smiles":"CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC.Cl","spectrum_id":"CCMSLIB00000086076","spectrum_index":1289},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001074339-01!9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl 3-hydroxy-2-phenylpropanoate hydrochloride55-16-3\"","exact_mass":303.147,"inchikey":"KXPXJGYSEPEXMF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.1604,"smiles":"CN1C2CC(CC1C3OC32)OC(=O)C(CO)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000086077","spectrum_index":1290},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333190-01!(S)-(+)-Ketoprofen22071-15-4","exact_mass":254.094,"inchikey":"DKYWVDODHFEZIM-NSHDSACASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":255.106628,"smiles":"C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2","spectrum_id":"CCMSLIB00000086078","spectrum_index":1291},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401425-01!Indinavir Sulfate157810-81-6","exact_mass":613.363,"inchikey":"NUBQKPWHXMGDLP-BDEHJDMKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.380859,"smiles":"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.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000086079","spectrum_index":1292},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153226-01!CHLORPROTHIXENE HYDROCHLORIDE","exact_mass":315.085,"inchikey":"YWKRLOSRDGPEJR-FJUODKGNSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":316.099396,"smiles":"CN(C)CC/C=C/1\\c2ccccc2Sc3ccc(Cl)cc13.Cl","spectrum_id":"CCMSLIB00000086080","spectrum_index":1293},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153473-01!Efaroxan hydrochloride89197-00-2","exact_mass":216.126,"inchikey":"DWOIUCRHVWIHAH-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.138336,"smiles":"CCC1(Cc2ccccc2O1)C3=NCCN3.Cl","spectrum_id":"CCMSLIB00000086081","spectrum_index":1294},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401425-01!Indinavir Sulfate157810-81-6","exact_mass":613.363,"inchikey":"NUBQKPWHXMGDLP-BDEHJDMKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":636.362549,"smiles":"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.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000086083","spectrum_index":1295},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001401425-01!Indinavir Sulfate157810-81-6","exact_mass":613.363,"inchikey":"NUBQKPWHXMGDLP-BDEHJDMKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.696106,"smiles":"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.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000086084","spectrum_index":1296},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153842-01!Metixene hydrochloride1553-34-0","exact_mass":309.155,"inchikey":"RAOHHYUBMJLHNC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.170471,"smiles":"CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1.O.Cl","spectrum_id":"CCMSLIB00000086085","spectrum_index":1297},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153913-01!Quipazine dimaleate salt150323-78-7","exact_mass":213.127,"inchikey":"QYJJDHZHSCTBII-BTJKTKAUSA-L","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.137955,"smiles":"C1CN(CCN1)c2ccc3ccccc3n2.[O-]C(=O)/C=C\\C(=O)[O-]","spectrum_id":"CCMSLIB00000086086","spectrum_index":1298},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153940-01!Gelsemine509-15-9","exact_mass":322.168,"inchikey":"NFYYATWFXNPTRM-CLIGSAHWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.182404,"smiles":"CN1C[C@@]2(C=C)C3CC4OC[C@@H]3[C@@H]1[C@H]2[C@@]45C(=O)Nc6ccccc65","spectrum_id":"CCMSLIB00000086087","spectrum_index":1299},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154127-01!Iopanoic acid96-83-3","exact_mass":570.8,"inchikey":"OIRFJRBSRORBCM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":571.819641,"smiles":"CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O","spectrum_id":"CCMSLIB00000086088","spectrum_index":1300},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000860058-01!(+/-)-N-Allylnormetazocine hydrochloride","exact_mass":257.178,"inchikey":"ZTGMHFIGNYXMJV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.19101,"smiles":"CC1C2Cc3ccc(O)cc3C1(C)CCN2CC=C.Cl","spectrum_id":"CCMSLIB00000086092","spectrum_index":1301},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001146900-01!9-Amino-1,2,3,4-tetrahydroacridine hydrochloride hydrate\"","exact_mass":198.116,"inchikey":"PXGRMZYJAOQPNZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":199.127441,"smiles":"Nc1c2CCCCc2nc3ccccc13.O.Cl","spectrum_id":"CCMSLIB00000086093","spectrum_index":1302},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332652-01!Flunisolide3385-03-3","exact_mass":434.21,"inchikey":"XSFJVAJPIHIPKU-CCRGDLLISA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":435.2258,"smiles":"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","spectrum_id":"CCMSLIB00000086094","spectrum_index":1303},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222327-01!13614-98-7","exact_mass":457.185,"inchikey":"BMVXJFPUXYXFRZ-BLZUSIKDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":458.2005,"smiles":"CN(C)[C@@H]1C2CC3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C(=O)C(C(=O)N)C1=O)N(C)C.Cl","spectrum_id":"CCMSLIB00000086095","spectrum_index":1304},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028416-01!TETRAMISOLE HYDROCHLORIDE","exact_mass":204.072,"inchikey":"LAZPBGZRMVRFKY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.083572,"smiles":"C1CN2CC(N=C2S1)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000086096","spectrum_index":1305},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069541-01!NABUMETONE","exact_mass":228.115,"inchikey":"BLXXJMDCKKHMKV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":229.125763,"smiles":"COc1ccc2cc(CCC(=O)C)ccc2c1","spectrum_id":"CCMSLIB00000086097","spectrum_index":1306},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001074898-01!NU2058","exact_mass":247.143,"inchikey":"MWGXGTJJAOZBNW-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.156097,"smiles":"Nc1nc(OCC2CCCCC2)c3[nH]cnc3n1","spectrum_id":"CCMSLIB00000086098","spectrum_index":1307},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001183781-01!","exact_mass":267.126,"inchikey":"VMWNQDUVQKEIOC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.139191,"smiles":"CN1CCc2cccc-3c2C1Cc4ccc(O)c(O)c43","spectrum_id":"CCMSLIB00000086099","spectrum_index":1308},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154128-01!Pivmecillinam hydrochloride32887-03-9","exact_mass":439.214,"inchikey":"UHPXMYLONAGUPC-WKLLBTDKSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.230927,"smiles":"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O.Cl","spectrum_id":"CCMSLIB00000086101","spectrum_index":1309},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222251-01!83846-83-7","exact_mass":395.165,"inchikey":"MFRZXWWIKYCJRA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":396.180573,"smiles":"Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2.OC(=O)CCC(=O)O.O","spectrum_id":"CCMSLIB00000086102","spectrum_index":1310},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154168-01!Isoflupredone acetate338-98-7","exact_mass":420.195,"inchikey":"ZOCUOMKMBMEYQV-GSLJADNHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.210052,"smiles":"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","spectrum_id":"CCMSLIB00000086103","spectrum_index":1311},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028423-01!BROMPHENIRAMINE MALEATE","exact_mass":318.073,"inchikey":"SRGKFVAASLQVBO-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.086121,"smiles":"CN(C)CCC(c1ccc(Br)cc1)c2ccccn2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000086104","spectrum_index":1312},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056554-01!","exact_mass":356.088,"inchikey":"MLKXDPUZXIRXEP-MFOYZWKCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.102051,"smiles":"CC/1=C(CC(=O)O)c2cc(F)ccc2\\C1=C/c3ccc(cc3)S(=O)C","spectrum_id":"CCMSLIB00000086105","spectrum_index":1313},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148181-01!Pheniramine maleate salt","exact_mass":240.163,"inchikey":"SSOXZAQUVINQSA-BTJKTKAUSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.174683,"smiles":"CN(C)CCC(c1ccccc1)c2ccccn2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000086106","spectrum_index":1314},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148626-01!32780-64-6","exact_mass":328.179,"inchikey":"WQVZLXWQESQGIF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":329.193024,"smiles":"CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N.Cl","spectrum_id":"CCMSLIB00000086107","spectrum_index":1315},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001201802-01!","exact_mass":362.199,"inchikey":"XSOOSXRNMDUWEM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.214661,"smiles":"O=C1CCC(C2CCN(Cc3ccccc3)CC2)(C(=O)N1)c4ccccc4.Cl","spectrum_id":"CCMSLIB00000086108","spectrum_index":1316},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002207103-01!Dehydroabietylamine acetate2026-24-6","exact_mass":285.246,"inchikey":"BFAQRUGPWJVQDA-WFBUOHSLSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":286.26004,"smiles":"CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@@]32C)c1.CC(=O)[O-]","spectrum_id":"CCMSLIB00000086109","spectrum_index":1317},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859888-01!","exact_mass":287.152,"inchikey":"IDLSITKDRVDKRV-JSUROZADSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.164764,"smiles":"C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c2ccc(O)cc2.Cl","spectrum_id":"CCMSLIB00000086110","spectrum_index":1318},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153381-01!SKF-83959 hydrobromide80751-85-5","exact_mass":317.118,"inchikey":"FHYWNBUFNGHNCP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":318.131958,"smiles":"CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3cccc(C)c3.Br","spectrum_id":"CCMSLIB00000086111","spectrum_index":1319},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153879-01!Mometasone furoate83919-23-7","exact_mass":520.142,"inchikey":"WOFMFGQZHJDGCX-ZULDAHANSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":521.159424,"smiles":"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","spectrum_id":"CCMSLIB00000086112","spectrum_index":1320},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153889-01!Lobelanidine hydrochloride6112-86-3","exact_mass":339.22,"inchikey":"IDPAEJSVXMLVBS-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":340.234711,"smiles":"CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3.Cl","spectrum_id":"CCMSLIB00000086113","spectrum_index":1321},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153956-01!Karakoline39089-30-0","exact_mass":377.257,"inchikey":"HKQZUYOVMYOFIT-VEUUHKJVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":378.271973,"smiles":"CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5C(O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@H]6C[C@@H]32)C61","spectrum_id":"CCMSLIB00000086114","spectrum_index":1322},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154025-01!Iocetamic acid16034-77-8","exact_mass":613.806,"inchikey":"GSVQIUGOUKJHRC-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":614.824707,"smiles":"CC(CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O","spectrum_id":"CCMSLIB00000086115","spectrum_index":1323},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069442-01!MEDROXYPROGESTERONE ACETATE520-85-4","exact_mass":386.246,"inchikey":"PSGAAPLEWMOORI-PEINSRQWSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":387.260681,"smiles":"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","spectrum_id":"CCMSLIB00000086116","spectrum_index":1324},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069751-01!CARBINOXAMINE MALEATE","exact_mass":290.119,"inchikey":"GVNWHCVWDRNXAZ-WLHGVMLRSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.13092,"smiles":"CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000086117","spectrum_index":1325},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153292-01!R(+)-7-Hydroxy-DPAT hydrobromide159795-63-8","exact_mass":247.194,"inchikey":"ODNDMTWHRYECKX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":248.205444,"smiles":"CCCN(CCC)C1CCc2ccc(O)cc2C1.Br","spectrum_id":"CCMSLIB00000086118","spectrum_index":1326},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153893-01!Yohimbinic acid monohydrate522-87-2","exact_mass":340.179,"inchikey":"UXXCUDYYOMDFPX-GPRFVYSASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.19165,"smiles":"O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O.O","spectrum_id":"CCMSLIB00000086119","spectrum_index":1327},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172485-01!NS 1619153587-01-0","exact_mass":362.049,"inchikey":"YLFMCMWKHSDUCT-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.062714,"smiles":"Oc1nc2cc(ccc2n1c3cc(ccc3O)C(F)(F)F)C(F)(F)F","spectrum_id":"CCMSLIB00000086120","spectrum_index":1328},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332609-01!1-(5-ISOQUINOLINESULFONYL)-3-METHYLPIPERAZINE DIHYDROCHLORIDE","exact_mass":291.104,"inchikey":"OGXVDEJEPIUUQN-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.11618,"smiles":"CC1CNCCN1S(=O)(=O)c2cccc3cnccc23.Cl","spectrum_id":"CCMSLIB00000086121","spectrum_index":1329},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001331726-01!","exact_mass":408.145,"inchikey":"AGXGPZCCMKLYSL-GQQUDWLYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.159546,"smiles":"CCO/C(=C/1\\C(C(=C(C)N=C1COCCN)C(=O)OC)c2ccccc2Cl)/O.OS(=O)(=O)c1ccccc1","spectrum_id":"CCMSLIB00000086122","spectrum_index":1330},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154022-01!Novobiocin sodium salt1476-53-5","exact_mass":612.231,"inchikey":"WWPRGAYLRGSOSU-MIHLZWAISA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":613.249146,"smiles":"CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]","spectrum_id":"CCMSLIB00000086123","spectrum_index":1331},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066334-01!D-erythro-Dihydrosphingosine764-22-7","exact_mass":301.298,"inchikey":"OTKJDMGTUTTYMP-ZWKOTPCHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":302.311462,"smiles":"CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO","spectrum_id":"CCMSLIB00000086124","spectrum_index":1332},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148155-01!","exact_mass":314.182,"inchikey":"UWCVGPLTGZWHGS-ZORIOUSZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":315.195557,"smiles":"CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34.CS(=O)(=O)O","spectrum_id":"CCMSLIB00000086125","spectrum_index":1333},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001304022-01!","exact_mass":275.163,"inchikey":"PIJVFDBKTWXHHD-HIFRSBDPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.175232,"smiles":"CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1","spectrum_id":"CCMSLIB00000086126","spectrum_index":1334},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401398-01!Sertraline","exact_mass":305.074,"inchikey":"BLFQGGGGFNSJKA-XHXSRVRCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.086914,"smiles":"CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.Cl","spectrum_id":"CCMSLIB00000086127","spectrum_index":1335},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153926-01!Retrorsine480-54-6","exact_mass":351.168,"inchikey":"BCJMNZRQJAVDLD-CQRYIUNCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":352.181793,"smiles":"C/C=C\\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32","spectrum_id":"CCMSLIB00000086128","spectrum_index":1336},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222329-01!26305-03-3","exact_mass":685.463,"inchikey":"FAXGPCHRFPCXOO-LXTPJMTPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":686.482605,"smiles":"CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O","spectrum_id":"CCMSLIB00000086129","spectrum_index":1337},{"adduct":"[M+Na]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222329-01!26305-03-3","exact_mass":685.463,"inchikey":"FAXGPCHRFPCXOO-LXTPJMTPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":708.464416,"smiles":"CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O","spectrum_id":"CCMSLIB00000086130","spectrum_index":1338},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028574-01!CLOPAMIDE","exact_mass":345.091,"inchikey":"LBXHRAWDUMTPSE-AOOOYVTPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.105347,"smiles":"C[C@H]1CCC[C@@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N","spectrum_id":"CCMSLIB00000086131","spectrum_index":1339},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859986-01!N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide hydrochloride","exact_mass":340.101,"inchikey":"OMMOSRLIFSCDBL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.115051,"smiles":"NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12.Cl","spectrum_id":"CCMSLIB00000086132","spectrum_index":1340},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS000860019-01!R()-2,10,11-Trihydroxyaporphine hydrobromide\"","exact_mass":283.121,"inchikey":"SJXJEAQVHBGSDL-BTQNPOSSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.133026,"smiles":"CN1CCc2cc(O)cc-3c2[C@H]1Cc4ccc(O)c(O)c43.Br","spectrum_id":"CCMSLIB00000086133","spectrum_index":1341},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076135-01!Timolol maleate salt","exact_mass":316.157,"inchikey":"WLRMANUAADYWEA-NWASOUNVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":317.169922,"smiles":"CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2.OC(=O)/C=C\\C(=O)O","spectrum_id":"CCMSLIB00000086134","spectrum_index":1342},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146887-01!(+/-)-Metoprolol (+)-tartrate salt","exact_mass":267.183,"inchikey":"WPTKISQJQVFSQI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.195862,"smiles":"COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000086135","spectrum_index":1343},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3\"","exact_mass":191.131,"inchikey":"MMOXZBCLCQITDF-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":192.142044,"smiles":"CCN(CC)C(=O)c1cccc(C)c1","spectrum_id":"CCMSLIB00000086136","spectrum_index":1344},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001401397-01!","exact_mass":293.153,"inchikey":"MKBLHFILKIKSQM-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":294.165558,"smiles":"Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C.Cl","spectrum_id":"CCMSLIB00000086137","spectrum_index":1345},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153254-01!4-Chloro-DL-phenylalanine methyl ester hydrochloride14173-40-1","exact_mass":213.056,"inchikey":"GCBCWTWQAFLKJG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":214.066605,"smiles":"COC(=O)C(N)Cc1ccc(Cl)cc1.Cl","spectrum_id":"CCMSLIB00000086139","spectrum_index":1346},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153888-01!Hydrastine hydrochloride5936-28-7","exact_mass":383.137,"inchikey":"URBFHJWLYXILMP-VOMIJIAVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":384.151184,"smiles":"COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34.Cl","spectrum_id":"CCMSLIB00000086140","spectrum_index":1347},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153965-01!Bromopride4093-35-0","exact_mass":343.09,"inchikey":"GIYAQDDTCWHPPL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.102844,"smiles":"CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC","spectrum_id":"CCMSLIB00000086141","spectrum_index":1348},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154083-01!Reserpinic acid hydrochloride83-60-3","exact_mass":400.2,"inchikey":"QLKKMNXYROCXRE-BCRILHLVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":401.213654,"smiles":"CO[C@H]1[C@H](O)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)O.Cl","spectrum_id":"CCMSLIB00000086142","spectrum_index":1349},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154185-01!Amyleine hydrochloride532-59-2","exact_mass":235.157,"inchikey":"YCAXNWFCHTZUMD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.168854,"smiles":"CCC(C)(CN(C)C)OC(=O)c1ccccc1.Cl","spectrum_id":"CCMSLIB00000086143","spectrum_index":1350},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001195633-01!clopidogrel","exact_mass":321.059,"inchikey":"GKTWGGQPFAXNFI-HNNXBMFYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.072266,"smiles":"COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl","spectrum_id":"CCMSLIB00000086145","spectrum_index":1351},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002177899-01!Clonixin Lysinate55837-30-4","exact_mass":262.051,"inchikey":"CVNFYQCHAWFYQI-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.062897,"smiles":"Cc1c(Cl)cccc1Nc2ncccc2C(=O)O.C(CCN)CC(C(=O)[O-])N","spectrum_id":"CCMSLIB00000086146","spectrum_index":1352},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056802-01!Adenosine amine congener","exact_mass":576.245,"inchikey":"HVJGNAHENNXYLP-QZHHGCDDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":577.258362,"smiles":"NCCNC(=O)Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4n(cnc34)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)cc2)c1","spectrum_id":"CCMSLIB00000086147","spectrum_index":1353},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001056802-01!Adenosine amine congener","exact_mass":576.245,"inchikey":"HVJGNAHENNXYLP-QZHHGCDDSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.132599,"smiles":"NCCNC(=O)Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4n(cnc34)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)cc2)c1","spectrum_id":"CCMSLIB00000086148","spectrum_index":1354},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028603-01!SULFAMETHIZOLE","exact_mass":270.025,"inchikey":"VACCAVUAMIDAGB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":271.035217,"smiles":"Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1","spectrum_id":"CCMSLIB00000086149","spectrum_index":1355},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076683-01!QUINAPRIL HYDROCHLORIDE","exact_mass":438.215,"inchikey":"IBBLRJGOOANPTQ-JKVLGAQCSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":439.229218,"smiles":"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O.Cl","spectrum_id":"CCMSLIB00000086150","spectrum_index":1356},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153801-01!Bacampicillin hydrochloride37661-08-8","exact_mass":465.157,"inchikey":"IWVTXAGTHUECPN-ANBBSHPLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.171082,"smiles":"CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O.Cl","spectrum_id":"CCMSLIB00000086151","spectrum_index":1357},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154093-01!Azapropazone13539-59-8","exact_mass":300.159,"inchikey":"MPHPHYZQRGLTBO-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":301.170197,"smiles":"CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C","spectrum_id":"CCMSLIB00000086152","spectrum_index":1358},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154116-01!Levocabastine hydrochloride79547-78-7","exact_mass":420.221,"inchikey":"OICFWWJHIMKBCD-VALQNVSPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":421.23526,"smiles":"C[C@@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@H]3CC[C@](CC3)(C#N)c4ccc(F)cc4.Cl","spectrum_id":"CCMSLIB00000086153","spectrum_index":1359},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001055411-01!125-33-7","exact_mass":218.106,"inchikey":"DQMZLTXERSFNPB-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.115601,"smiles":"CCC1(C(=O)NCNC1=O)c2ccccc2","spectrum_id":"CCMSLIB00000086156","spectrum_index":1360},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028619-01!BUTACAINE149-16-6","exact_mass":306.231,"inchikey":"HQFWVSGBVLEQGA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.243011,"smiles":"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1","spectrum_id":"CCMSLIB00000086158","spectrum_index":1361},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859898-01!","exact_mass":337.204,"inchikey":"POZRVZJJTULAOH-ZIKCMSSPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.216553,"smiles":"CC12CCC3C(CCC4=Cc5oncc5CC34C)C2CC[C@@]1(O)C#C","spectrum_id":"CCMSLIB00000086159","spectrum_index":1362},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001174930-01!2-(4-Hydroxyphenylazo)benzoic acid","exact_mass":242.069,"inchikey":"DWQOTEPNRWVUDA-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.080017,"smiles":"OC(=O)c1ccccc1N=Nc2ccc(O)cc2","spectrum_id":"CCMSLIB00000086160","spectrum_index":1363},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153308-01!Tetraisopropyl pyrophosphoramide513-00-8","exact_mass":342.195,"inchikey":"IOIMDJXKIMCMIG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":343.207764,"smiles":"CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C","spectrum_id":"CCMSLIB00000086161","spectrum_index":1364},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154259-01!BUPIVACAINE HYDROCHLORIDE","exact_mass":288.22,"inchikey":"SIEYLFHKZGLBNX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":289.232483,"smiles":"CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C.Cl","spectrum_id":"CCMSLIB00000086162","spectrum_index":1365},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001066543-01!124-94-7","exact_mass":394.179,"inchikey":"GFNANZIMVAIWHM-OBYCQNJPSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":395.191498,"smiles":"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","spectrum_id":"CCMSLIB00000086163","spectrum_index":1366},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000069643-01!BENZOYL-BETA-ALANINE","exact_mass":193.074,"inchikey":"CWXYHOHYCJXYFQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.083176,"smiles":"OC(=O)CCNC(=O)c1ccccc1","spectrum_id":"CCMSLIB00000086164","spectrum_index":1367},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS001174880-01!2,4-DIHYDROXY-6-[10-HYDROXY-6-OXO-UNDECYL]BENZOIC ACID MICRO-LACTONE\"","exact_mass":320.162,"inchikey":"APJDQUGPCJRQRJ-LBPRGKRZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.174194,"smiles":"C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1","spectrum_id":"CCMSLIB00000086165","spectrum_index":1368},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153841-01!Iobenguane sulfate","exact_mass":274.992,"inchikey":"NMHJRGCKGFRFAQ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":276.003082,"smiles":"NC(=N)NCc1cccc(I)c1.OS(=O)(=O)O","spectrum_id":"CCMSLIB00000086167","spectrum_index":1369},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154030-01!(-) -Levobunolol hydrochloride27912-14-7","exact_mass":291.183,"inchikey":"DNTDOBSIBZKFCP-YDALLXLXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":292.195679,"smiles":"CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12.Cl","spectrum_id":"CCMSLIB00000086168","spectrum_index":1370},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002172490-01!Ro 8-4304","exact_mass":370.169,"inchikey":"NYFXHCMXYODFLP-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":371.181976,"smiles":"NC(=O)c1ccc(OCCC(O)N2CCC(=CC2)c3ccc(F)cc3)cc1.Cl","spectrum_id":"CCMSLIB00000086169","spectrum_index":1371},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153947-01!Dydrogesterone152-62-5","exact_mass":312.209,"inchikey":"JGMOKGBVKVMRFX-HQZYFCCVSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":313.220703,"smiles":"CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000086170","spectrum_index":1372},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001146968-01!(+/-)-DROPROPIZINE","exact_mass":236.152,"inchikey":"PTVWPYVOOKLBCG-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":237.162338,"smiles":"OCC(O)CN1CCN(CC1)c2ccccc2","spectrum_id":"CCMSLIB00000086171","spectrum_index":1373},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000701321-01!N-benzyl-N-(4-quinazolinyl)amine","exact_mass":235.111,"inchikey":"FVWANTDQRFSCAL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":236.121506,"smiles":"C(Nc1ncnc2ccccc12)c3ccccc3","spectrum_id":"CCMSLIB00000086172","spectrum_index":1374},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148237-01!","exact_mass":822.405,"inchikey":"JQXXHWHPUNPDRT-ZNQWNCHJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":823.422668,"smiles":"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","spectrum_id":"CCMSLIB00000086173","spectrum_index":1375},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153924-01!Hydroquinine hydrobromide hydrate304695-81-6","exact_mass":326.199,"inchikey":"IWSVSZYIGVGHCN-RYQNUWOSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":327.210693,"smiles":"CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34.Br.O","spectrum_id":"CCMSLIB00000086174","spectrum_index":1376},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002222333-01!64887-14-5","exact_mass":387.227,"inchikey":"XDIPBBFMQZVYAH-GOSREXKOSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":388.239105,"smiles":"COc1ccccc1N2CCN(CCC\\N=C\\3/CC(=O)N(C)C(=O)N3C)CC2.Cl","spectrum_id":"CCMSLIB00000086175","spectrum_index":1377},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001332396-01!Quinine hemisulfate salt monohydrate","exact_mass":324.184,"inchikey":"ZYCWGZVLCXRARB-HZQSTTLBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":325.194641,"smiles":"COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000086176","spectrum_index":1378},{"adduct":"[M+2H]2+","analyzer":null,"charge":2,"chromatography":null,"compound_name":"MLS001332396-01!Quinine hemisulfate salt monohydrate","exact_mass":324.184,"inchikey":"ZYCWGZVLCXRARB-HZQSTTLBSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.101379,"smiles":"COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000086177","spectrum_index":1379},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001335972-01!5beta-Pregnan-3alpha-ol-20-one128-20-1","exact_mass":318.256,"inchikey":"AURFZBICLPNKBZ-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":319.266388,"smiles":"CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C","spectrum_id":"CCMSLIB00000086178","spectrum_index":1380},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000028477-01!ESTRADIOL BENZOATE","exact_mass":376.204,"inchikey":"UYIFTLBWAOGQBI-BZDYCCQFSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.215332,"smiles":"C[C@@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]2CC[C@@H]1O","spectrum_id":"CCMSLIB00000086179","spectrum_index":1381},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859924-01!Aminoglutethimide","exact_mass":232.121,"inchikey":"ROBVIMPUHSLWNV-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.130875,"smiles":"CCC1(CCC(=O)NC1=O)c2ccc(N)cc2","spectrum_id":"CCMSLIB00000086180","spectrum_index":1382},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001056774-01!S(?)-Pindolol","exact_mass":248.152,"inchikey":"JZQKKSLKJUAGIC-NSHDSACASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":249.162445,"smiles":"CC(C)NC[C@H](O)COc1cccc2[nH]ccc12","spectrum_id":"CCMSLIB00000086181","spectrum_index":1383},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076089-01!","exact_mass":408.17,"inchikey":"NBMKJKDGKREAPL-DVTGEIKXSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":409.181519,"smiles":"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(O)C(=O)CO","spectrum_id":"CCMSLIB00000086182","spectrum_index":1384},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076275-01!DIBUCAINE HYDROCHLORIDE","exact_mass":343.226,"inchikey":"IVHBBMHQKZBJEU-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.238281,"smiles":"CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl","spectrum_id":"CCMSLIB00000086183","spectrum_index":1385},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001148189-01!Maprotiline hydrochloride10347-81-6","exact_mass":277.183,"inchikey":"NZDMFGKECODQRY-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":278.194061,"smiles":"CNCCCC1(CCC2c3ccccc31)c4ccccc24.Cl","spectrum_id":"CCMSLIB00000086184","spectrum_index":1386},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153190-01!(+/-)-Bay K864471145-03-4","exact_mass":356.098,"inchikey":"YTMCTWONBYRCCU-QINSGFPZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":357.109619,"smiles":"CO/C(=C/1\\C(C(=C(C)N=C1C)[N+](=O)[O-])c2ccccc2C(F)(F)F)/O","spectrum_id":"CCMSLIB00000086185","spectrum_index":1387},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001077274-01!","exact_mass":266.131,"inchikey":"NFDFQCUYFHCNBW-SCGPFSFSSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.14032,"smiles":"C/C=C(/C(=C/C)/c1ccc(O)cc1)\\c2ccc(O)cc2","spectrum_id":"CCMSLIB00000086186","spectrum_index":1388},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153864-01!(S)-()-Atenolol","exact_mass":266.163,"inchikey":"METKIMKYRPQLGS-LBPRGKRZSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.172852,"smiles":"CC(C)NC[C@H](O)COc1ccc(CC(=O)N)cc1","spectrum_id":"CCMSLIB00000086187","spectrum_index":1389},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154071-01!Florfenicol73231-34-2","exact_mass":357.0,"inchikey":"AYIRNRDRBQJXIF-NXEZZACHSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":358.010132,"smiles":"CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl","spectrum_id":"CCMSLIB00000086188","spectrum_index":1390},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS000859954-01!p-Iodoclonidine hydrochloride","exact_mass":354.914,"inchikey":"ULCGXOSKNHMYAX-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":355.926117,"smiles":"Clc1cc(I)cc(Cl)c1NC2=NCCN2.Cl","spectrum_id":"CCMSLIB00000086189","spectrum_index":1391},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001076071-01!","exact_mass":229.992,"inchikey":"GDLBFKVLRPITMI-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.001038,"smiles":"CC1=NS(=O)(=O)c2cc(Cl)ccc2N1","spectrum_id":"CCMSLIB00000086190","spectrum_index":1392},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS001333147-01!Tetracycline hydrochloride64-75-5","exact_mass":444.153,"inchikey":"NTHVZGBRZYCENJ-BZJZLAOJSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":445.16507,"smiles":"CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O.Cl","spectrum_id":"CCMSLIB00000086191","spectrum_index":1393},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"MLS002153861-01!Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride2984-97-0\"","exact_mass":207.126,"inchikey":"UJXLTDHDLUBZBL-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":208.135742,"smiles":"COc1cc2CCNC(C)c2cc1OC.Cl","spectrum_id":"CCMSLIB00000086192","spectrum_index":1394},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153877-01!5908-99-6","exact_mass":289.168,"inchikey":"PVGPXGKNDGTPTD-UHFFFAOYSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.179138,"smiles":"CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.OS(=O)(=O)O.O","spectrum_id":"CCMSLIB00000086193","spectrum_index":1395},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153951-01!10180-88-8","exact_mass":262.121,"inchikey":"ADUHAEBXPKBNDK-OULSSNOLSA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":263.130524,"smiles":"C[C@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C.O","spectrum_id":"CCMSLIB00000086194","spectrum_index":1396},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002153962-01!3-alpha-Hydroxy-5-beta-androstan-17-one53-42-9","exact_mass":290.225,"inchikey":"QGXBDMJGAMFCBF-WRZMNKJASA-N","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":291.234467,"smiles":"C[C@@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O","spectrum_id":"CCMSLIB00000086195","spectrum_index":1397},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MLS002154035-01!Tolmetin sodium salt dihydrate64490-92-2","exact_mass":257.097,"inchikey":"BMSZSJMGNZHKRE-UHFFFAOYSA-M","instrument":"qTof","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.115265,"smiles":"Cc1ccc(cc1)C(=O)c2ccc(CC(=O)[O-])n2C.O.[Na+]","spectrum_id":"CCMSLIB00000086196","spectrum_index":1398}]